data_001 # _chem_comp.id 001 _chem_comp.name "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H42 F2 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms FKB-001 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-06 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 624.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 001 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1J4R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 001 C01 C01 C 0 1 Y N N 26.108 12.501 25.848 0.484 -0.006 -3.053 C01 001 1 001 C02 C02 C 0 1 Y N N 25.498 13.476 26.660 0.579 1.363 -3.213 C02 001 2 001 C03 C03 C 0 1 Y N N 26.077 13.812 27.910 1.689 1.916 -3.833 C03 001 3 001 C04 C04 C 0 1 Y N N 27.271 13.166 28.347 2.705 1.090 -4.300 C04 001 4 001 C05 C05 C 0 1 Y N N 27.879 12.190 27.538 2.609 -0.286 -4.132 C05 001 5 001 C06 C06 C 0 1 Y N N 27.300 11.861 26.289 1.495 -0.831 -3.510 C06 001 6 001 O03 O03 O 0 1 N N N 25.493 14.769 28.709 1.781 3.264 -3.990 O03 001 7 001 C07 C07 C 0 1 N N N 24.318 15.454 28.253 0.597 3.827 -3.422 C07 001 8 001 O04 O04 O 0 1 N N N 27.862 13.516 29.556 3.796 1.629 -4.910 O04 001 9 001 C08 C08 C 0 1 N N N 27.081 13.366 30.766 3.501 1.688 -6.307 C08 001 10 001 O05 O05 O 0 1 N N N 29.004 11.523 28.001 3.603 -1.098 -4.582 O05 001 11 001 C09 C09 C 0 1 N N N 29.839 10.812 27.079 3.214 -2.438 -4.272 C09 001 12 001 C10 C10 C 0 1 N N N 25.502 12.055 24.548 -0.724 -0.603 -2.378 C10 001 13 001 F10 F10 F 0 1 N N N 24.509 12.877 24.144 -1.837 0.211 -2.610 F10 001 14 001 F11 F11 F 0 1 N N N 24.945 10.855 24.781 -0.964 -1.880 -2.894 F11 001 15 001 C11 C11 C 0 1 N N N 26.460 11.880 23.441 -0.473 -0.700 -0.895 C11 001 16 001 O11 O11 O 0 1 N N N 26.822 10.747 23.163 -0.825 0.199 -0.160 O11 001 17 001 N12 N12 N 0 1 N N N 26.958 12.941 22.761 0.142 -1.785 -0.385 N12 001 18 001 C12 C12 C 0 1 N N N 26.680 14.371 23.122 0.658 -2.838 -1.270 C12 001 19 001 C13 C13 C 0 1 N N N 26.326 15.255 21.885 2.135 -3.077 -0.941 C13 001 20 001 C14 C14 C 0 1 N N N 27.344 15.061 20.741 2.279 -3.385 0.551 C14 001 21 001 C15 C15 C 0 1 N N N 27.564 13.571 20.408 1.790 -2.187 1.369 C15 001 22 001 C16 C16 C 0 1 N N S 27.938 12.754 21.659 0.314 -1.935 1.067 C16 001 23 001 C17 C17 C 0 1 N N N 29.320 13.158 22.147 -0.138 -0.679 1.766 C17 001 24 001 O17 O17 O 0 1 N N N 30.235 13.267 21.354 0.483 0.348 1.624 O17 001 25 001 O18 O18 O 0 1 N N N 29.567 13.406 23.456 -1.230 -0.700 2.546 O18 001 26 001 C18 C18 C 0 1 N N S 30.921 13.770 23.757 -1.665 0.510 3.220 C18 001 27 001 C19 C19 C 0 1 N N N 31.603 12.604 24.468 -0.998 0.597 4.595 C19 001 28 001 C20 C20 C 0 1 N N N 33.010 13.010 24.940 0.522 0.627 4.423 C20 001 29 001 C21 C21 C 0 1 N N N 33.954 11.846 24.721 1.189 0.713 5.797 C21 001 30 001 C22 C22 C 0 1 Y N N 34.617 11.998 23.378 2.687 0.743 5.628 C22 001 31 001 C23 C23 C 0 1 Y N N 35.552 13.034 23.155 3.413 -0.433 5.615 C23 001 32 001 N23 N23 N 0 1 Y N N 36.204 13.109 21.980 4.722 -0.415 5.462 N23 001 33 001 C24 C24 C 0 1 Y N N 35.987 12.205 20.983 5.389 0.714 5.327 C24 001 34 001 C25 C25 C 0 1 Y N N 35.064 11.161 21.140 4.731 1.929 5.335 C25 001 35 001 C26 C26 C 0 1 Y N N 34.371 11.062 22.354 3.354 1.950 5.489 C26 001 36 001 C27 C27 C 0 1 N N N 30.983 15.038 24.632 -3.185 0.480 3.392 C27 001 37 001 C28 C28 C 0 1 N N N 29.607 15.614 24.881 -3.852 0.394 2.018 C28 001 38 001 C29 C29 C 0 1 N N N 29.219 15.326 26.330 -5.372 0.364 2.189 C29 001 39 001 C30 C30 C 0 1 Y N N 28.253 16.389 26.784 -6.028 0.278 0.836 C30 001 40 001 C31 C31 C 0 1 Y N N 27.048 16.577 26.093 -6.299 -0.956 0.276 C31 001 41 001 C32 C32 C 0 1 Y N N 26.148 17.559 26.509 -6.902 -1.034 -0.966 C32 001 42 001 C33 C33 C 0 1 Y N N 26.454 18.360 27.617 -7.234 0.122 -1.647 C33 001 43 001 C34 C34 C 0 1 Y N N 27.662 18.169 28.307 -6.964 1.357 -1.087 C34 001 44 001 C35 C35 C 0 1 Y N N 28.561 17.186 27.889 -6.365 1.435 0.157 C35 001 45 001 H021 1H02 H 0 0 N N N 24.573 13.972 26.319 -0.213 2.004 -2.854 H021 001 46 001 H061 1H06 H 0 0 N N N 27.782 11.099 25.653 1.418 -1.901 -3.383 H061 001 47 001 H071 1H07 H 0 0 N N N 23.845 16.229 28.900 0.626 4.912 -3.524 H071 001 48 001 H072 2H07 H 0 0 N N N 24.535 15.907 27.257 -0.277 3.436 -3.942 H072 001 49 001 H073 3H07 H 0 0 N N N 23.545 14.695 27.986 0.540 3.564 -2.366 H073 001 50 001 H081 1H08 H 0 0 N N N 27.554 13.646 31.735 4.351 2.115 -6.840 H081 001 51 001 H082 2H08 H 0 0 N N N 26.122 13.924 30.653 3.306 0.682 -6.680 H082 001 52 001 H083 3H08 H 0 0 N N N 26.708 12.317 30.832 2.621 2.312 -6.466 H083 001 53 001 H091 1H09 H 0 0 N N N 30.743 10.276 27.451 3.984 -3.128 -4.616 H091 001 54 001 H092 2H09 H 0 0 N N N 29.206 10.088 26.513 3.089 -2.540 -3.195 H092 001 55 001 H093 3H09 H 0 0 N N N 30.150 11.513 26.270 2.272 -2.667 -4.770 H093 001 56 001 H121 1H12 H 0 0 N N N 25.883 14.437 23.899 0.095 -3.757 -1.111 H121 001 57 001 H122 2H12 H 0 0 N N N 27.530 14.809 23.694 0.561 -2.522 -2.308 H122 001 58 001 H131 1H13 H 0 0 N N N 25.282 15.071 21.537 2.505 -3.921 -1.524 H131 001 59 001 H132 2H13 H 0 0 N N N 26.228 16.329 22.166 2.712 -2.185 -1.186 H132 001 60 001 H141 1H14 H 0 0 N N N 27.048 15.638 19.834 1.682 -4.262 0.800 H141 001 61 001 H142 2H14 H 0 0 N N N 28.309 15.571 20.967 3.325 -3.580 0.783 H142 001 62 001 H151 1H15 H 0 0 N N N 26.678 13.136 19.889 1.914 -2.398 2.432 H151 001 63 001 H152 2H15 H 0 0 N N N 28.320 13.443 19.598 2.369 -1.304 1.103 H152 001 64 001 H161 1H16 H 0 0 N N N 27.929 11.677 21.367 -0.280 -2.780 1.414 H161 001 65 001 H181 1H18 H 0 0 N N N 31.451 13.996 22.802 -1.383 1.379 2.625 H181 001 66 001 H191 1H19 H 0 0 N N N 30.982 12.209 25.305 -1.324 1.505 5.100 H191 001 67 001 H192 2H19 H 0 0 N N N 31.626 11.687 23.832 -1.279 -0.272 5.190 H192 001 68 001 H201 1H20 H 0 0 N N N 33.368 13.946 24.452 0.849 -0.282 3.917 H201 001 69 001 H202 2H20 H 0 0 N N N 33.017 13.371 25.994 0.804 1.495 3.827 H202 001 70 001 H211 1H21 H 0 0 N N N 34.692 11.736 25.549 0.863 1.622 6.303 H211 001 71 001 H212 2H21 H 0 0 N N N 33.445 10.860 24.834 0.908 -0.155 6.393 H212 001 72 001 H231 1H23 H 0 0 N N N 35.777 13.801 23.914 2.901 -1.378 5.723 H231 001 73 001 H241 1H24 H 0 0 N N N 36.559 12.318 20.047 6.463 0.689 5.207 H241 001 74 001 H251 1H25 H 0 0 N N N 34.887 10.435 20.328 5.283 2.851 5.224 H251 001 75 001 H261 1H26 H 0 0 N N N 33.636 10.252 22.502 2.813 2.885 5.499 H261 001 76 001 H271 1H27 H 0 0 N N N 31.522 14.845 25.588 -3.466 -0.388 3.988 H271 001 77 001 H272 2H27 H 0 0 N N N 31.669 15.800 24.195 -3.511 1.389 3.898 H272 001 78 001 H281 1H28 H 0 0 N N N 29.543 16.698 24.627 -3.570 1.262 1.422 H281 001 79 001 H282 2H28 H 0 0 N N N 28.848 15.243 24.152 -3.525 -0.515 1.512 H282 001 80 001 H291 1H29 H 0 0 N N N 28.818 14.294 26.469 -5.653 -0.505 2.785 H291 001 81 001 H292 2H29 H 0 0 N N N 30.104 15.237 27.001 -5.698 1.272 2.695 H292 001 82 001 H311 1H31 H 0 0 N N N 26.807 15.949 25.218 -6.040 -1.859 0.808 H311 001 83 001 H321 1H32 H 0 0 N N N 25.199 17.701 25.964 -7.113 -1.998 -1.404 H321 001 84 001 H331 1H33 H 0 0 N N N 25.745 19.139 27.945 -7.704 0.061 -2.618 H331 001 85 001 H341 1H34 H 0 0 N N N 27.906 18.794 29.182 -7.223 2.260 -1.619 H341 001 86 001 H351 1H35 H 0 0 N N N 29.511 17.039 28.429 -6.154 2.399 0.595 H351 001 87 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 001 C01 C02 DOUB Y N 1 001 C01 C06 SING Y N 2 001 C01 C10 SING N N 3 001 C02 C03 SING Y N 4 001 C02 H021 SING N N 5 001 C03 C04 DOUB Y N 6 001 C03 O03 SING N N 7 001 C04 C05 SING Y N 8 001 C04 O04 SING N N 9 001 C05 C06 DOUB Y N 10 001 C05 O05 SING N N 11 001 C06 H061 SING N N 12 001 O03 C07 SING N N 13 001 C07 H071 SING N N 14 001 C07 H072 SING N N 15 001 C07 H073 SING N N 16 001 O04 C08 SING N N 17 001 C08 H081 SING N N 18 001 C08 H082 SING N N 19 001 C08 H083 SING N N 20 001 O05 C09 SING N N 21 001 C09 H091 SING N N 22 001 C09 H092 SING N N 23 001 C09 H093 SING N N 24 001 C10 F10 SING N N 25 001 C10 F11 SING N N 26 001 C10 C11 SING N N 27 001 C11 O11 DOUB N N 28 001 C11 N12 SING N N 29 001 N12 C12 SING N N 30 001 N12 C16 SING N N 31 001 C12 C13 SING N N 32 001 C12 H121 SING N N 33 001 C12 H122 SING N N 34 001 C13 C14 SING N N 35 001 C13 H131 SING N N 36 001 C13 H132 SING N N 37 001 C14 C15 SING N N 38 001 C14 H141 SING N N 39 001 C14 H142 SING N N 40 001 C15 C16 SING N N 41 001 C15 H151 SING N N 42 001 C15 H152 SING N N 43 001 C16 C17 SING N N 44 001 C16 H161 SING N N 45 001 C17 O17 DOUB N N 46 001 C17 O18 SING N N 47 001 O18 C18 SING N N 48 001 C18 C19 SING N N 49 001 C18 C27 SING N N 50 001 C18 H181 SING N N 51 001 C19 C20 SING N N 52 001 C19 H191 SING N N 53 001 C19 H192 SING N N 54 001 C20 C21 SING N N 55 001 C20 H201 SING N N 56 001 C20 H202 SING N N 57 001 C21 C22 SING N N 58 001 C21 H211 SING N N 59 001 C21 H212 SING N N 60 001 C22 C23 DOUB Y N 61 001 C22 C26 SING Y N 62 001 C23 N23 SING Y N 63 001 C23 H231 SING N N 64 001 N23 C24 DOUB Y N 65 001 C24 C25 SING Y N 66 001 C24 H241 SING N N 67 001 C25 C26 DOUB Y N 68 001 C25 H251 SING N N 69 001 C26 H261 SING N N 70 001 C27 C28 SING N N 71 001 C27 H271 SING N N 72 001 C27 H272 SING N N 73 001 C28 C29 SING N N 74 001 C28 H281 SING N N 75 001 C28 H282 SING N N 76 001 C29 C30 SING N N 77 001 C29 H291 SING N N 78 001 C29 H292 SING N N 79 001 C30 C31 DOUB Y N 80 001 C30 C35 SING Y N 81 001 C31 C32 SING Y N 82 001 C31 H311 SING N N 83 001 C32 C33 DOUB Y N 84 001 C32 H321 SING N N 85 001 C33 C34 SING Y N 86 001 C33 H331 SING N N 87 001 C34 C35 DOUB Y N 88 001 C34 H341 SING N N 89 001 C35 H351 SING N N 90 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 001 SMILES ACDLabs 10.04 O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4 001 SMILES_CANONICAL CACTVS 3.341 COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4 001 SMILES CACTVS 3.341 COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4 001 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F 001 SMILES "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F 001 InChI InChI 1.02b InChI=1/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1 001 InChIKey InChI 1.02b NBYCDVVSYOMFMS-VMPREFPWBT # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 001 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" 001 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate" # data_002 # _chem_comp.id 002 _chem_comp.name N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H35 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-02 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 449.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 002 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FV9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 002 C1 C1 C 0 1 N N S 46.822 28.736 39.606 -1.036 0.293 0.447 C1 002 1 002 C2 C2 C 0 1 N N S 47.362 28.034 38.343 -1.041 1.804 0.685 C2 002 2 002 C3 C3 C 0 1 N N N 47.592 29.054 37.227 -2.288 2.191 1.482 C3 002 3 002 C4 C4 C 0 1 N N N 48.413 28.490 36.077 -2.201 1.595 2.888 C4 002 4 002 C5 C5 C 0 1 N N N 47.164 31.038 40.170 1.298 -0.400 0.528 C5 002 5 002 C6 C6 C 0 1 N N N 46.616 27.699 40.714 -2.203 -0.081 -0.431 C6 002 6 002 C7 C7 C 0 1 N N S 45.033 26.134 41.646 -4.574 -0.548 -0.745 C7 002 7 002 C8 C8 C 0 1 N N N 44.110 26.453 42.830 -5.705 -1.025 0.168 C8 002 8 002 C9 C9 C 0 1 N N N 49.255 34.145 39.314 3.102 1.743 -0.050 C9 002 9 002 C10 C10 C 0 1 N N N 48.267 33.014 39.174 3.051 0.539 -0.954 C10 002 10 002 C11 C11 C 0 1 N N N 44.371 25.081 40.768 -5.072 0.577 -1.616 C11 002 11 002 C12 C12 C 0 1 N N N 46.362 26.955 37.909 -1.048 2.533 -0.660 C12 002 12 002 N3 N3 N 0 1 N N N 47.721 29.826 39.993 0.214 -0.094 -0.212 N3 002 13 002 O6 O6 O 0 1 N N N 47.572 27.258 41.353 -2.016 -0.388 -1.589 O6 002 14 002 O1 O1 O 0 1 N N N 44.776 23.902 40.843 -4.546 1.663 -1.559 O1 002 15 002 O2 O2 O 0 1 N N N 49.764 36.278 39.767 3.491 4.079 0.300 O2 002 16 002 C13 C13 C 0 1 N N N 44.829 27.070 44.037 -5.227 -2.228 0.984 C13 002 17 002 C20 C20 C 0 1 N N N 46.070 26.260 44.416 -6.295 -2.601 2.015 C20 002 18 002 C21 C21 C 0 1 N N N 43.884 27.145 45.240 -4.984 -3.415 0.050 C21 002 19 002 N1 N1 N 0 1 N N N 48.758 35.374 39.517 3.443 2.947 -0.549 N1 002 20 002 O3 O3 O 0 1 N N N 50.462 33.928 39.241 2.836 1.629 1.128 O3 002 21 002 C22 C22 C 0 1 N N R 48.164 32.160 40.439 2.615 -0.686 -0.148 C22 002 22 002 C23 C23 C 0 1 N N N 47.734 32.989 41.662 3.673 -1.004 0.911 C23 002 23 002 O4 O4 O 0 1 N N N 45.963 31.279 40.109 1.215 -0.446 1.737 O4 002 24 002 N2 N2 N 0 1 N N N 45.328 27.357 40.908 -3.454 -0.074 0.071 N2 002 25 002 O5 O5 O 0 1 N N N 43.450 25.442 40.002 -6.101 0.373 -2.453 O5 002 26 002 C14 C14 C 0 1 Y N N 47.872 32.180 42.937 4.945 -1.443 0.233 C14 002 27 002 C15 C15 C 0 1 Y N N 49.078 32.236 43.691 5.955 -0.528 0.000 C15 002 28 002 C16 C16 C 0 1 Y N N 49.197 31.509 44.911 7.122 -0.931 -0.622 C16 002 29 002 C17 C17 C 0 1 Y N N 48.108 30.717 45.376 7.280 -2.248 -1.010 C17 002 30 002 C18 C18 C 0 1 Y N N 46.912 30.633 44.610 6.270 -3.163 -0.776 C18 002 31 002 C19 C19 C 0 1 Y N N 46.792 31.365 43.390 5.105 -2.761 -0.151 C19 002 32 002 H1 H1 H 0 1 N N N 45.842 29.195 39.406 -1.120 -0.226 1.402 H1 002 33 002 H2 H2 H 0 1 N N N 48.329 27.559 38.563 -0.150 2.086 1.246 H2 002 34 002 H31 1H3 H 0 1 N N N 48.153 29.898 37.656 -3.175 1.805 0.978 H31 002 35 002 H32 2H3 H 0 1 N N N 46.613 29.366 36.835 -2.353 3.277 1.551 H32 002 36 002 H41 1H4 H 0 1 N N N 48.839 27.520 36.372 -3.041 1.949 3.486 H41 002 37 002 H42 2H4 H 0 1 N N N 49.226 29.188 35.830 -2.233 0.507 2.825 H42 002 38 002 H43 3H4 H 0 1 N N N 47.767 28.354 35.197 -1.267 1.905 3.356 H43 002 39 002 H7 H7 H 0 1 N N N 45.990 25.727 42.003 -4.241 -1.373 -1.374 H7 002 40 002 H81 1H8 H 0 1 N N N 43.681 25.498 43.167 -5.992 -0.219 0.843 H81 002 41 002 H82 2H8 H 0 1 N N N 43.351 27.170 42.485 -6.563 -1.315 -0.438 H82 002 42 002 H101 1H10 H 0 0 N N N 48.618 32.363 38.359 4.039 0.361 -1.379 H101 002 43 002 H102 2H10 H 0 0 N N N 47.276 33.442 38.963 2.337 0.718 -1.758 H102 002 44 002 H121 1H12 H 0 0 N N N 45.442 27.047 38.505 -0.961 3.606 -0.493 H121 002 45 002 H122 2H12 H 0 0 N N N 46.804 25.960 38.068 -0.208 2.189 -1.264 H122 002 46 002 H123 3H12 H 0 0 N N N 46.123 27.084 36.843 -1.981 2.321 -1.182 H123 002 47 002 HN3 HN3 H 0 1 N N N 48.702 29.676 40.120 0.261 -0.130 -1.180 HN3 002 48 002 HO2 HO2 H 0 1 N N N 50.212 36.486 38.956 3.753 4.830 -0.249 HO2 002 49 002 H13 H13 H 0 1 N N N 45.144 28.085 43.753 -4.300 -1.974 1.497 H13 002 50 002 H201 1H20 H 0 0 N N N 45.761 25.304 44.864 -5.994 -3.509 2.537 H201 002 51 002 H202 2H20 H 0 0 N N N 46.671 26.828 45.142 -6.406 -1.789 2.733 H202 002 52 002 H203 3H20 H 0 0 N N N 46.671 26.066 43.515 -7.245 -2.770 1.509 H203 002 53 002 H211 1H21 H 0 0 N N N 43.223 26.266 45.242 -4.224 -3.149 -0.685 H211 002 54 002 H212 2H21 H 0 0 N N N 43.277 28.060 45.173 -4.644 -4.272 0.631 H212 002 55 002 H213 3H21 H 0 0 N N N 44.473 27.163 46.169 -5.911 -3.669 -0.463 H213 002 56 002 HN1 HN1 H 0 1 N N N 47.785 35.603 39.490 3.656 3.039 -1.491 HN1 002 57 002 H22 H22 H 0 1 N N N 49.155 31.746 40.677 2.502 -1.540 -0.816 H22 002 58 002 H231 1H23 H 0 0 N N N 46.680 33.278 41.540 3.868 -0.113 1.508 H231 002 59 002 H232 2H23 H 0 0 N N N 48.373 33.882 41.733 3.311 -1.803 1.558 H232 002 60 002 HN2 HN2 H 0 1 N N N 44.589 27.930 40.553 -3.612 0.245 0.974 HN2 002 61 002 HO5 HO5 H 0 1 N N N 43.132 24.692 39.513 -6.421 1.094 -3.012 HO5 002 62 002 H15 H15 H 0 1 N N N 49.906 32.832 43.337 5.832 0.501 0.303 H15 002 63 002 H16 H16 H 0 1 N N N 50.112 31.558 45.483 7.911 -0.216 -0.804 H16 002 64 002 H17 H17 H 0 1 N N N 48.190 30.180 46.310 8.191 -2.563 -1.496 H17 002 65 002 H18 H18 H 0 1 N N N 46.095 30.015 44.951 6.393 -4.192 -1.080 H18 002 66 002 H19 H19 H 0 1 N N N 45.883 31.302 42.810 4.316 -3.476 0.032 H19 002 67 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 002 C1 C2 SING N N 1 002 C1 C6 SING N N 2 002 C1 N3 SING N N 3 002 C1 H1 SING N N 4 002 C2 C3 SING N N 5 002 C2 C12 SING N N 6 002 C2 H2 SING N N 7 002 C3 C4 SING N N 8 002 C3 H31 SING N N 9 002 C3 H32 SING N N 10 002 C4 H41 SING N N 11 002 C4 H42 SING N N 12 002 C4 H43 SING N N 13 002 C5 N3 SING N N 14 002 C5 C22 SING N N 15 002 C5 O4 DOUB N N 16 002 C6 O6 DOUB N N 17 002 C6 N2 SING N N 18 002 C7 C8 SING N N 19 002 C7 C11 SING N N 20 002 C7 N2 SING N N 21 002 C7 H7 SING N N 22 002 C8 C13 SING N N 23 002 C8 H81 SING N N 24 002 C8 H82 SING N N 25 002 C9 C10 SING N N 26 002 C9 N1 SING N N 27 002 C9 O3 DOUB N N 28 002 C10 C22 SING N N 29 002 C10 H101 SING N N 30 002 C10 H102 SING N N 31 002 C11 O1 DOUB N N 32 002 C11 O5 SING N N 33 002 C12 H121 SING N N 34 002 C12 H122 SING N N 35 002 C12 H123 SING N N 36 002 N3 HN3 SING N N 37 002 O2 N1 SING N N 38 002 O2 HO2 SING N N 39 002 C13 C20 SING N N 40 002 C13 C21 SING N N 41 002 C13 H13 SING N N 42 002 C20 H201 SING N N 43 002 C20 H202 SING N N 44 002 C20 H203 SING N N 45 002 C21 H211 SING N N 46 002 C21 H212 SING N N 47 002 C21 H213 SING N N 48 002 N1 HN1 SING N N 49 002 C22 C23 SING N N 50 002 C22 H22 SING N N 51 002 C23 C14 SING N N 52 002 C23 H231 SING N N 53 002 C23 H232 SING N N 54 002 N2 HN2 SING N N 55 002 O5 HO5 SING N N 56 002 C14 C15 DOUB Y N 57 002 C14 C19 SING Y N 58 002 C15 C16 SING Y N 59 002 C15 H15 SING N N 60 002 C16 C17 DOUB Y N 61 002 C16 H16 SING N N 62 002 C17 C18 SING Y N 63 002 C17 H17 SING N N 64 002 C18 C19 DOUB Y N 65 002 C18 H18 SING N N 66 002 C19 H19 SING N N 67 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 002 SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C 002 SMILES_CANONICAL CACTVS 3.341 CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O 002 SMILES CACTVS 3.341 CC[CH](C)[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O 002 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO 002 SMILES "OpenEye OEToolkits" 1.5.0 CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO 002 InChI InChI 1.02b InChI=1/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17+,18-,20-/m0/s1/f/h24-26,30H 002 InChIKey InChI 1.02b MWZOULASPWUGJJ-YDRRCJRBDL # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 002 "SYSTEMATIC NAME" ACDLabs 10.04 N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine 002 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S,3S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid" # data_003 # _chem_comp.id 003 _chem_comp.name 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-DIONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-06 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 439.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 003 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 003 C2 C2 C 0 1 Y N N 15.229 56.504 36.336 0.071 -2.140 -2.375 C2 003 1 003 O11 O11 O 0 1 N N N 15.872 55.553 35.883 0.090 -1.324 -3.304 O11 003 2 003 N3 N3 N 0 1 Y N N 15.347 56.832 37.680 0.374 -1.773 -1.041 N3 003 3 003 C7 C7 C 0 1 N N N 16.244 56.066 38.574 0.724 -0.393 -0.720 C7 003 4 003 C8 C8 C 0 1 N N N 17.632 56.714 38.844 2.235 -0.149 -0.826 C8 003 5 003 C10 C10 C 0 1 N N N 18.576 56.443 37.657 2.774 -0.448 -2.226 C10 003 6 003 C9 C9 C 0 1 N N N 18.283 56.135 40.116 2.620 1.265 -0.391 C9 003 7 003 C4 C4 C 0 1 Y N N 14.636 57.891 38.181 0.337 -2.737 -0.032 C4 003 8 003 N16 N16 N 0 1 Y N N 14.628 58.344 39.361 0.595 -2.551 1.268 N16 003 9 003 N15 N15 N 0 1 Y N N 13.787 59.404 39.418 0.422 -3.776 1.799 N15 003 10 003 C23 C23 C 0 1 N N N 13.574 60.201 40.652 0.622 -3.954 3.220 C23 003 11 003 C24 C24 C 0 1 Y N N 14.177 61.615 40.365 1.875 -3.266 3.689 C24 003 12 003 C29 C29 C 0 1 Y N N 15.574 61.787 40.020 1.865 -1.937 4.131 C29 003 13 003 C30 C30 C 0 1 Y N N 16.491 60.678 39.950 0.684 -1.177 4.159 C30 003 14 003 C31 C31 C 0 1 Y N N 17.854 60.879 39.603 0.699 0.145 4.604 C31 003 15 003 C32 C32 C 0 1 Y N N 18.324 62.192 39.315 1.891 0.725 5.025 C32 003 16 003 C33 C33 C 0 1 Y N N 17.437 63.304 39.377 3.074 -0.015 5.003 C33 003 17 003 C28 C28 C 0 1 Y N N 16.071 63.112 39.727 3.078 -1.347 4.559 C28 003 18 003 C27 C27 C 0 1 Y N N 15.198 64.232 39.783 4.259 -2.106 4.530 C27 003 19 003 C26 C26 C 0 1 Y N N 13.829 64.056 40.129 4.244 -3.429 4.086 C26 003 20 003 C25 C25 C 0 1 Y N N 13.322 62.761 40.417 3.051 -4.009 3.665 C25 003 21 003 C14 C14 C 0 1 Y N N 13.224 59.615 38.219 0.065 -4.728 0.890 C14 003 22 003 C17 C17 C 0 1 Y N N 12.214 60.722 37.880 -0.171 -6.110 1.237 C17 003 23 003 C22 C22 C 0 1 Y N N 10.902 60.683 38.443 0.876 -7.023 1.210 C22 003 24 003 C21 C21 C 0 1 Y N N 9.981 61.718 38.139 0.597 -8.337 1.551 C21 003 25 003 N20 N20 N 0 1 Y N N 10.356 62.748 37.310 -0.628 -8.783 1.908 N20 003 26 003 C19 C19 C 0 1 Y N N 11.609 62.812 36.753 -1.620 -7.865 1.922 C19 003 27 003 C18 C18 C 0 1 Y N N 12.564 61.805 37.024 -1.446 -6.529 1.598 C18 003 28 003 C5 C5 C 0 1 Y N N 13.722 58.699 37.372 0.004 -4.071 -0.312 C5 003 29 003 C6 C6 C 0 1 Y N N 13.620 58.311 35.947 -0.320 -4.555 -1.621 C6 003 30 003 O13 O13 O 0 1 N N N 12.881 58.941 35.211 -0.606 -5.728 -1.838 O13 003 31 003 N1 N1 N 0 1 Y N N 14.371 57.239 35.521 -0.262 -3.524 -2.591 N1 003 32 003 C12 C12 C 0 1 N N N 14.267 56.869 34.104 -0.572 -3.887 -3.971 C12 003 33 003 H7C1 1H7C H 0 0 N N N 16.376 55.029 38.186 0.367 -0.171 0.291 H7C1 003 34 003 H7C2 2H7C H 0 0 N N N 15.729 55.851 39.539 0.188 0.265 -1.413 H7C2 003 35 003 H8 H8 H 0 1 N N N 17.471 57.809 38.979 2.721 -0.849 -0.134 H8 003 36 003 H101 1H10 H 0 0 N N N 18.138 56.779 36.688 2.392 0.258 -2.970 H101 003 37 003 H102 2H10 H 0 0 N N N 18.659 55.355 37.428 3.868 -0.381 -2.237 H102 003 38 003 H103 3H10 H 0 0 N N N 19.571 56.908 37.851 2.500 -1.460 -2.541 H103 003 39 003 H9C1 1H9C H 0 0 N N N 18.352 55.023 40.070 2.212 2.023 -1.068 H9C1 003 40 003 H9C2 2H9C H 0 0 N N N 17.609 56.228 40.999 3.709 1.381 -0.379 H9C2 003 41 003 H9C3 3H9C H 0 0 N N N 19.278 56.599 40.310 2.251 1.476 0.618 H9C3 003 42 003 H231 1H23 H 0 0 N N N 13.988 59.719 41.569 0.659 -5.030 3.428 H231 003 43 003 H232 2H23 H 0 0 N N N 12.510 60.231 40.983 -0.262 -3.567 3.741 H232 003 44 003 H25 H25 H 0 1 N N N 12.258 62.645 40.683 3.053 -5.040 3.321 H25 003 45 003 H30 H30 H 0 1 N N N 16.142 59.654 40.167 -0.268 -1.595 3.838 H30 003 46 003 H31 H31 H 0 1 N N N 18.544 60.020 39.557 -0.221 0.722 4.622 H31 003 47 003 H32 H32 H 0 1 N N N 19.381 62.349 39.042 1.902 1.755 5.372 H32 003 48 003 H33 H33 H 0 1 N N N 17.809 64.318 39.153 3.995 0.459 5.338 H33 003 49 003 H27 H27 H 0 1 N N N 15.584 65.240 39.557 5.203 -1.673 4.855 H27 003 50 003 H26 H26 H 0 1 N N N 13.156 64.929 40.174 5.164 -4.006 4.069 H26 003 51 003 H22 H22 H 0 1 N N N 10.601 59.857 39.110 1.884 -6.732 0.935 H22 003 52 003 H18 H18 H 0 1 N N N 13.569 61.863 36.573 -2.288 -5.845 1.628 H18 003 53 003 H21 H21 H 0 1 N N N 8.959 61.722 38.553 1.379 -9.090 1.547 H21 003 54 003 H19 H19 H 0 1 N N N 11.846 63.664 36.094 -2.596 -8.243 2.210 H19 003 55 003 H121 1H12 H 0 0 N N N 14.002 55.789 34.029 0.348 -3.963 -4.555 H121 003 56 003 H122 2H12 H 0 0 N N N 15.287 56.871 33.653 -1.217 -3.130 -4.425 H122 003 57 003 H123 3H12 H 0 0 N N N 13.580 57.457 33.452 -1.089 -4.850 -4.001 H123 003 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 003 C2 O11 DOUB N N 1 003 C2 N3 SING Y N 2 003 C2 N1 SING Y N 3 003 N3 C7 SING N N 4 003 N3 C4 SING Y N 5 003 C7 C8 SING N N 6 003 C7 H7C1 SING N N 7 003 C7 H7C2 SING N N 8 003 C8 C10 SING N N 9 003 C8 C9 SING N N 10 003 C8 H8 SING N N 11 003 C10 H101 SING N N 12 003 C10 H102 SING N N 13 003 C10 H103 SING N N 14 003 C9 H9C1 SING N N 15 003 C9 H9C2 SING N N 16 003 C9 H9C3 SING N N 17 003 C4 N16 DOUB Y N 18 003 C4 C5 SING Y N 19 003 N16 N15 SING Y N 20 003 N15 C23 SING N N 21 003 N15 C14 SING Y N 22 003 C23 C24 SING N N 23 003 C23 H231 SING N N 24 003 C23 H232 SING N N 25 003 C24 C29 SING Y N 26 003 C24 C25 DOUB Y N 27 003 C29 C30 SING Y N 28 003 C29 C28 DOUB Y N 29 003 C30 C31 DOUB Y N 30 003 C30 H30 SING N N 31 003 C31 C32 SING Y N 32 003 C31 H31 SING N N 33 003 C32 C33 DOUB Y N 34 003 C32 H32 SING N N 35 003 C33 C28 SING Y N 36 003 C33 H33 SING N N 37 003 C28 C27 SING Y N 38 003 C27 C26 DOUB Y N 39 003 C27 H27 SING N N 40 003 C26 C25 SING Y N 41 003 C26 H26 SING N N 42 003 C25 H25 SING N N 43 003 C14 C17 SING N N 44 003 C14 C5 DOUB Y N 45 003 C17 C22 SING Y N 46 003 C17 C18 DOUB Y N 47 003 C22 C21 DOUB Y N 48 003 C22 H22 SING N N 49 003 C21 N20 SING Y N 50 003 C21 H21 SING N N 51 003 N20 C19 DOUB Y N 52 003 C19 C18 SING Y N 53 003 C19 H19 SING N N 54 003 C18 H18 SING N N 55 003 C5 C6 SING Y N 56 003 C6 O13 DOUB N N 57 003 C6 N1 SING Y N 58 003 N1 C12 SING N N 59 003 C12 H121 SING N N 60 003 C12 H122 SING N N 61 003 C12 H123 SING N N 62 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 003 SMILES ACDLabs 10.04 O=C3c2c(c1ccncc1)n(nc2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5 003 SMILES_CANONICAL CACTVS 3.341 CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5 003 SMILES CACTVS 3.341 CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5 003 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5ccncc5)C(=O)N(C1=O)C 003 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5ccncc5)C(=O)N(C1=O)C 003 InChI InChI 1.02b InChI=1/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3 003 InChIKey InChI 1.02b NNZDBCPMOOEFTE-UHFFFAOYAZ # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 003 "SYSTEMATIC NAME" ACDLabs 10.04 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione 003 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-pyrazolo[4,3-e]pyrimidine-4,6-dione # data_006 # _chem_comp.id 006 _chem_comp.name (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H41 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-03 _chem_comp.pdbx_modified_date 2009-05-19 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 631.782 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 006 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3DNR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 006 O8 O8 O 0 1 N N N 16.172 19.761 18.246 3.067 -0.252 0.696 O8 006 1 006 C12 C12 C 0 1 N N N 14.972 19.908 18.308 3.365 -0.068 -0.465 C12 006 2 006 C21 C21 C 0 1 N N N 14.121 18.716 18.663 4.815 0.035 -0.863 C21 006 3 006 O2 O2 O 0 1 N N N 12.848 19.091 19.201 5.639 -0.116 0.295 O2 006 4 006 C45 C45 C 0 1 Y N N 11.966 18.046 19.361 6.983 -0.048 0.108 C45 006 5 006 C46 C46 C 0 1 Y N N 11.933 17.250 20.625 7.636 1.173 0.192 C46 006 6 006 C44 C44 C 0 1 N N N 12.826 17.573 21.793 6.855 2.427 0.491 C44 006 7 006 C47 C47 C 0 1 Y N N 11.023 16.204 20.722 9.003 1.239 0.003 C47 006 8 006 C40 C40 C 0 1 Y N N 10.173 15.885 19.663 9.720 0.089 -0.271 C40 006 9 006 C41 C41 C 0 1 Y N N 10.175 16.591 18.464 9.072 -1.129 -0.355 C41 006 10 006 C42 C42 C 0 1 Y N N 11.041 17.660 18.263 7.706 -1.201 -0.160 C42 006 11 006 C43 C43 C 0 1 N N N 11.032 18.415 16.961 7.001 -2.531 -0.246 C43 006 12 006 N2 N2 N 0 1 N N N 14.355 21.061 18.038 2.400 0.040 -1.400 N2 006 13 006 C13 C13 C 0 1 N N S 15.150 22.196 17.593 0.991 -0.066 -1.014 C13 006 14 006 C15 C15 C 0 1 N N N 14.577 22.843 16.328 0.486 1.301 -0.547 C15 006 15 006 C22 C22 C 0 1 Y N N 14.326 21.768 15.289 1.215 1.703 0.709 C22 006 16 006 C23 C23 C 0 1 Y N N 15.394 21.269 14.529 2.391 2.424 0.625 C23 006 17 006 C24 C24 C 0 1 Y N N 15.161 20.275 13.583 3.060 2.793 1.778 C24 006 18 006 C25 C25 C 0 1 Y N N 13.870 19.764 13.392 2.551 2.441 3.014 C25 006 19 006 C26 C26 C 0 1 Y N N 12.806 20.257 14.144 1.374 1.721 3.098 C26 006 20 006 C27 C27 C 0 1 Y N N 13.028 21.260 15.094 0.704 1.356 1.946 C27 006 21 006 C14 C14 C 0 1 N N S 15.296 23.143 18.773 0.167 -0.531 -2.217 C14 006 22 006 O1 O1 O 0 1 N N N 14.130 23.972 18.853 0.205 0.470 -3.236 O1 006 23 006 C16 C16 C 0 1 N N N 16.583 23.919 18.637 -1.261 -0.757 -1.789 C16 006 24 006 O3 O3 O 0 1 N N N 16.655 24.900 17.903 -2.146 -0.062 -2.240 O3 006 25 006 N3 N3 N 0 1 N N N 17.633 23.439 19.310 -1.553 -1.732 -0.906 N3 006 26 006 C19 C19 C 0 1 N N N 17.716 22.144 20.011 -0.518 -2.609 -0.323 C19 006 27 006 S1 S1 S 0 1 N N N 19.376 21.954 20.529 -1.473 -4.117 0.125 S1 006 28 006 C18 C18 C 0 1 N N N 19.765 23.675 20.516 -3.004 -3.179 0.535 C18 006 29 006 C30 C30 C 0 1 N N N 21.265 23.874 20.339 -2.975 -2.685 1.982 C30 006 30 006 C29 C29 C 0 1 N N N 19.272 24.315 21.822 -4.253 -4.023 0.271 C29 006 31 006 C17 C17 C 0 1 N N R 18.877 24.224 19.395 -2.911 -1.994 -0.453 C17 006 32 006 C20 C20 C 0 1 N N N 19.580 24.279 18.054 -3.444 -0.755 0.219 C20 006 33 006 O4 O4 O 0 1 N N N 19.599 23.300 17.328 -2.678 0.103 0.606 O4 006 34 006 N4 N4 N 0 1 N N N 20.153 25.442 17.746 -4.772 -0.600 0.390 N4 006 35 006 C31 C31 C 0 1 N N S 21.070 25.567 16.634 -5.290 0.605 1.043 C31 006 36 006 C32 C32 C 0 1 Y N N 20.435 26.152 15.436 -5.481 1.712 0.029 C32 006 37 006 C33 C33 C 0 1 Y N N 19.193 25.879 14.880 -4.558 2.561 -0.557 C33 006 38 006 C34 C34 C 0 1 Y N N 18.818 26.586 13.730 -4.970 3.511 -1.472 C34 006 39 006 C38 C38 C 0 1 Y N N 19.655 27.557 13.154 -6.307 3.614 -1.804 C38 006 40 006 C37 C37 C 0 1 Y N N 20.913 27.865 13.690 -7.230 2.767 -1.221 C37 006 41 006 C36 C36 C 0 1 Y N N 21.306 27.169 14.834 -6.819 1.815 -0.304 C36 006 42 006 C39 C39 C 0 1 N N N 22.576 27.289 15.625 -7.619 0.785 0.465 C39 006 43 006 C35 C35 C 0 1 N N R 22.173 26.600 16.933 -6.697 0.338 1.620 C35 006 44 006 O7 O7 O 0 1 N N N 21.698 27.606 17.829 -6.875 -1.051 1.903 O7 006 45 006 H21 H21 H 0 1 N N N 13.953 18.124 17.751 5.051 -0.750 -1.582 H21 006 46 006 H21A H21A H 0 0 N N N 14.655 18.140 19.434 4.999 1.009 -1.316 H21A 006 47 006 H44 H44 H 0 1 N N N 13.868 17.652 21.448 6.813 2.581 1.569 H44 006 48 006 H44A H44A H 0 0 N N N 12.514 18.529 22.239 7.343 3.280 0.020 H44A 006 49 006 H44B H44B H 0 0 N N N 12.749 16.774 22.545 5.842 2.326 0.099 H44B 006 50 006 H47 H47 H 0 1 N N N 10.973 15.628 21.634 9.511 2.190 0.068 H47 006 51 006 H40 H40 H 0 1 N N N 9.487 15.059 19.778 10.788 0.143 -0.419 H40 006 52 006 H41 H41 H 0 1 N N N 9.493 16.304 17.677 9.634 -2.026 -0.570 H41 006 53 006 H43 H43 H 0 1 N N N 11.030 19.496 17.164 6.685 -2.708 -1.274 H43 006 54 006 H43A H43A H 0 0 N N N 11.928 18.153 16.379 7.681 -3.323 0.067 H43A 006 55 006 H43B H43B H 0 0 N N N 10.131 18.148 16.389 6.128 -2.522 0.407 H43B 006 56 006 HN2 HN2 H 0 1 N N N 13.364 21.143 18.140 2.639 0.187 -2.329 HN2 006 57 006 H13 H13 H 0 1 N N N 16.154 21.873 17.281 0.890 -0.787 -0.204 H13 006 58 006 H15 H15 H 0 1 N N N 13.631 23.350 16.569 0.669 2.041 -1.326 H15 006 59 006 H15A H15A H 0 0 N N N 15.292 23.579 15.933 -0.583 1.243 -0.345 H15A 006 60 006 H23 H23 H 0 1 N N N 16.392 21.654 14.677 2.789 2.699 -0.341 H23 006 61 006 H24 H24 H 0 1 N N N 15.981 19.895 12.992 3.979 3.355 1.712 H24 006 62 006 H25 H25 H 0 1 N N N 13.700 18.987 12.661 3.074 2.728 3.915 H25 006 63 006 H26 H26 H 0 1 N N N 11.811 19.865 13.994 0.977 1.445 4.064 H26 006 64 006 H27 H27 H 0 1 N N N 12.204 21.644 15.677 -0.218 0.796 2.011 H27 006 65 006 H14 H14 H 0 1 N N N 15.363 22.592 19.723 0.582 -1.461 -2.604 H14 006 66 006 HO1 HO1 H 0 1 N N N 13.933 24.155 19.764 -0.150 1.326 -2.961 HO1 006 67 006 H19 H19 H 0 1 N N N 17.041 22.135 20.879 0.251 -2.842 -1.060 H19 006 68 006 H19A H19A H 0 0 N N N 17.414 21.319 19.349 -0.078 -2.152 0.564 H19A 006 69 006 H30 H30 H 0 1 N N N 21.505 23.922 19.267 -2.101 -2.050 2.132 H30 006 70 006 H30A H30A H 0 0 N N N 21.570 24.812 20.825 -3.879 -2.112 2.189 H30A 006 71 006 H30B H30B H 0 0 N N N 21.803 23.031 20.798 -2.923 -3.539 2.657 H30B 006 72 006 H29 H29 H 0 1 N N N 19.154 23.537 22.591 -4.232 -4.910 0.904 H29 006 73 006 H29A H29A H 0 0 N N N 20.005 25.060 22.164 -5.143 -3.436 0.497 H29A 006 74 006 H29B H29B H 0 0 N N N 18.304 24.806 21.646 -4.273 -4.325 -0.776 H29B 006 75 006 H17 H17 H 0 1 N N N 18.634 25.266 19.652 -3.533 -2.214 -1.320 H17 006 76 006 HN4 HN4 H 0 1 N N N 19.944 26.249 18.298 -5.384 -1.286 0.081 HN4 006 77 006 H31 H31 H 0 1 N N N 21.434 24.541 16.476 -4.612 0.928 1.833 H31 006 78 006 H33 H33 H 0 1 N N N 18.536 25.144 15.320 -3.513 2.481 -0.298 H33 006 79 006 H34 H34 H 0 1 N N N 17.861 26.379 13.274 -4.247 4.172 -1.926 H34 006 80 006 H38 H38 H 0 1 N N N 19.319 28.082 12.272 -6.630 4.356 -2.519 H38 006 81 006 H37 H37 H 0 1 N N N 21.551 28.609 13.237 -8.275 2.849 -1.482 H37 006 82 006 H39 H39 H 0 1 N N N 23.425 26.791 15.133 -8.531 1.231 0.860 H39 006 83 006 H39A H39A H 0 0 N N N 22.931 28.322 15.752 -7.859 -0.063 -0.177 H39A 006 84 006 H35 H35 H 0 1 N N N 23.025 26.075 17.389 -6.872 0.942 2.510 H35 006 85 006 HO7 HO7 H 0 1 N N N 21.593 27.234 18.697 -7.744 -1.271 2.267 HO7 006 86 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 006 O8 C12 DOUB N N 1 006 C12 C21 SING N N 2 006 C12 N2 SING N N 3 006 C21 O2 SING N N 4 006 O2 C45 SING N N 5 006 C45 C46 DOUB N N 6 006 C45 C42 SING N N 7 006 C46 C44 SING Y N 8 006 C46 C47 SING Y N 9 006 C47 C40 DOUB N N 10 006 C40 C41 SING Y N 11 006 C41 C42 DOUB N N 12 006 C42 C43 SING N N 13 006 N2 C13 SING N N 14 006 C13 C15 SING Y N 15 006 C13 C14 SING N N 16 006 C15 C22 SING Y N 17 006 C22 C23 DOUB N N 18 006 C22 C27 SING Y N 19 006 C23 C24 SING N N 20 006 C24 C25 DOUB N N 21 006 C25 C26 SING N N 22 006 C26 C27 DOUB N N 23 006 C14 O1 SING N N 24 006 C14 C16 SING N N 25 006 C16 O3 DOUB N N 26 006 C16 N3 SING N N 27 006 N3 C19 SING N N 28 006 N3 C17 SING N N 29 006 C19 S1 SING N N 30 006 S1 C18 SING N N 31 006 C18 C30 SING N N 32 006 C18 C29 SING Y N 33 006 C18 C17 SING Y N 34 006 C17 C20 SING Y N 35 006 C20 O4 DOUB N N 36 006 C20 N4 SING Y N 37 006 N4 C31 SING N N 38 006 C31 C32 SING Y N 39 006 C31 C35 SING N N 40 006 C32 C33 DOUB Y N 41 006 C32 C36 SING N N 42 006 C33 C34 SING N N 43 006 C34 C38 DOUB N N 44 006 C38 C37 SING N N 45 006 C37 C36 DOUB N N 46 006 C36 C39 SING N N 47 006 C39 C35 SING N N 48 006 C35 O7 SING N N 49 006 C21 H21 SING N N 50 006 C21 H21A SING N N 51 006 C44 H44 SING N N 52 006 C44 H44A SING N N 53 006 C44 H44B SING N N 54 006 C47 H47 SING N N 55 006 C40 H40 SING N N 56 006 C41 H41 SING N N 57 006 C43 H43 SING N N 58 006 C43 H43A SING N N 59 006 C43 H43B SING N N 60 006 N2 HN2 SING N N 61 006 C13 H13 SING N N 62 006 C15 H15 SING N N 63 006 C15 H15A SING N N 64 006 C23 H23 SING N N 65 006 C24 H24 SING N N 66 006 C25 H25 SING N N 67 006 C26 H26 SING N N 68 006 C27 H27 SING N N 69 006 C14 H14 SING N N 70 006 O1 HO1 SING N N 71 006 C19 H19 SING N N 72 006 C19 H19A SING N N 73 006 C30 H30 SING Y N 74 006 C30 H30A SING Y N 75 006 C30 H30B SING Y N 76 006 C29 H29 SING N N 77 006 C29 H29A SING Y N 78 006 C29 H29B SING N N 79 006 C17 H17 SING Y N 80 006 N4 HN4 SING N N 81 006 C31 H31 SING Y N 82 006 C33 H33 SING N N 83 006 C34 H34 SING N N 84 006 C38 H38 SING N N 85 006 C37 H37 SING N N 86 006 C39 H39 SING N N 87 006 C39 H39A SING N N 88 006 C35 H35 SING N N 89 006 O7 HO7 SING N N 90 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 006 SMILES ACDLabs 10.04 O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C 006 SMILES_CANONICAL CACTVS 3.341 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 006 SMILES CACTVS 3.341 Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45 006 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C 006 SMILES "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C 006 InChI InChI 1.02b ;InChI=1/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1/f/h36-37H ; 006 InChIKey InChI 1.02b KKTYZYHUPKXLPL-MLGXNALSDS # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 006 "SYSTEMATIC NAME" ACDLabs 10.04 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide 006 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R)-3-[(2S,3S)-3-[2-(2,6-dimethylphenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide # data_007 # _chem_comp.id 007 _chem_comp.name 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-(1-PHENYLCYCLOPENTYL)METHANAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-09 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 175.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 007 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BUA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 007 C1 C1 C 0 1 N N N -5.990 21.236 4.037 -1.169 -0.811 1.498 C1 007 1 007 C2 C2 C 0 1 N N N -6.032 22.760 4.034 -1.269 -0.094 2.867 C2 007 2 007 C3 C3 C 0 1 N N N -7.293 20.728 4.694 0.113 -0.235 0.863 C3 007 3 007 C4 C4 C 0 1 N N N -7.493 23.163 4.187 -0.789 1.340 2.537 C4 007 4 007 C5 C5 C 0 1 N N N -8.291 21.874 4.411 0.354 1.132 1.524 C5 007 5 007 C6 C6 C 0 1 Y N N -7.835 19.370 4.077 -0.077 -0.066 -0.622 C6 007 6 007 C7 C7 C 0 1 Y N N -6.920 18.410 3.538 -0.972 -0.872 -1.300 C7 007 7 007 C8 C8 C 0 1 Y N N -9.229 19.052 4.035 0.638 0.898 -1.305 C8 007 8 007 C9 C9 C 0 1 Y N N -7.384 17.200 2.989 -1.147 -0.717 -2.662 C9 007 9 007 C10 C10 C 0 1 Y N N -9.688 17.837 3.481 0.466 1.050 -2.668 C10 007 10 007 C11 C11 C 0 1 Y N N -8.768 16.915 2.960 -0.427 0.244 -3.346 C11 007 11 007 C12 C12 C 0 1 N N N -7.028 20.571 6.227 1.297 -1.166 1.136 C12 007 12 007 N13 N13 N 0 1 N N N -7.099 19.189 6.734 2.532 -0.546 0.638 N13 007 13 007 H1C1 1H1C H 0 0 N N N -5.073 20.830 4.524 -2.037 -0.580 0.881 H1C1 007 14 007 H1C2 2H1C H 0 0 N N N -5.821 20.806 3.022 -1.075 -1.888 1.638 H1C2 007 15 007 H2C1 1H2C H 0 0 N N N -5.544 23.211 3.138 -2.300 -0.084 3.223 H2C1 007 16 007 H2C2 2H2C H 0 0 N N N -5.367 23.219 4.803 -0.611 -0.563 3.599 H2C2 007 17 007 H4C1 1H4C H 0 0 N N N -7.872 23.770 3.332 -1.596 1.919 2.088 H4C1 007 18 007 H4C2 2H4C H 0 0 N N N -7.656 23.924 4.985 -0.418 1.834 3.435 H4C2 007 19 007 H5C1 1H5C H 0 0 N N N -9.061 21.979 5.210 1.315 1.134 2.039 H5C1 007 20 007 H5C2 2H5C H 0 0 N N N -8.981 21.644 3.566 0.333 1.920 0.770 H5C2 007 21 007 H7 H7 H 0 1 N N N -5.838 18.621 3.553 -1.534 -1.623 -0.765 H7 007 22 007 H8 H8 H 0 1 N N N -9.960 19.770 4.444 1.337 1.528 -0.775 H8 007 23 007 H9 H9 H 0 1 N N N -6.665 16.471 2.580 -1.846 -1.347 -3.192 H9 007 24 007 H10 H10 H 0 1 N N N -10.768 17.613 3.458 1.029 1.802 -3.203 H10 007 25 007 H11 H11 H 0 1 N N N -9.125 15.966 2.527 -0.563 0.365 -4.411 H11 007 26 007 H121 1H12 H 0 0 N N N -7.717 21.229 6.806 1.136 -2.116 0.628 H121 007 27 007 H122 2H12 H 0 0 N N N -6.048 21.030 6.497 1.384 -1.337 2.209 H122 007 28 007 H131 1H13 H 0 0 N N N -8.099 19.037 6.864 3.293 -1.141 0.928 H131 007 29 007 H132 2H13 H 0 0 N N N -6.715 19.264 7.676 2.494 -0.594 -0.368 H132 007 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 007 C1 C2 SING N N 1 007 C1 C3 SING N N 2 007 C1 H1C1 SING N N 3 007 C1 H1C2 SING N N 4 007 C2 C4 SING N N 5 007 C2 H2C1 SING N N 6 007 C2 H2C2 SING N N 7 007 C3 C5 SING N N 8 007 C3 C6 SING N N 9 007 C3 C12 SING N N 10 007 C4 C5 SING N N 11 007 C4 H4C1 SING N N 12 007 C4 H4C2 SING N N 13 007 C5 H5C1 SING N N 14 007 C5 H5C2 SING N N 15 007 C6 C7 SING Y N 16 007 C6 C8 DOUB Y N 17 007 C7 C9 DOUB Y N 18 007 C7 H7 SING N N 19 007 C8 C10 SING Y N 20 007 C8 H8 SING N N 21 007 C9 C11 SING Y N 22 007 C9 H9 SING N N 23 007 C10 C11 DOUB Y N 24 007 C10 H10 SING N N 25 007 C11 H11 SING N N 26 007 C12 N13 SING N N 27 007 C12 H121 SING N N 28 007 C12 H122 SING N N 29 007 N13 H131 SING N N 30 007 N13 H132 SING N N 31 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 007 SMILES ACDLabs 10.04 c1c(cccc1)C2(CN)CCCC2 007 SMILES_CANONICAL CACTVS 3.341 NCC1(CCCC1)c2ccccc2 007 SMILES CACTVS 3.341 NCC1(CCCC1)c2ccccc2 007 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2(CCCC2)CN 007 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2(CCCC2)CN 007 InChI InChI 1.02b InChI=1/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2 007 InChIKey InChI 1.02b SJWOFBVBNFLWLP-UHFFFAOYAV # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 007 "SYSTEMATIC NAME" ACDLabs 10.04 1-(1-phenylcyclopentyl)methanamine 007 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1-phenylcyclopentyl)methanamine # data_008 # _chem_comp.id 008 _chem_comp.name "(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-09 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 355.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 008 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BUC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 008 F7 F7 F 0 1 N N N -5.722 17.724 4.163 -0.445 1.941 -4.636 F7 008 1 008 C1 C1 C 0 1 Y N N -7.039 17.928 4.013 -0.500 0.650 -5.031 C1 008 2 008 C2 C2 C 0 1 Y N N -7.822 16.917 3.458 -0.093 0.299 -6.307 C2 008 3 008 C3 C3 C 0 1 Y N N -9.193 17.108 3.295 -0.150 -1.020 -6.711 C3 008 4 008 C4 C4 C 0 1 Y N N -9.775 18.310 3.691 -0.608 -1.991 -5.840 C4 008 5 008 C5 C5 C 0 1 Y N N -8.991 19.319 4.250 -1.009 -1.642 -4.564 C5 008 6 008 C6 C6 C 0 1 Y N N -7.618 19.129 4.414 -0.953 -0.323 -4.158 C6 008 7 008 C8 C8 C 0 1 N N N -6.767 20.227 5.019 -1.391 0.057 -2.767 C8 008 8 008 C9 C9 C 0 1 N N R -7.136 20.444 6.491 -0.194 -0.019 -1.817 C9 008 9 008 N10 N10 N 0 1 N N N -6.737 19.273 7.243 0.851 0.907 -2.271 N10 008 10 008 C11 C11 C 0 1 N N N -6.438 21.670 7.081 -0.639 0.366 -0.405 C11 008 11 008 C12 C12 C 0 1 N N N -6.954 23.004 6.560 0.539 0.291 0.530 C12 008 12 008 O13 O13 O 0 1 N N N -7.881 23.049 5.764 1.628 -0.037 0.109 O13 008 13 008 N14 N14 N 0 1 N N N -6.307 24.103 6.974 0.384 0.591 1.835 N14 008 14 008 C19 C19 C 0 1 N N N -5.206 24.109 7.940 -0.882 1.120 2.351 C19 008 15 008 C18 C18 C 0 1 Y N N -5.552 25.059 9.060 -1.240 0.418 3.637 C18 008 16 008 C20 C20 C 0 1 Y N N -5.421 24.707 10.403 -2.518 0.607 4.144 C20 008 17 008 C21 C21 C 0 1 Y N N -5.758 25.640 11.387 -2.901 0.000 5.322 C21 008 18 008 C22 C22 C 0 1 Y N N -6.225 26.905 11.020 -2.004 -0.801 6.003 C22 008 19 008 C17 C17 C 0 1 Y N N -6.016 26.311 8.697 -0.349 -0.388 4.308 C17 008 20 008 C23 C23 C 0 1 Y N N -6.350 27.250 9.672 -0.736 -0.994 5.498 C23 008 21 008 C16 C16 C 0 1 N N N -6.135 26.625 7.221 1.041 -0.667 3.803 C16 008 22 008 C15 C15 C 0 1 N N S -6.677 25.428 6.417 1.477 0.393 2.801 C15 008 23 008 C24 C24 C 0 1 N N N -6.210 25.566 4.993 2.719 -0.064 2.081 C24 008 24 008 O25 O25 O 0 1 N N N -6.992 25.995 4.164 3.661 0.688 1.956 O25 008 25 008 N26 N26 N 0 1 N N N -4.967 25.216 4.662 2.783 -1.312 1.575 N26 008 26 008 H2 H2 H 0 1 N N N -7.357 15.966 3.148 0.265 1.057 -6.988 H2 008 27 008 H3 H3 H 0 1 N N N -9.815 16.311 2.854 0.163 -1.294 -7.708 H3 008 28 008 H4 H4 H 0 1 N N N -10.859 18.464 3.562 -0.652 -3.023 -6.156 H4 008 29 008 H5 H5 H 0 1 N N N -9.457 20.269 4.563 -1.366 -2.402 -3.884 H5 008 30 008 H8C1 1H8C H 0 0 N N N -6.832 21.173 4.432 -2.167 -0.630 -2.430 H8C1 008 31 008 H8C2 2H8C H 0 0 N N N -5.678 20.026 4.890 -1.785 1.073 -2.775 H8C2 008 32 008 H9 H9 H 0 1 N N N -8.240 20.575 6.576 0.199 -1.035 -1.809 H9 008 33 008 H101 1H10 H 0 0 N N N -7.522 19.069 7.862 0.444 1.830 -2.263 H101 008 34 008 H102 2H10 H 0 0 N N N -6.004 19.595 7.875 1.571 0.901 -1.564 H102 008 35 008 H111 1H11 H 0 0 N N N -5.335 21.597 6.934 -1.032 1.383 -0.412 H111 008 36 008 H112 2H11 H 0 0 N N N -6.485 21.644 8.195 -1.414 -0.320 -0.067 H112 008 37 008 H191 1H19 H 0 0 N N N -4.224 24.346 7.467 -0.779 2.189 2.538 H191 008 38 008 H192 2H19 H 0 0 N N N -4.956 23.087 8.309 -1.670 0.955 1.616 H192 008 39 008 H20 H20 H 0 1 N N N -5.056 23.705 10.685 -3.218 1.236 3.613 H20 008 40 008 H21 H21 H 0 1 N N N -5.655 25.378 12.453 -3.897 0.151 5.711 H21 008 41 008 H22 H22 H 0 1 N N N -6.497 27.636 11.800 -2.296 -1.276 6.928 H22 008 42 008 H23 H23 H 0 1 N N N -6.708 28.252 9.383 -0.036 -1.620 6.031 H23 008 43 008 H161 1H16 H 0 0 N N N -6.751 27.539 7.050 1.734 -0.673 4.644 H161 008 44 008 H162 2H16 H 0 0 N N N -5.166 26.986 6.805 1.058 -1.643 3.318 H162 008 45 008 H15 H15 H 0 1 N N N -7.790 25.496 6.417 1.678 1.331 3.321 H15 008 46 008 H261 1H26 H 0 0 N N N -4.650 25.309 3.697 3.582 -1.607 1.112 H261 008 47 008 H262 2H26 H 0 0 N N N -4.312 24.857 5.356 2.029 -1.915 1.675 H262 008 48 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 008 F7 C1 SING N N 1 008 C1 C2 DOUB Y N 2 008 C1 C6 SING Y N 3 008 C2 C3 SING Y N 4 008 C2 H2 SING N N 5 008 C3 C4 DOUB Y N 6 008 C3 H3 SING N N 7 008 C4 C5 SING Y N 8 008 C4 H4 SING N N 9 008 C5 C6 DOUB Y N 10 008 C5 H5 SING N N 11 008 C6 C8 SING N N 12 008 C8 C9 SING N N 13 008 C8 H8C1 SING N N 14 008 C8 H8C2 SING N N 15 008 C9 N10 SING N N 16 008 C9 C11 SING N N 17 008 C9 H9 SING N N 18 008 N10 H101 SING N N 19 008 N10 H102 SING N N 20 008 C11 C12 SING N N 21 008 C11 H111 SING N N 22 008 C11 H112 SING N N 23 008 C12 O13 DOUB N N 24 008 C12 N14 SING N N 25 008 N14 C19 SING N N 26 008 N14 C15 SING N N 27 008 C19 C18 SING N N 28 008 C19 H191 SING N N 29 008 C19 H192 SING N N 30 008 C18 C20 DOUB Y N 31 008 C18 C17 SING Y N 32 008 C20 C21 SING Y N 33 008 C20 H20 SING N N 34 008 C21 C22 DOUB Y N 35 008 C21 H21 SING N N 36 008 C22 C23 SING Y N 37 008 C22 H22 SING N N 38 008 C17 C23 DOUB Y N 39 008 C17 C16 SING N N 40 008 C23 H23 SING N N 41 008 C16 C15 SING N N 42 008 C16 H161 SING N N 43 008 C16 H162 SING N N 44 008 C15 C24 SING N N 45 008 C15 H15 SING N N 46 008 C24 O25 DOUB N N 47 008 C24 N26 SING N N 48 008 N26 H261 SING N N 49 008 N26 H262 SING N N 50 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 008 SMILES ACDLabs 10.04 Fc1ccccc1CC(N)CC(=O)N3C(C(=O)N)Cc2c(cccc2)C3 008 SMILES_CANONICAL CACTVS 3.341 N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F 008 SMILES CACTVS 3.341 N[CH](CC(=O)N1Cc2ccccc2C[CH]1C(N)=O)Cc3ccccc3F 008 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C[C@H](N(C2)C(=O)C[C@@H](Cc3ccccc3F)N)C(=O)N 008 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N 008 InChI InChI 1.02b InChI=1/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1/f/h23H2 008 InChIKey InChI 1.02b OEVYDSSAPNIURZ-PRAWBJLQDF # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 008 "SYSTEMATIC NAME" ACDLabs 10.04 (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide 008 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide # data_009 # _chem_comp.id 009 _chem_comp.name (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H43 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-17 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 605.769 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 009 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3CKR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 009 C C C 0 1 N N N 30.075 7.267 10.416 -1.642 0.610 0.923 C 009 1 009 O O O 0 1 N N N 31.213 7.724 10.253 -1.669 -0.047 1.941 O 009 2 009 N N N 0 1 N N N 29.755 5.938 10.241 -0.795 0.279 -0.072 N 009 3 009 CA CA C 0 1 N N S 30.742 4.882 9.846 0.169 -0.808 0.119 CA 009 4 009 CB CB C 0 1 N N N 30.745 3.817 10.981 0.033 -1.817 -1.023 CB 009 5 009 CG CG C 0 1 Y N N 31.101 4.478 12.284 -1.309 -2.497 -0.935 CG 009 6 009 CD1 CD1 C 0 1 Y N N 30.239 4.398 13.392 -2.420 -1.914 -1.516 CD1 009 7 009 CD2 CD2 C 0 1 Y N N 32.312 5.214 12.405 -1.429 -3.708 -0.278 CD2 009 8 009 CE1 CE1 C 0 1 Y N N 30.572 5.037 14.599 -3.650 -2.538 -1.435 CE1 009 9 009 CE2 CE2 C 0 1 Y N N 32.646 5.857 13.614 -2.659 -4.332 -0.197 CE2 009 10 009 CZ CZ C 0 1 Y N N 31.769 5.766 14.715 -3.771 -3.746 -0.773 CZ 009 11 009 C1 C1 C 0 1 N N R 30.374 4.286 8.478 1.588 -0.236 0.128 C1 009 12 009 OG OG O 0 1 N N N 31.337 3.286 8.180 1.887 0.314 -1.157 OG 009 13 009 C2 C2 C 0 1 N N N 30.434 5.344 7.385 2.585 -1.350 0.451 C2 009 14 009 N2 N2 N 0 1 N N N 30.725 4.713 6.084 3.933 -0.779 0.577 N2 009 15 009 C20 C20 C 0 1 N N N 30.886 5.651 4.962 4.919 -1.823 0.888 C20 009 16 009 C21 C21 C 0 1 Y N N 32.318 6.102 4.960 6.287 -1.201 1.009 C21 009 17 009 C22 C22 C 0 1 Y N N 32.661 7.469 5.077 6.730 -0.741 2.236 C22 009 18 009 C23 C23 C 0 1 Y N N 34.024 7.861 5.093 7.984 -0.170 2.352 C23 009 19 009 C24 C24 C 0 1 Y N N 35.053 6.879 4.994 8.799 -0.058 1.242 C24 009 20 009 C25 C25 C 0 1 Y N N 34.722 5.491 4.877 8.357 -0.519 0.009 C25 009 21 009 C26 C26 C 0 1 Y N N 33.350 5.125 4.862 7.098 -1.096 -0.103 C26 009 22 009 N27 N27 N 0 1 N N N 35.715 4.518 4.782 9.178 -0.406 -1.116 N27 009 23 009 C28 C28 C 0 1 N N N 36.576 4.239 5.926 10.507 0.199 -0.995 C28 009 24 009 C29 C29 C 0 1 N N N 35.904 3.761 3.543 8.710 -0.893 -2.416 C29 009 25 009 C30 C30 C 0 1 N N S 28.857 8.175 10.890 -2.560 1.795 0.766 C30 009 26 009 N31 N31 N 0 1 N N N 27.647 7.796 10.146 -2.986 1.937 -0.634 N31 009 27 009 C32 C32 C 0 1 N N N 26.603 7.862 11.001 -4.318 1.813 -0.704 C32 009 28 009 O33 O33 O 0 1 N N N 25.434 7.619 10.700 -4.936 1.888 -1.748 O33 009 29 009 N34 N34 N 0 1 N N N 26.982 8.275 12.320 -4.906 1.598 0.480 N34 009 30 009 C35 C35 C 0 1 N N N 28.413 7.902 12.339 -3.878 1.563 1.531 C35 009 31 009 C36 C36 C 0 1 N N N 26.092 7.820 13.450 -6.345 1.426 0.694 C36 009 32 009 C41 C41 C 0 1 Y N N 26.438 6.543 14.181 -6.713 -0.022 0.495 C41 009 33 009 C42 C42 C 0 1 Y N N 26.109 5.279 13.630 -6.807 -0.867 1.584 C42 009 34 009 C43 C43 C 0 1 Y N N 27.102 6.599 15.438 -6.962 -0.503 -0.777 C43 009 35 009 C44 C44 C 0 1 Y N N 27.435 5.412 16.128 -7.299 -1.831 -0.960 C44 009 36 009 C45 C45 C 0 1 Y N N 26.439 4.093 14.314 -7.144 -2.195 1.402 C45 009 37 009 C46 C46 C 0 1 Y N N 27.107 4.159 15.566 -7.387 -2.678 0.129 C46 009 38 009 C51 C51 C 0 1 N N N 29.224 9.702 10.607 -1.873 3.073 1.251 C51 009 39 009 C52 C52 C 0 1 Y N N 27.633 12.385 12.947 1.648 3.125 -0.110 C52 009 40 009 C53 C53 C 0 1 Y N N 26.501 12.782 12.186 1.497 3.910 -1.237 C53 009 41 009 C54 C54 C 0 1 Y N N 26.258 12.195 10.918 0.255 4.424 -1.560 C54 009 42 009 C55 C55 C 0 1 Y N N 27.135 11.205 10.398 -0.836 4.153 -0.754 C55 009 43 009 C56 C56 C 0 1 Y N N 28.275 10.787 11.146 -0.684 3.368 0.373 C56 009 44 009 C57 C57 C 0 1 Y N N 28.514 11.395 12.431 0.558 2.854 0.696 C57 009 45 009 HN HN H 0 1 N N N 28.805 5.661 10.387 -0.823 0.759 -0.914 HN 009 46 009 HA HA H 0 1 N N N 31.754 5.297 9.730 -0.028 -1.306 1.069 HA 009 47 009 HB HB H 0 1 N N N 29.747 3.362 11.061 0.115 -1.298 -1.978 HB 009 48 009 HBA HBA H 0 1 N N N 31.485 3.036 10.751 0.824 -2.563 -0.945 HBA 009 49 009 HD1 HD1 H 0 1 N N N 29.316 3.843 13.315 -2.325 -0.970 -2.033 HD1 009 50 009 HD2 HD2 H 0 1 N N N 32.983 5.281 11.561 -0.560 -4.166 0.172 HD2 009 51 009 HE1 HE1 H 0 1 N N N 29.903 4.968 15.444 -4.518 -2.082 -1.888 HE1 009 52 009 HE2 HE2 H 0 1 N N N 33.567 6.415 13.697 -2.753 -5.278 0.316 HE2 009 53 009 HZ HZ H 0 1 N N N 32.016 6.255 15.645 -4.732 -4.233 -0.710 HZ 009 54 009 H1 H1 H 0 1 N N N 29.352 3.882 8.518 1.660 0.547 0.883 H1 009 55 009 HOG HOG H 0 1 N N N 31.552 3.318 7.255 1.843 -0.327 -1.879 HOG 009 56 009 H2 H2 H 0 1 N N N 29.465 5.862 7.328 2.304 -1.829 1.389 H2 009 57 009 H2A H2A H 0 1 N N N 31.232 6.063 7.623 2.577 -2.089 -0.351 H2A 009 58 009 HN2 HN2 H 0 1 N N N 31.580 4.202 6.178 4.191 -0.275 -0.257 HN2 009 59 009 H20 H20 H 0 1 N N N 30.643 5.152 4.012 4.654 -2.305 1.829 H20 009 60 009 H20A H20A H 0 0 N N N 30.208 6.510 5.073 4.927 -2.565 0.089 H20A 009 61 009 H22 H22 H 0 1 N N N 31.884 8.215 5.154 6.095 -0.827 3.105 H22 009 62 009 H23 H23 H 0 1 N N N 34.283 8.906 5.180 8.327 0.189 3.311 H23 009 63 009 H24 H24 H 0 1 N N N 36.089 7.184 5.007 9.778 0.389 1.334 H24 009 64 009 H26 H26 H 0 1 N N N 33.083 4.082 4.774 6.753 -1.459 -1.060 H26 009 65 009 H28 H28 H 0 1 N N N 37.621 4.169 5.590 11.238 -0.575 -0.763 H28 009 66 009 H28A H28A H 0 0 N N N 36.481 5.051 6.663 10.773 0.681 -1.935 H28A 009 67 009 H28B H28B H 0 0 N N N 36.275 3.287 6.388 10.497 0.940 -0.196 H28B 009 68 009 H29 H29 H 0 1 N N N 35.951 4.456 2.692 8.192 -0.090 -2.940 H29 009 69 009 H29A H29A H 0 0 N N N 36.842 3.189 3.602 9.563 -1.222 -3.009 H29A 009 70 009 H29B H29B H 0 0 N N N 35.060 3.069 3.404 8.027 -1.729 -2.267 H29B 009 71 009 HN31 HN31 H 0 0 N N N 27.604 7.536 9.181 -2.395 2.095 -1.387 HN31 009 72 009 H35 H35 H 0 1 N N N 28.556 6.847 12.617 -3.868 0.590 2.023 H35 009 73 009 H35A H35A H 0 0 N N N 28.996 8.464 13.083 -4.045 2.359 2.257 H35A 009 74 009 H36 H36 H 0 1 N N N 26.107 8.623 14.201 -6.600 1.730 1.709 H36 009 75 009 H36A H36A H 0 0 N N N 25.128 7.603 12.966 -6.894 2.042 -0.018 H36A 009 76 009 H42 H42 H 0 1 N N N 25.601 5.225 12.678 -6.616 -0.490 2.578 H42 009 77 009 H43 H43 H 0 1 N N N 27.354 7.557 15.868 -6.893 0.159 -1.628 H43 009 78 009 H44 H44 H 0 1 N N N 27.939 5.463 17.082 -7.494 -2.207 -1.953 H44 009 79 009 H45 H45 H 0 1 N N N 26.184 3.134 13.887 -7.217 -2.856 2.253 H45 009 80 009 H46 H46 H 0 1 N N N 27.364 3.250 16.089 -7.651 -3.715 -0.013 H46 009 81 009 H51 H51 H 0 1 N N N 30.205 9.882 11.070 -2.576 3.905 1.202 H51 009 82 009 H51A H51A H 0 0 N N N 29.171 9.804 9.513 -1.540 2.939 2.280 H51A 009 83 009 H52 H52 H 0 1 N N N 27.823 12.832 13.911 2.618 2.719 0.140 H52 009 84 009 H53 H53 H 0 1 N N N 25.826 13.531 12.573 2.349 4.122 -1.866 H53 009 85 009 H54 H54 H 0 1 N N N 25.398 12.503 10.342 0.137 5.038 -2.441 H54 009 86 009 H55 H55 H 0 1 N N N 26.937 10.767 9.431 -1.806 4.556 -1.006 H55 009 87 009 H57 H57 H 0 1 N N N 29.375 11.094 13.010 0.676 2.240 1.577 H57 009 88 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 009 C O DOUB N N 1 009 C N SING N N 2 009 C C30 SING N N 3 009 N CA SING N N 4 009 CA CB SING N N 5 009 CA C1 SING N N 6 009 CB CG SING N N 7 009 CG CD1 DOUB N N 8 009 CG CD2 SING N N 9 009 CD1 CE1 SING N N 10 009 CD2 CE2 DOUB N N 11 009 CE1 CZ DOUB Y N 12 009 CE2 CZ SING Y N 13 009 C1 OG SING Y N 14 009 C1 C2 SING N N 15 009 C2 N2 SING Y N 16 009 N2 C20 SING N N 17 009 C20 C21 SING Y N 18 009 C21 C22 DOUB N N 19 009 C21 C26 SING Y N 20 009 C22 C23 SING N N 21 009 C23 C24 DOUB N N 22 009 C24 C25 SING N N 23 009 C25 C26 DOUB N N 24 009 C25 N27 SING N N 25 009 N27 C28 SING N N 26 009 N27 C29 SING N N 27 009 C30 N31 SING N N 28 009 C30 C35 SING N N 29 009 C30 C51 SING N N 30 009 N31 C32 SING N N 31 009 C32 O33 DOUB N N 32 009 C32 N34 SING N N 33 009 N34 C35 SING N N 34 009 N34 C36 SING Y N 35 009 C36 C41 SING Y N 36 009 C41 C42 DOUB Y N 37 009 C41 C43 SING N N 38 009 C42 C45 SING Y N 39 009 C43 C44 DOUB N N 40 009 C44 C46 SING Y N 41 009 C45 C46 DOUB N N 42 009 C51 C56 SING Y N 43 009 C52 C53 DOUB N N 44 009 C52 C57 SING N N 45 009 C53 C54 SING N N 46 009 C54 C55 DOUB N N 47 009 C55 C56 SING N N 48 009 C56 C57 DOUB N N 49 009 N HN SING N N 50 009 CA HA SING N N 51 009 CB HB SING N N 52 009 CB HBA SING N N 53 009 CD1 HD1 SING N N 54 009 CD2 HD2 SING N N 55 009 CE1 HE1 SING N N 56 009 CE2 HE2 SING N N 57 009 CZ HZ SING N N 58 009 C1 H1 SING N N 59 009 OG HOG SING N N 60 009 C2 H2 SING N N 61 009 C2 H2A SING N N 62 009 N2 HN2 SING N N 63 009 C20 H20 SING N N 64 009 C20 H20A SING N N 65 009 C22 H22 SING N N 66 009 C23 H23 SING N N 67 009 C24 H24 SING Y N 68 009 C26 H26 SING Y N 69 009 C28 H28 SING Y N 70 009 C28 H28A SING N N 71 009 C28 H28B SING Y N 72 009 C29 H29 SING N N 73 009 C29 H29A SING Y N 74 009 C29 H29B SING N N 75 009 N31 HN31 SING Y N 76 009 C35 H35 SING N N 77 009 C35 H35A SING N N 78 009 C36 H36 SING N N 79 009 C36 H36A SING N N 80 009 C42 H42 SING N N 81 009 C43 H43 SING Y N 82 009 C44 H44 SING Y N 83 009 C45 H45 SING N N 84 009 C46 H46 SING Y N 85 009 C51 H51 SING N N 86 009 C51 H51A SING Y N 87 009 C52 H52 SING N N 88 009 C53 H53 SING Y N 89 009 C54 H54 SING N N 90 009 C55 H55 SING Y N 91 009 C57 H57 SING N N 92 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 009 SMILES ACDLabs 10.04 O=C4N(Cc1ccccc1)CC(C(=O)NC(Cc2ccccc2)C(O)CNCc3cccc(N(C)C)c3)(N4)Cc5ccccc5 009 SMILES_CANONICAL CACTVS 3.341 CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1 009 SMILES CACTVS 3.341 CN(C)c1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)[C]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1 009 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O 009 SMILES "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O 009 InChI InChI 1.02b InChI=1/C37H43N5O3/c1-41(2)32-20-12-19-31(21-32)24-38-25-34(43)33(22-28-13-6-3-7-14-28)39-35(44)37(23-29-15-8-4-9-16-29)27-42(36(45)40-37)26-30-17-10-5-11-18-30/h3-21,33-34,38,43H,22-27H2,1-2H3,(H,39,44)(H,40,45)/t33-,34+,37-/m0/s1/f/h39-40H 009 InChIKey InChI 1.02b DCJGHBWTJFHQCR-DHIDUSCNDV # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 009 "SYSTEMATIC NAME" ACDLabs 10.04 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide 009 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-N-[(2S,3R)-4-[(3-dimethylaminophenyl)methylamino]-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-1,4-bis(phenylmethyl)imidazolidine-4-carboxamide # data_00A # _chem_comp.id 00A _chem_comp.name "5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Cl N5 O8 P" _chem_comp.mon_nstd_parent_comp_id A _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-28 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 485.772 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 00A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3CW8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 00A O2P O2P O 0 1 N N N 3.620 49.698 -10.040 -2.658 -3.412 0.132 O2P 00A 1 00A P P P 0 1 N N S 4.490 48.479 -10.369 -2.103 -1.962 0.559 P 00A 2 00A O1P O1P O 0 1 N N N 3.724 47.150 -10.289 -1.970 -1.899 2.032 O1P 00A 3 00A O3P O3P O 0 1 N N N 5.925 48.487 -9.488 -3.132 -0.827 0.064 O3P 00A 4 00A CC CC C 0 1 N N N 7.270 49.153 -9.678 -4.358 -0.827 0.622 CC 00A 5 00A C1C C1C C 0 1 Y N N 8.546 48.530 -9.143 -5.354 0.185 0.217 C1C 00A 6 00A C2C C2C C 0 1 Y N N 8.536 47.303 -8.447 -6.626 0.188 0.794 C2C 00A 7 00A C3C C3C C 0 1 Y N N 9.727 46.714 -7.946 -7.551 1.136 0.412 C3C 00A 8 00A C4C C4C C 0 1 Y N N 10.960 47.357 -8.140 -7.222 2.084 -0.543 C4C 00A 9 00A CL4A CL4A CL 0 0 N N N 12.530 46.624 -7.506 -8.392 3.274 -1.020 CL4A 00A 10 00A C5C C5C C 0 1 Y N N 10.954 48.605 -8.833 -5.962 2.086 -1.119 C5C 00A 11 00A C6C C6C C 0 1 Y N N 9.774 49.196 -9.336 -5.026 1.148 -0.740 C6C 00A 12 00A O2 O2 O 0 1 N N N 7.425 50.244 -10.263 -4.644 -1.660 1.459 O2 00A 13 00A "O5'" "O5'" O 0 1 N N N 5.095 48.606 -11.873 -0.665 -1.716 -0.121 "O5'" 00A 14 00A "C5'" "C5'" C 0 1 N N N 5.594 49.848 -12.361 0.490 -2.495 0.199 "C5'" 00A 15 00A "C4'" "C4'" C 0 1 N N R 6.274 49.542 -13.680 1.682 -2.000 -0.623 "C4'" 00A 16 00A "C3'" "C3'" C 0 1 N N S 7.041 48.236 -13.774 2.922 -2.882 -0.358 "C3'" 00A 17 00A "O3'" "O3'" O 0 1 N N N 6.233 47.080 -14.064 3.073 -3.857 -1.393 "O3'" 00A 18 00A "C2'" "C2'" C 0 1 N N R 8.052 48.505 -14.859 4.102 -1.886 -0.373 "C2'" 00A 19 00A "O2'" "O2'" O 0 1 N N N 7.500 47.954 -16.059 5.022 -2.214 -1.416 "O2'" 00A 20 00A "C1'" "C1'" C 0 1 N N R 8.230 50.031 -14.883 3.436 -0.519 -0.645 "C1'" 00A 21 00A "O4'" "O4'" O 0 1 N N N 7.190 50.560 -14.081 2.071 -0.676 -0.197 "O4'" 00A 22 00A N9 N9 N 0 1 Y N N 9.469 50.473 -14.172 4.106 0.536 0.120 N9 00A 23 00A C4 C4 C 0 1 Y N N 10.344 51.349 -14.682 5.227 1.229 -0.263 C4 00A 24 00A C5 C5 C 0 1 Y N N 11.400 51.512 -13.641 5.500 2.131 0.780 C5 00A 25 00A N7 N7 N 0 1 Y N N 11.062 50.733 -12.574 4.549 1.944 1.727 N7 00A 26 00A C8 C8 C 0 1 Y N N 9.915 50.131 -12.912 3.727 1.013 1.339 C8 00A 27 00A C6 C6 C 0 1 Y N N 12.483 52.431 -14.013 6.612 2.979 0.650 C6 00A 28 00A N6 N6 N 0 1 N N N 13.502 52.690 -13.200 6.931 3.887 1.644 N6 00A 29 00A N1 N1 N 0 1 Y N N 12.441 53.039 -15.219 7.352 2.889 -0.451 N1 00A 30 00A C2 C2 C 0 1 Y N N 11.439 52.838 -16.126 7.055 2.026 -1.405 C2 00A 31 00A N3 N3 N 0 1 Y N N 10.415 52.020 -15.872 6.024 1.211 -1.326 N3 00A 32 00A HO2P HO2P H 0 0 N N N 3.440 49.717 -9.107 -2.770 -3.525 -0.822 HO2P 00A 33 00A H2C H2C H 0 1 N N N 7.595 46.797 -8.291 -6.884 -0.551 1.538 H2C 00A 34 00A H3C H3C H 0 1 N N N 9.684 45.773 -7.417 -8.535 1.139 0.857 H3C 00A 35 00A H5C H5C H 0 1 N N N 11.892 49.119 -8.979 -5.711 2.828 -1.863 H5C 00A 36 00A H6C H6C H 0 1 N N N 9.811 50.140 -9.859 -4.042 1.154 -1.187 H6C 00A 37 00A "H5'" "H5'" H 0 1 N N N 4.772 50.564 -12.507 0.714 -2.394 1.260 "H5'" 00A 38 00A "H5'A" "H5'A" H 0 0 N N N 6.295 50.305 -11.647 0.298 -3.542 -0.034 "H5'A" 00A 39 00A "H4'" "H4'" H 0 1 N N N 5.398 49.473 -14.342 1.436 -2.000 -1.685 "H4'" 00A 40 00A "H3'" "H3'" H 0 1 N N N 7.487 47.969 -12.805 2.844 -3.368 0.614 "H3'" 00A 41 00A "HO3'" "HO3'" H 0 0 N N N 6.055 47.043 -14.996 3.836 -4.439 -1.276 "HO3'" 00A 42 00A "H2'" "H2'" H 0 1 N N N 9.044 48.052 -14.717 4.608 -1.879 0.593 "H2'" 00A 43 00A "HO2'" "HO2'" H 0 0 N N N 6.564 47.832 -15.951 5.424 -3.089 -1.325 "HO2'" 00A 44 00A "H1'" "H1'" H 0 1 N N N 8.252 50.353 -15.935 3.463 -0.289 -1.710 "H1'" 00A 45 00A H8 H8 H 0 1 N N N 9.391 49.446 -12.263 2.873 0.667 1.902 H8 00A 46 00A HN6 HN6 H 0 1 N N N 14.346 52.755 -13.733 6.384 3.943 2.443 HN6 00A 47 00A HN6A HN6A H 0 0 N N N 13.339 53.556 -12.727 7.701 4.467 1.543 HN6A 00A 48 00A H2 H2 H 0 1 N N N 11.476 53.355 -17.074 7.683 1.985 -2.283 H2 00A 49 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 00A P O2P SING N N 1 00A O2P HO2P SING N N 2 00A "O5'" P SING N N 3 00A P O1P DOUB N N 4 00A P O3P SING N N 5 00A CC O3P SING N N 6 00A O2 CC DOUB Y N 7 00A CC C1C SING Y N 8 00A C6C C1C DOUB N N 9 00A C1C C2C SING N N 10 00A C2C C3C DOUB Y N 11 00A C2C H2C SING N N 12 00A C4C C3C SING Y N 13 00A C3C H3C SING N N 14 00A C5C C4C DOUB Y N 15 00A C4C CL4A SING Y N 16 00A C6C C5C SING N N 17 00A C5C H5C SING N N 18 00A C6C H6C SING N N 19 00A "C5'" "O5'" SING N N 20 00A "C4'" "C5'" SING N N 21 00A "C5'" "H5'" SING N N 22 00A "C5'" "H5'A" SING N N 23 00A "O4'" "C4'" SING N N 24 00A "C3'" "C4'" SING N N 25 00A "C4'" "H4'" SING N N 26 00A "C2'" "C3'" SING N N 27 00A "O3'" "C3'" SING N N 28 00A "C3'" "H3'" SING N N 29 00A "O3'" "HO3'" SING N N 30 00A "O2'" "C2'" SING N N 31 00A "C1'" "C2'" SING N N 32 00A "C2'" "H2'" SING N N 33 00A "O2'" "HO2'" SING N N 34 00A "C1'" N9 SING N N 35 00A "C1'" "O4'" SING N N 36 00A "C1'" "H1'" SING N N 37 00A C4 N9 SING Y N 38 00A N9 C8 SING Y N 39 00A N3 C4 DOUB Y N 40 00A C4 C5 SING Y N 41 00A C6 C5 DOUB Y N 42 00A C5 N7 SING N N 43 00A C8 N7 DOUB Y N 44 00A C8 H8 SING N N 45 00A N1 C6 SING N N 46 00A C6 N6 SING N N 47 00A N6 HN6 SING Y N 48 00A N6 HN6A SING Y N 49 00A C2 N1 DOUB Y N 50 00A C2 N3 SING N N 51 00A C2 H2 SING Y N 52 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 00A SMILES ACDLabs 10.04 Clc1ccc(cc1)C(=O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O 00A SMILES_CANONICAL CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)OC(=O)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O 00A SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccc(Cl)cc4)[CH](O)[CH]3O 00A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)Cl 00A SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)Cl 00A InChI InChI 1.02b InChI=1/C17H17ClN5O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1/f/h27H,19H2 00A InChIKey InChI 1.02b RVDNKWBGRIIRML-LOPYZYCXDA # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 00A "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosphoryl]adenosine" 00A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 4-chlorobenzoate" # data_00C # _chem_comp.id 00C _chem_comp.name 3-sulfo-D-alanine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "D-Cysteine sulfinic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-24 _chem_comp.pdbx_modified_date 2009-06-23 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 169.156 _chem_comp.one_letter_code C _chem_comp.three_letter_code 00C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3FII _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 00C N N N 0 1 N N N -18.541 -3.708 0.742 -0.914 1.644 0.474 N 00C 1 00C CA CA C 0 1 N N S -19.176 -3.615 2.094 -1.050 0.183 0.418 CA 00C 2 00C C C C 0 1 N N N -19.457 -5.037 2.546 -2.447 -0.175 -0.021 C 00C 3 00C O O O 0 1 N N N -18.588 -5.884 2.466 -3.125 0.639 -0.600 O 00C 4 00C CB CB C 0 1 N N N -18.263 -2.977 3.159 -0.040 -0.385 -0.581 CB 00C 5 00C SG SG S 0 1 N N N -17.838 -1.237 2.809 1.643 -0.083 0.023 SG 00C 6 00C OD2 OD2 O 0 1 N N N -19.104 -0.737 2.271 1.943 1.306 -0.010 OD2 00C 7 00C O3 O3 O 0 1 N N N -17.353 -0.776 4.117 1.905 -0.861 1.183 O3 00C 8 00C O4 O4 O 0 1 N Y N -20.744 -5.381 3.067 -2.936 -1.399 0.232 O4 00C 9 00C OD1 OD1 O 0 1 N N N -16.655 -0.778 1.708 2.544 -0.687 -1.044 OD1 00C 10 00C HN HN H 0 1 N N N -19.253 -3.729 0.040 -0.007 1.910 0.828 HN 00C 11 00C HNA HNA H 0 1 N N N -17.951 -2.914 0.596 -1.085 2.058 -0.430 HNA 00C 12 00C HA HA H 0 1 N N N -20.073 -2.985 2.002 -0.860 -0.238 1.406 HA 00C 13 00C HB HB H 0 1 N N N -18.787 -3.013 4.125 -0.200 -1.458 -0.689 HB 00C 14 00C HBA HBA H 0 1 N N N -17.322 -3.547 3.164 -0.172 0.101 -1.547 HBA 00C 15 00C H6 H6 H 0 1 N Y N -20.755 -6.301 3.303 -3.837 -1.582 -0.069 H6 00C 16 00C HOD1 HOD1 H 0 0 N N N -17.042 -0.691 0.845 3.489 -0.601 -0.857 HOD1 00C 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 00C N CA SING N N 1 00C CA C SING N N 2 00C CA CB SING N N 3 00C C O4 SING N N 4 00C O C DOUB N N 5 00C SG CB SING N N 6 00C SG O3 DOUB N N 7 00C SG OD1 SING N N 8 00C OD2 SG DOUB N N 9 00C N HN SING N N 10 00C N HNA SING N N 11 00C CA HA SING N N 12 00C CB HB SING N N 13 00C CB HBA SING N N 14 00C O4 H6 SING N N 15 00C OD1 HOD1 SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 00C SMILES ACDLabs 10.04 O=C(O)C(N)CS(=O)(=O)O 00C InChI InChI 1.02b InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m1/s1/f/h5,7H 00C InChIKey InChI 1.02b XVOYSCVBGLVSOL-RVONBLNBDU 00C SMILES_CANONICAL CACTVS 3.341 N[C@H](C[S](O)(=O)=O)C(O)=O 00C SMILES CACTVS 3.341 N[CH](C[S](O)(=O)=O)C(O)=O 00C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H](C(=O)O)N)S(=O)(=O)O 00C SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)O)N)S(=O)(=O)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 00C "SYSTEMATIC NAME" ACDLabs 10.04 3-sulfo-D-alanine 00C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-sulfo-propanoic acid" # data_00G # _chem_comp.id 00G _chem_comp.name 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _chem_comp.pdbx_modified_date 2009-07-31 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 226.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 00G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3FUJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 00G C17 C17 C 0 1 Y N N -31.055 -2.913 -0.453 -4.467 0.083 1.108 C17 00G 1 00G C16 C16 C 0 1 Y N N -32.466 -3.369 -0.069 -5.521 0.822 0.703 C16 00G 2 00G C15 C15 C 0 1 Y N N -33.464 -2.703 -1.007 -5.518 0.824 -0.706 C15 00G 3 00G C14 C14 C 0 1 Y N N -32.680 -1.759 -1.920 -4.463 0.087 -1.109 C14 00G 4 00G N13 N13 N 0 1 Y N N -31.295 -1.929 -1.502 -3.811 -0.366 0.000 N13 00G 5 00G C12 C12 C 0 1 N N N -30.244 -1.155 -2.165 -2.610 -1.205 0.001 C12 00G 6 00G C11 C11 C 0 1 N N N -28.844 -1.333 -1.564 -1.366 -0.314 -0.000 C11 00G 7 00G O10 O10 O 0 1 N N N -28.585 -0.266 -0.636 -0.195 -1.133 0.001 O10 00G 8 00G C3 C3 C 0 1 Y N N -27.537 -0.181 0.271 1.005 -0.493 -0.000 C3 00G 9 00G C2 C2 C 0 1 Y N N -27.672 0.805 1.241 1.049 0.899 0.003 C2 00G 10 00G C4 C4 C 0 1 Y N N -26.405 -0.995 0.279 2.175 -1.225 0.001 C4 00G 11 00G C5 C5 C 0 1 Y N N -25.413 -0.802 1.272 3.405 -0.562 -0.000 C5 00G 12 00G C9 C9 C 0 1 Y N N -24.184 -1.498 1.489 4.800 -1.008 0.001 C9 00G 13 00G C8 C8 C 0 1 Y N N -23.647 -0.875 2.621 5.565 0.095 -0.001 C8 00G 14 00G N7 N7 N 0 1 Y N N -24.483 0.138 3.034 4.774 1.211 -0.002 N7 00G 15 00G C6 C6 C 0 1 Y N N -25.561 0.191 2.227 3.445 0.843 -0.002 C6 00G 16 00G C1 C1 C 0 1 Y N N -26.681 0.988 2.201 2.255 1.563 0.002 C1 00G 17 00G H17 H17 H 0 1 N N N -30.110 -3.241 -0.045 -4.189 -0.114 2.132 H17 00G 18 00G H16 H16 H 0 1 N N N -32.712 -4.049 0.733 -6.235 1.320 1.341 H16 00G 19 00G H15 H15 H 0 1 N N N -34.531 -2.867 -1.024 -6.230 1.324 -1.346 H15 00G 20 00G H14 H14 H 0 1 N N N -33.065 -1.114 -2.696 -4.181 -0.109 -2.133 H14 00G 21 00G H12 H12 H 0 1 N N N -30.202 -1.477 -3.216 -2.606 -1.833 0.892 H12 00G 22 00G H12A H12A H 0 0 N N N -30.508 -0.094 -2.040 -2.607 -1.836 -0.887 H12A 00G 23 00G H11 H11 H 0 1 N N N -28.790 -2.298 -1.039 -1.370 0.313 -0.891 H11 00G 24 00G H11A H11A H 0 0 N N N -28.093 -1.312 -2.368 -1.370 0.316 0.889 H11A 00G 25 00G H2 H2 H 0 1 N N N -28.551 1.433 1.250 0.128 1.463 0.006 H2 00G 26 00G H4 H4 H 0 1 N N N -26.285 -1.767 -0.466 2.140 -2.305 0.003 H4 00G 27 00G H9 H9 H 0 1 N N N -23.768 -2.313 0.915 5.147 -2.031 0.002 H9 00G 28 00G H8 H8 H 0 1 N N N -22.717 -1.148 3.099 6.645 0.100 -0.000 H8 00G 29 00G H1 H1 H 0 1 N N N -26.794 1.769 2.938 2.277 2.643 0.004 H1 00G 30 00G HN7 HN7 H 0 1 N N N -24.316 0.742 3.813 5.100 2.125 -0.004 HN7 00G 31 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 00G N13 C17 SING Y N 1 00G C17 C16 DOUB N N 2 00G C17 H17 SING N N 3 00G C15 C16 SING Y N 4 00G C16 H16 SING N N 5 00G C14 C15 DOUB Y N 6 00G C15 H15 SING Y N 7 00G C14 N13 SING N N 8 00G C14 H14 SING Y N 9 00G C12 N13 SING N N 10 00G C12 C11 SING N N 11 00G C12 H12 SING N N 12 00G C12 H12A SING N N 13 00G C11 O10 SING N N 14 00G C11 H11 SING N N 15 00G C11 H11A SING N N 16 00G O10 C3 SING N N 17 00G C3 C4 DOUB Y N 18 00G C3 C2 SING Y N 19 00G C2 C1 DOUB Y N 20 00G C2 H2 SING N N 21 00G C4 C5 SING Y N 22 00G C4 H4 SING N N 23 00G C5 C9 SING Y N 24 00G C5 C6 DOUB Y N 25 00G C9 C8 DOUB Y N 26 00G C9 H9 SING N N 27 00G C8 N7 SING Y N 28 00G C8 H8 SING N N 29 00G C6 N7 SING N N 30 00G C1 C6 SING Y N 31 00G C1 H1 SING Y N 32 00G N7 HN7 SING N N 33 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 00G SMILES ACDLabs 10.04 O(c1cc2c(cc1)ncc2)CCn3cccc3 00G InChI InChI 1.02b InChI=1/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2 00G InChIKey InChI 1.02b NSZDJRLPCLOQAM-UHFFFAOYAT 00G SMILES_CANONICAL CACTVS 3.341 C(Cn1cccc1)Oc2ccc3[nH]ccc3c2 00G SMILES CACTVS 3.341 C(Cn1cccc1)Oc2ccc3[nH]ccc3c2 00G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccn(c1)CCOc2ccc3c(c2)cc[nH]3 00G SMILES "OpenEye OEToolkits" 1.5.0 c1ccn(c1)CCOc2ccc3c(c2)cc[nH]3 # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 00G "SYSTEMATIC NAME" ACDLabs 10.04 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole 00G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(2-pyrrol-1-ylethoxy)-1H-indole # data_012 # _chem_comp.id 012 _chem_comp.name (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H39 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxylic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino)-2-hydroxy-propyl]-amide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-17 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 545.672 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 012 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3CKP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 012 C C C 0 1 N N N 30.098 7.404 10.486 -2.003 -1.433 -0.696 C 012 1 012 O O O 0 1 N N N 31.233 7.878 10.579 -2.337 -1.531 0.466 O 012 2 012 N N N 0 1 N N N 29.760 6.117 10.135 -0.696 -1.370 -1.019 N 012 3 012 CA CA C 0 1 N N S 30.717 5.053 9.801 0.322 -1.420 0.034 CA 012 4 012 CB CB C 0 1 N N N 30.775 4.059 10.990 0.628 -2.879 0.378 CB 012 5 012 CG CG C 0 1 Y N N 31.135 4.758 12.288 -0.596 -3.521 0.977 CG 012 6 012 CD1 CD1 C 0 1 Y N N 30.178 4.886 13.329 -1.517 -4.149 0.159 CD1 012 7 012 CD2 CD2 C 0 1 Y N N 32.421 5.311 12.487 -0.796 -3.488 2.344 CD2 012 8 012 CE1 CE1 C 0 1 Y N N 30.509 5.551 14.536 -2.641 -4.739 0.708 CE1 012 9 012 CE2 CE2 C 0 1 Y N N 32.748 5.977 13.693 -1.919 -4.077 2.893 CE2 012 10 012 CZ CZ C 0 1 Y N N 31.790 6.098 14.719 -2.843 -4.701 2.075 CZ 012 11 012 C1 C1 C 0 1 N N R 30.298 4.365 8.491 1.598 -0.733 -0.457 C1 012 12 012 OG OG O 0 1 N N N 31.234 3.352 8.192 2.147 -1.473 -1.550 OG 012 13 012 C2 C2 C 0 1 N N N 30.244 5.362 7.347 2.616 -0.674 0.682 C2 012 14 012 N2 N2 N 0 1 N N N 30.310 4.708 6.021 3.794 0.090 0.248 N2 012 15 012 C20 C20 C 0 1 N N N 30.752 5.576 4.897 4.796 0.167 1.319 C20 012 16 012 C21 C21 C 0 1 Y N N 32.179 6.031 5.080 5.986 0.956 0.838 C21 012 17 012 C22 C22 C 0 1 Y N N 32.488 7.387 5.374 6.025 2.326 1.019 C22 012 18 012 C23 C23 C 0 1 Y N N 33.831 7.788 5.559 7.115 3.054 0.579 C23 012 19 012 C24 C24 C 0 1 Y N N 34.871 6.838 5.452 8.170 2.414 -0.042 C24 012 20 012 C25 C25 C 0 1 Y N N 34.582 5.465 5.154 8.134 1.038 -0.225 C25 012 21 012 C26 C26 C 0 1 Y N N 33.227 5.089 4.973 7.039 0.309 0.222 C26 012 22 012 N27 N27 N 0 1 N N N 35.607 4.511 5.046 9.198 0.387 -0.854 N27 012 23 012 C28 C28 C 0 1 N N N 36.977 4.831 5.471 10.354 1.157 -1.321 C28 012 24 012 C29 C29 C 0 1 N N N 35.343 3.169 4.506 9.159 -1.065 -1.046 C29 012 25 012 C30 C30 C 0 1 N N S 28.885 8.245 10.802 -3.050 -1.388 -1.779 C30 012 26 012 N31 N31 N 0 1 N N N 27.672 7.694 10.223 -4.332 -1.908 -1.280 N31 012 27 012 C32 C32 C 0 1 N N N 26.735 8.176 11.140 -5.256 -0.942 -1.350 C32 012 28 012 O33 O33 O 0 1 N N N 25.547 8.070 10.906 -6.410 -1.101 -1.000 O33 012 29 012 N34 N34 N 0 1 N N N 27.233 8.789 12.317 -4.795 0.216 -1.840 N34 012 30 012 C35 C35 C 0 1 N N N 28.607 8.331 12.294 -3.368 0.070 -2.163 C35 012 31 012 C36 C36 C 0 1 N N N 26.444 8.553 13.567 -5.587 1.435 -2.025 C36 012 32 012 C41 C41 C 0 1 Y N N 26.570 7.233 14.298 -5.518 2.274 -0.775 C41 012 33 012 C42 C42 C 0 1 Y N N 26.001 6.055 13.761 -4.521 3.219 -0.633 C42 012 34 012 C43 C43 C 0 1 Y N N 26.097 4.819 14.429 -4.458 3.991 0.518 C43 012 35 012 C44 C44 C 0 1 Y N N 26.784 4.761 15.676 -5.396 3.811 1.523 C44 012 36 012 C45 C45 C 0 1 Y N N 27.358 5.931 16.231 -6.391 2.864 1.377 C45 012 37 012 C46 C46 C 0 1 Y N N 27.251 7.162 15.546 -6.455 2.100 0.226 C46 012 38 012 O47 O47 O 0 1 N N N 25.491 3.704 13.825 -3.478 4.922 0.660 O47 012 39 012 C48 C48 C 0 1 N N N 26.393 2.788 13.240 -3.474 5.681 1.872 C48 012 40 012 HN HN H 0 1 N N N 28.787 5.888 10.105 -0.429 -1.291 -1.948 HN 012 41 012 HA HA H 0 1 N N N 31.723 5.467 9.640 -0.048 -0.907 0.922 HA 012 42 012 HB HB H 0 1 N N N 29.788 3.587 11.105 0.913 -3.414 -0.528 HB 012 43 012 HBA HBA H 0 1 N N N 31.552 3.310 10.775 1.447 -2.918 1.096 HBA 012 44 012 HD1 HD1 H 0 1 N N N 29.189 4.473 13.200 -1.359 -4.179 -0.909 HD1 012 45 012 HD2 HD2 H 0 1 N N N 33.164 5.224 11.708 -0.074 -3.001 2.984 HD2 012 46 012 HE1 HE1 H 0 1 N N N 29.772 5.638 15.320 -3.360 -5.229 0.069 HE1 012 47 012 HE2 HE2 H 0 1 N N N 33.735 6.394 13.827 -2.075 -4.051 3.962 HE2 012 48 012 HZ HZ H 0 1 N N N 32.038 6.607 15.639 -3.721 -5.161 2.504 HZ 012 49 012 H1 H1 H 0 1 N N N 29.294 3.934 8.618 1.362 0.279 -0.786 H1 012 50 012 HOG HOG H 0 1 N N N 31.444 3.378 7.266 2.380 -2.385 -1.329 HOG 012 51 012 H2 H2 H 0 1 N N N 29.297 5.918 7.414 2.166 -0.188 1.548 H2 012 52 012 H2A H2A H 0 1 N N N 31.117 6.025 7.438 2.919 -1.686 0.951 H2A 012 53 012 HN2 HN2 H 0 1 N N N 30.961 3.952 6.091 4.191 -0.305 -0.591 HN2 012 54 012 H20 H20 H 0 1 N N N 30.679 5.007 3.959 4.361 0.660 2.189 H20 012 55 012 H20A H20A H 0 0 N N N 30.105 6.465 4.870 5.114 -0.839 1.593 H20A 012 56 012 H22 H22 H 0 1 N N N 31.694 8.114 5.456 5.201 2.829 1.504 H22 012 57 012 H23 H23 H 0 1 N N N 34.062 8.819 5.782 7.142 4.124 0.721 H23 012 58 012 H24 H24 H 0 1 N N N 35.895 7.149 5.596 9.021 2.984 -0.386 H24 012 59 012 H26 H26 H 0 1 N N N 32.990 4.059 4.748 7.010 -0.762 0.085 H26 012 60 012 H28 H28 H 0 1 N N N 37.627 4.911 4.587 11.097 1.215 -0.525 H28 012 61 012 H28A H28A H 0 0 N N N 36.978 5.787 6.014 10.790 0.666 -2.191 H28A 012 62 012 H28B H28B H 0 0 N N N 37.352 4.034 6.130 10.035 2.163 -1.593 H28B 012 63 012 H29 H29 H 0 1 N N N 35.277 3.221 3.409 8.294 -1.327 -1.654 H29 012 64 012 H29A H29A H 0 0 N N N 36.161 2.491 4.792 10.069 -1.389 -1.549 H29A 012 65 012 H29B H29B H 0 0 N N N 34.393 2.791 4.913 9.084 -1.558 -0.076 H29B 012 66 012 H30 H30 H 0 1 N N N 29.126 9.233 10.383 -2.721 -1.953 -2.651 H30 012 67 012 HN31 HN31 H 0 0 N N N 27.545 7.133 9.405 -4.483 -2.809 -0.953 HN31 012 68 012 H35 H35 H 0 1 N N N 28.727 7.358 12.793 -2.769 0.762 -1.571 H35 012 69 012 H35A H35A H 0 0 N N N 29.301 8.991 12.835 -3.198 0.231 -3.228 H35A 012 70 012 H36 H36 H 0 1 N N N 26.760 9.329 14.280 -5.189 2.003 -2.866 H36 012 71 012 H36A H36A H 0 0 N N N 25.399 8.563 13.223 -6.624 1.167 -2.226 H36A 012 72 012 H42 H42 H 0 1 N N N 25.480 6.104 12.816 -3.791 3.357 -1.417 H42 012 73 012 H44 H44 H 0 1 N N N 26.867 3.821 16.200 -5.349 4.411 2.421 H44 012 74 012 H45 H45 H 0 1 N N N 27.877 5.882 17.177 -7.122 2.724 2.159 H45 012 75 012 H46 H46 H 0 1 N N N 27.688 8.053 15.971 -7.236 1.363 0.112 H46 012 76 012 H48 H48 H 0 1 N N N 26.627 3.108 12.214 -4.413 6.227 1.961 H48 012 77 012 H48A H48A H 0 0 N N N 27.318 2.755 13.834 -3.365 5.007 2.722 H48A 012 78 012 H48B H48B H 0 0 N N N 25.936 1.788 13.216 -2.643 6.385 1.857 H48B 012 79 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 012 C O DOUB N N 1 012 C N SING N N 2 012 C C30 SING N N 3 012 N CA SING N N 4 012 CA CB SING N N 5 012 CA C1 SING N N 6 012 CB CG SING N N 7 012 CG CD1 DOUB N N 8 012 CG CD2 SING N N 9 012 CD1 CE1 SING N N 10 012 CD2 CE2 DOUB N N 11 012 CE1 CZ DOUB Y N 12 012 CE2 CZ SING Y N 13 012 C1 OG SING Y N 14 012 C1 C2 SING N N 15 012 C2 N2 SING Y N 16 012 N2 C20 SING N N 17 012 C20 C21 SING Y N 18 012 C21 C22 DOUB N N 19 012 C21 C26 SING Y N 20 012 C22 C23 SING N N 21 012 C23 C24 DOUB N N 22 012 C24 C25 SING N N 23 012 C25 C26 DOUB N N 24 012 C25 N27 SING N N 25 012 N27 C28 SING N N 26 012 N27 C29 SING N N 27 012 C30 N31 SING N N 28 012 C30 C35 SING N N 29 012 N31 C32 SING N N 30 012 C32 O33 DOUB N N 31 012 C32 N34 SING N N 32 012 N34 C35 SING N N 33 012 N34 C36 SING N N 34 012 C36 C41 SING Y N 35 012 C41 C42 DOUB Y N 36 012 C41 C46 SING Y N 37 012 C42 C43 SING N N 38 012 C43 C44 DOUB Y N 39 012 C43 O47 SING N N 40 012 C44 C45 SING Y N 41 012 C45 C46 DOUB N N 42 012 O47 C48 SING Y N 43 012 N HN SING N N 44 012 CA HA SING N N 45 012 CB HB SING N N 46 012 CB HBA SING N N 47 012 CD1 HD1 SING N N 48 012 CD2 HD2 SING N N 49 012 CE1 HE1 SING N N 50 012 CE2 HE2 SING N N 51 012 CZ HZ SING N N 52 012 C1 H1 SING N N 53 012 OG HOG SING N N 54 012 C2 H2 SING N N 55 012 C2 H2A SING N N 56 012 N2 HN2 SING N N 57 012 C20 H20 SING N N 58 012 C20 H20A SING N N 59 012 C22 H22 SING N N 60 012 C23 H23 SING N N 61 012 C24 H24 SING N N 62 012 C26 H26 SING N N 63 012 C28 H28 SING N N 64 012 C28 H28A SING N N 65 012 C28 H28B SING N N 66 012 C29 H29 SING N N 67 012 C29 H29A SING Y N 68 012 C29 H29B SING Y N 69 012 C30 H30 SING Y N 70 012 N31 HN31 SING N N 71 012 C35 H35 SING Y N 72 012 C35 H35A SING N N 73 012 C36 H36 SING Y N 74 012 C36 H36A SING N N 75 012 C42 H42 SING Y N 76 012 C44 H44 SING N N 77 012 C45 H45 SING N N 78 012 C46 H46 SING N N 79 012 C48 H48 SING N N 80 012 C48 H48A SING N N 81 012 C48 H48B SING N N 82 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 012 SMILES ACDLabs 10.04 O=C3NC(C(=O)NC(Cc1ccccc1)C(O)CNCc2cccc(N(C)C)c2)CN3Cc4cc(OC)ccc4 012 SMILES_CANONICAL CACTVS 3.341 COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)N(C)C)c1 012 SMILES CACTVS 3.341 COc1cccc(CN2C[CH](NC2=O)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)N(C)C)c1 012 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)N3)Cc4cccc(c4)OC)O 012 SMILES "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)N3)Cc4cccc(c4)OC)O 012 InChI InChI 1.02b InChI=1/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1/f/h33-34H 012 InChIKey InChI 1.02b MCBWJRZWLSXSBN-WSIMBGEIDR # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 012 "SYSTEMATIC NAME" ACDLabs 10.04 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide 012 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-N-[(2S,3R)-4-[(3-dimethylaminophenyl)methylamino]-3-hydroxy-1-phenyl-butan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxo-imidazolidine-4-carboxamide # data_017 # _chem_comp.id 017 _chem_comp.name (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "TMC114; UIC-94017" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-27 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 547.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 017 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 017 N1 N1 N 0 1 N N N 21.091 28.735 14.067 -2.427 -0.346 -8.620 N1 017 1 017 C2 C2 C 0 1 Y N N 20.540 27.566 14.519 -1.619 -0.037 -7.524 C2 017 2 017 C3 C3 C 0 1 Y N N 19.188 27.333 14.210 -2.191 0.418 -6.343 C3 017 3 017 C4 C4 C 0 1 Y N N 18.626 26.160 14.675 -1.388 0.724 -5.262 C4 017 4 017 C5 C5 C 0 1 Y N N 19.384 25.216 15.345 -0.017 0.575 -5.353 C5 017 5 017 C6 C6 C 0 1 Y N N 20.711 25.423 15.721 0.556 0.127 -6.529 C6 017 6 017 C7 C7 C 0 1 Y N N 21.263 26.646 15.292 -0.240 -0.185 -7.612 C7 017 7 017 S8 S8 S 0 1 N N N 18.450 23.799 15.993 1.003 0.966 -3.971 S8 017 8 017 O9 O9 O 0 1 N N N 17.257 23.466 15.069 0.244 1.864 -3.172 O9 017 9 017 O10 O10 O 0 1 N N N 19.481 22.638 16.240 2.293 1.230 -4.505 O10 017 10 017 N11 N11 N 0 1 N N N 17.794 24.157 17.584 1.163 -0.412 -3.068 N11 017 11 017 C12 C12 C 0 1 N N N 18.783 24.426 18.632 2.263 -1.341 -3.338 C12 017 12 017 C13 C13 C 0 1 N N N 18.400 23.856 20.006 3.134 -1.477 -2.088 C13 017 13 017 C14 C14 C 0 1 N N N 18.368 22.352 19.893 4.283 -2.447 -2.370 C14 017 14 017 C15 C15 C 0 1 N N N 19.503 24.335 20.920 3.703 -0.108 -1.711 C15 017 15 017 C16 C16 C 0 1 N N N 16.505 24.894 17.564 0.204 -0.703 -1.999 C16 017 16 017 C17 C17 C 0 1 N N R 15.394 23.964 18.158 0.702 -0.093 -0.687 C17 017 17 017 O18 O18 O 0 1 N N N 14.232 24.764 18.409 0.831 1.321 -0.839 O18 017 18 017 C19 C19 C 0 1 N N S 15.013 22.828 17.177 -0.298 -0.397 0.428 C19 017 19 017 N20 N20 N 0 1 N N N 14.132 21.941 17.887 0.177 0.186 1.684 N20 017 20 017 C21 C21 C 0 1 N N N 14.488 20.675 18.223 -0.135 -0.394 2.859 C21 017 21 017 O22 O22 O 0 1 N N N 15.587 20.086 17.955 -0.812 -1.403 2.877 O22 017 22 017 O23 O23 O 0 1 N N N 13.421 20.066 18.952 0.303 0.142 4.014 O23 017 23 017 C24 C24 C 0 1 N N R 13.505 18.602 19.102 -0.034 -0.483 5.280 C24 017 24 017 C25 C25 C 0 1 N N N 12.839 18.351 20.485 1.073 -1.464 5.704 C25 017 25 017 O26 O26 O 0 1 N N N 11.412 18.470 20.284 1.656 -0.957 6.912 O26 017 26 017 C27 C27 C 0 1 N N R 11.220 17.978 18.968 0.668 -0.145 7.574 C27 017 27 017 O28 O28 O 0 1 N N N 10.297 18.806 18.291 1.337 0.895 8.301 O28 017 28 017 C29 C29 C 0 1 N N N 11.042 19.444 17.241 1.542 2.036 7.463 C29 017 29 017 C30 C30 C 0 1 N N N 12.131 18.432 16.818 0.935 1.717 6.081 C30 017 30 017 C31 C31 C 0 1 N N S 12.470 17.887 18.213 -0.080 0.570 6.405 C31 017 31 017 C32 C32 C 0 1 N N N 14.294 23.285 15.896 -1.659 0.203 0.070 C32 017 32 017 C33 C33 C 0 1 Y N N 12.549 21.750 14.881 -2.793 0.784 2.225 C33 017 33 017 C34 C34 C 0 1 Y N N 12.148 20.661 14.069 -3.697 0.509 3.233 C34 017 34 017 C35 C35 C 0 1 Y N N 13.119 19.933 13.391 -4.455 -0.646 3.187 C35 017 35 017 C36 C36 C 0 1 Y N N 14.471 20.240 13.517 -4.308 -1.526 2.131 C36 017 36 017 C37 C37 C 0 1 Y N N 14.860 21.326 14.314 -3.406 -1.249 1.120 C37 017 37 017 C38 C38 C 0 1 Y N N 13.902 22.114 14.968 -2.645 -0.096 1.170 C38 017 38 017 H11 1H1 H 0 1 N N N 21.928 28.931 14.259 -2.026 -0.665 -9.444 H11 017 39 017 H12 2H1 H 0 1 N N N 20.610 29.291 13.584 -3.390 -0.243 -8.557 H12 017 40 017 H3 H3 H 0 1 N N N 18.682 27.956 13.702 -3.262 0.534 -6.271 H3 017 41 017 H4 H4 H 0 1 N N N 17.701 25.998 14.533 -1.833 1.078 -4.343 H4 017 42 017 H6 H6 H 0 1 N N N 21.205 24.788 16.227 1.628 0.013 -6.597 H6 017 43 017 H7 H7 H 0 1 N N N 22.157 26.855 15.535 0.207 -0.540 -8.529 H7 017 44 017 H121 1H12 H 0 0 N N N 18.902 25.406 18.715 1.857 -2.316 -3.607 H121 017 45 017 H122 2H12 H 0 0 N N N 19.652 24.040 18.357 2.867 -0.959 -4.161 H122 017 46 017 H13 H13 H 0 1 N N N 17.513 24.210 20.303 2.530 -1.859 -1.264 H13 017 47 017 H141 1H14 H 0 0 N N N 17.660 22.086 19.270 4.903 -2.545 -1.479 H141 017 48 017 H142 2H14 H 0 0 N N N 18.190 21.962 20.775 3.877 -3.423 -2.639 H142 017 49 017 H143 3H14 H 0 0 N N N 19.232 22.031 19.562 4.887 -2.066 -3.193 H143 017 50 017 H151 1H15 H 0 0 N N N 19.488 25.314 20.965 4.307 0.272 -2.534 H151 017 51 017 H152 2H15 H 0 0 N N N 20.369 24.038 20.570 2.885 0.582 -1.509 H152 017 52 017 H153 3H15 H 0 0 N N N 19.368 23.965 21.817 4.324 -0.206 -0.820 H153 017 53 017 H161 1H16 H 0 0 N N N 16.273 25.147 16.635 0.106 -1.783 -1.883 H161 017 54 017 H162 2H16 H 0 0 N N N 16.579 25.721 18.103 -0.764 -0.275 -2.254 H162 017 55 017 H17 H17 H 0 1 N N N 15.717 23.568 19.018 1.671 -0.521 -0.432 H17 017 56 017 H18 H18 H 0 1 N N N 13.558 24.200 18.769 -0.046 1.659 -1.063 H18 017 57 017 H19 H19 H 0 1 N N N 15.841 22.328 16.923 -0.397 -1.477 0.544 H19 017 58 017 H20 H20 H 0 1 N N N 13.331 22.230 18.111 0.718 0.991 1.670 H20 017 59 017 H24 H24 H 0 1 N N N 14.433 18.236 19.023 -0.990 -1.000 5.204 H24 017 60 017 H251 1H25 H 0 0 N N N 13.067 17.448 20.819 1.832 -1.526 4.924 H251 017 61 017 H252 2H25 H 0 0 N N N 13.152 19.020 21.145 0.644 -2.450 5.886 H252 017 62 017 H27 H27 H 0 1 N N N 10.827 17.060 19.033 -0.001 -0.731 8.204 H27 017 63 017 H291 1H29 H 0 0 N N N 11.455 20.283 17.568 2.609 2.233 7.362 H291 017 64 017 H292 2H29 H 0 0 N N N 10.451 19.659 16.476 1.044 2.905 7.894 H292 017 65 017 H301 1H30 H 0 0 N N N 11.775 17.729 16.219 1.705 1.368 5.392 H301 017 66 017 H302 2H30 H 0 0 N N N 12.907 18.875 16.392 0.418 2.586 5.676 H302 017 67 017 H31 H31 H 0 1 N N N 12.727 16.924 18.129 -1.080 0.924 6.655 H31 017 68 017 H321 1H32 H 0 0 N N N 14.884 23.905 15.400 -2.014 -0.231 -0.863 H321 017 69 017 H322 2H32 H 0 0 N N N 13.476 23.783 16.148 -1.561 1.282 -0.044 H322 017 70 017 H33 H33 H 0 1 N N N 11.898 22.238 15.371 -2.201 1.687 2.261 H33 017 71 017 H34 H34 H 0 1 N N N 11.230 20.432 13.989 -3.812 1.197 4.058 H34 017 72 017 H35 H35 H 0 1 N N N 12.855 19.212 12.831 -5.161 -0.861 3.975 H35 017 73 017 H36 H36 H 0 1 N N N 15.125 19.718 13.067 -4.899 -2.429 2.095 H36 017 74 017 H37 H37 H 0 1 N N N 15.783 21.530 14.412 -3.292 -1.937 0.296 H37 017 75 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 017 N1 C2 SING N N 1 017 N1 H11 SING N N 2 017 N1 H12 SING N N 3 017 C2 C3 DOUB Y N 4 017 C2 C7 SING Y N 5 017 C3 C4 SING Y N 6 017 C3 H3 SING N N 7 017 C4 C5 DOUB Y N 8 017 C4 H4 SING N N 9 017 C5 C6 SING Y N 10 017 C5 S8 SING N N 11 017 C6 C7 DOUB Y N 12 017 C6 H6 SING N N 13 017 C7 H7 SING N N 14 017 S8 O9 DOUB N N 15 017 S8 O10 DOUB N N 16 017 S8 N11 SING N N 17 017 N11 C12 SING N N 18 017 N11 C16 SING N N 19 017 C12 C13 SING N N 20 017 C12 H121 SING N N 21 017 C12 H122 SING N N 22 017 C13 C14 SING N N 23 017 C13 C15 SING N N 24 017 C13 H13 SING N N 25 017 C14 H141 SING N N 26 017 C14 H142 SING N N 27 017 C14 H143 SING N N 28 017 C15 H151 SING N N 29 017 C15 H152 SING N N 30 017 C15 H153 SING N N 31 017 C16 C17 SING N N 32 017 C16 H161 SING N N 33 017 C16 H162 SING N N 34 017 C17 O18 SING N N 35 017 C17 C19 SING N N 36 017 C17 H17 SING N N 37 017 O18 H18 SING N N 38 017 C19 N20 SING N N 39 017 C19 C32 SING N N 40 017 C19 H19 SING N N 41 017 N20 C21 SING N N 42 017 N20 H20 SING N N 43 017 C21 O22 DOUB N N 44 017 C21 O23 SING N N 45 017 O23 C24 SING N N 46 017 C24 C25 SING N N 47 017 C24 C31 SING N N 48 017 C24 H24 SING N N 49 017 C25 O26 SING N N 50 017 C25 H251 SING N N 51 017 C25 H252 SING N N 52 017 O26 C27 SING N N 53 017 C27 O28 SING N N 54 017 C27 C31 SING N N 55 017 C27 H27 SING N N 56 017 O28 C29 SING N N 57 017 C29 C30 SING N N 58 017 C29 H291 SING N N 59 017 C29 H292 SING N N 60 017 C30 C31 SING N N 61 017 C30 H301 SING N N 62 017 C30 H302 SING N N 63 017 C31 H31 SING N N 64 017 C32 C38 SING N N 65 017 C32 H321 SING N N 66 017 C32 H322 SING N N 67 017 C33 C34 DOUB Y N 68 017 C33 C38 SING Y N 69 017 C33 H33 SING N N 70 017 C34 C35 SING Y N 71 017 C34 H34 SING N N 72 017 C35 C36 DOUB Y N 73 017 C35 H35 SING N N 74 017 C36 C37 SING Y N 75 017 C36 H36 SING N N 76 017 C37 C38 DOUB Y N 77 017 C37 H37 SING N N 78 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 017 SMILES ACDLabs 10.04 O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4 017 SMILES_CANONICAL CACTVS 3.341 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4 017 SMILES CACTVS 3.341 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4 017 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N 017 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N 017 InChI InChI 1.02b InChI=1/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1/f/h29H 017 InChIKey InChI 1.02b CJBJHOAVZSMMDJ-QSHSPGAWDK # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 017 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate" 017 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate" # data_01A # _chem_comp.id 01A _chem_comp.name "4-Chlorophenacyl-coenzyme A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H41 Cl N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-28 _chem_comp.pdbx_modified_date 2008-11-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 920.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 01A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3CW9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 01A O7A O7A O 0 1 N N N 22.959 40.748 78.470 -10.721 -3.470 -0.007 O7A 01A 1 01A P3A P3A P 0 1 N N N 22.353 39.727 77.540 -9.517 -3.052 0.976 P3A 01A 2 01A O9A O9A O 0 1 N N N 20.877 39.901 77.275 -9.789 -1.577 1.560 O9A 01A 3 01A O8A O8A O 0 1 N N N 23.159 39.498 76.276 -9.435 -4.018 2.094 O8A 01A 4 01A "O3A'" O3A* O 0 0 N N N 22.476 38.353 78.387 -8.130 -3.058 0.159 "O3A'" 01A 5 01A "C3A'" C3A* C 0 0 N N S 21.939 37.113 77.922 -6.861 -2.831 0.776 "C3A'" 01A 6 01A "C2A'" C2A* C 0 0 N N R 22.972 36.253 77.212 -5.892 -3.998 0.468 "C2A'" 01A 7 01A "O2A'" O2A* O 0 0 N N N 23.983 37.015 76.540 -6.611 -5.169 0.077 "O2A'" 01A 8 01A "C1A'" C1A* C 0 0 N N R 23.552 35.399 78.327 -5.070 -3.432 -0.719 "C1A'" 01A 9 01A N9A N9A N 0 1 Y N N 24.020 34.080 77.833 -3.762 -4.086 -0.799 N9A 01A 10 01A C4A C4A C 0 1 Y N N 25.161 33.498 78.211 -3.484 -5.273 -1.429 C4A 01A 11 01A C5A C5A C 0 1 Y N N 25.254 32.290 77.541 -2.110 -5.498 -1.243 C5A 01A 12 01A C6A C6A C 0 1 Y N N 26.372 31.487 77.772 -1.548 -6.662 -1.793 C6A 01A 13 01A N6A N6A N 0 1 N N N 26.515 30.295 77.144 -0.200 -6.938 -1.642 N6A 01A 14 01A N1A N1A N 0 1 Y N N 27.324 31.914 78.638 -2.341 -7.493 -2.462 N1A 01A 15 01A C2A C2A C 0 1 Y N N 27.207 33.094 79.271 -3.628 -7.238 -2.611 C2A 01A 16 01A N3A N3A N 0 1 Y N N 26.145 33.880 79.065 -4.198 -6.161 -2.113 N3A 01A 17 01A N7A N7A N 0 1 Y N N 24.152 32.165 76.764 -1.628 -4.456 -0.522 N7A 01A 18 01A C8A C8A C 0 1 Y N N 23.401 33.267 76.954 -2.595 -3.623 -0.266 C8A 01A 19 01A "O4A'" O4A* O 0 0 N N N 22.505 35.249 79.302 -4.921 -2.034 -0.389 "O4A'" 01A 20 01A "C4A'" C4A* C 0 0 N N R 21.516 36.273 79.120 -6.175 -1.597 0.161 "C4A'" 01A 21 01A "C5A'" C5A* C 0 0 N N N 20.137 35.639 78.916 -5.929 -0.544 1.243 "C5A'" 01A 22 01A "O5A'" O5A* O 0 0 N N N 19.938 35.253 77.552 -5.400 0.641 0.645 "O5A'" 01A 23 01A P1A P1A P 0 1 N N S 19.054 33.961 77.187 -5.023 1.958 1.491 P1A 01A 24 01A O1A O1A O 0 1 N N N 19.190 33.689 75.709 -4.077 1.596 2.570 O1A 01A 25 01A O2A O2A O 0 1 N N N 17.679 34.179 77.785 -6.359 2.583 2.135 O2A 01A 26 01A O3A O3A O 0 1 N N N 19.829 32.785 77.985 -4.337 3.042 0.518 O3A 01A 27 01A P2A P2A P 0 1 N N R 19.084 31.501 78.629 -3.397 4.326 0.762 P2A 01A 28 01A O4A O4A O 0 1 N N N 18.191 30.915 77.569 -2.337 3.985 1.736 O4A 01A 29 01A O5A O5A O 0 1 N N N 18.524 31.874 79.977 -4.285 5.539 1.339 O5A 01A 30 01A O6A O6A O 0 1 N N N 20.306 30.498 78.925 -2.723 4.770 -0.632 O6A 01A 31 01A CCP CCP C 0 1 N N N 21.238 30.152 77.907 -1.754 5.816 -0.729 CCP 01A 32 01A CBP CBP C 0 1 N N N 21.268 28.642 77.667 -1.323 5.977 -2.188 CBP 01A 33 01A CDP CDP C 0 1 N N N 19.865 28.172 77.276 -0.712 4.667 -2.688 CDP 01A 34 01A CEP CEP C 0 1 N N N 21.713 27.907 78.931 -2.542 6.330 -3.043 CEP 01A 35 01A CAP CAP C 0 1 N N R 22.274 28.426 76.530 -0.286 7.097 -2.293 CAP 01A 36 01A OAP OAP O 0 1 N N N 23.581 28.801 76.984 -0.894 8.344 -1.952 OAP 01A 37 01A C9P C9P C 0 1 N N N 22.264 27.022 75.961 0.852 6.817 -1.345 C9P 01A 38 01A O9P O9P O 0 1 N N N 21.209 26.610 75.264 0.996 7.499 -0.352 O9P 01A 39 01A N8P N8P N 0 1 N N N 23.258 26.249 76.126 1.710 5.810 -1.600 N8P 01A 40 01A C7P C7P C 0 1 N N N 23.363 24.881 75.617 2.752 5.471 -0.628 C7P 01A 41 01A C6P C6P C 0 1 N N N 24.558 24.834 74.664 3.583 4.300 -1.158 C6P 01A 42 01A C5P C5P C 0 1 N N N 24.703 23.418 74.133 4.655 3.951 -0.158 C5P 01A 43 01A O5P O5P O 0 1 N N N 23.795 22.946 73.474 4.745 4.577 0.877 O5P 01A 44 01A N4P N4P N 0 1 N N N 25.834 22.763 74.406 5.513 2.944 -0.414 N4P 01A 45 01A C3P C3P C 0 1 N N N 26.257 21.395 74.043 6.555 2.605 0.559 C3P 01A 46 01A C2P C2P C 0 1 N N N 26.811 21.424 72.616 7.386 1.435 0.029 C2P 01A 47 01A S1P S1P S 0 1 N N N 27.549 19.885 72.122 8.676 1.015 1.232 S1P 01A 48 01A C1 C1 C 0 1 N N N 28.691 19.769 73.326 9.540 -0.369 0.439 C1 01A 49 01A C C C 0 1 N N N 29.056 18.715 74.066 10.660 -0.840 1.331 C 01A 50 01A O2 O2 O 0 1 N N N 29.872 18.952 74.923 10.856 -0.295 2.396 O2 01A 51 01A "C1'" C1* C 0 1 Y N N 28.563 17.303 73.941 11.515 -1.959 0.908 "C1'" 01A 52 01A C6 C6 C 0 1 Y N N 28.255 16.638 75.127 12.556 -2.399 1.733 C6 01A 53 01A C5 C5 C 0 1 Y N N 27.803 15.331 75.092 13.353 -3.448 1.331 C5 01A 54 01A C2 C2 C 0 1 Y N N 28.448 16.641 72.718 11.288 -2.594 -0.318 C2 01A 55 01A C3 C3 C 0 1 Y N N 27.988 15.322 72.680 12.093 -3.642 -0.707 C3 01A 56 01A C4 C4 C 0 1 Y N N 27.670 14.678 73.878 13.126 -4.068 0.112 C4 01A 57 01A CL4A CL4A CL 0 0 N N N 27.075 12.992 73.904 14.136 -5.389 -0.386 CL4A 01A 58 01A HO7A HO7A H 0 0 N N N 23.086 40.360 79.328 -11.589 -3.488 0.419 HO7A 01A 59 01A HO9A HO9A H 0 0 N N N 20.409 39.938 78.101 -9.854 -0.891 0.882 HO9A 01A 60 01A "H3A'" H3A* H 0 0 N N N 21.117 37.377 77.240 -6.979 -2.705 1.853 "H3A'" 01A 61 01A "H2A'" H2A* H 0 0 N N N 22.521 35.661 76.402 -5.248 -4.205 1.322 "H2A'" 01A 62 01A H2AA H2AA H 0 0 N N N 23.711 37.184 75.646 -6.047 -5.927 -0.127 H2AA 01A 63 01A "H1A'" H1A* H 0 0 N N N 24.440 35.881 78.762 -5.617 -3.549 -1.655 "H1A'" 01A 64 01A HN6A HN6A H 0 0 N N N 26.550 30.441 76.155 0.368 -6.324 -1.152 HN6A 01A 65 01A HN6B HN6B H 0 0 N N N 27.362 29.858 77.447 0.176 -7.745 -2.027 HN6B 01A 66 01A H2A H2A H 0 1 N N N 27.981 33.411 79.955 -4.237 -7.940 -3.162 H2A 01A 67 01A H8A H8A H 0 1 N N N 22.453 33.467 76.477 -2.490 -2.705 0.293 H8A 01A 68 01A "H4A'" H4A* H 0 0 N N N 21.442 36.918 80.008 -6.800 -1.180 -0.629 "H4A'" 01A 69 01A "H5A'" H5A* H 0 0 N N N 20.059 34.746 79.553 -6.870 -0.310 1.743 "H5A'" 01A 70 01A H5AA H5AA H 0 0 N N N 19.370 36.381 79.183 -5.218 -0.931 1.972 H5AA 01A 71 01A HO2A HO2A H 0 0 N N N 17.748 34.225 78.731 -7.024 2.844 1.483 HO2A 01A 72 01A HO5A HO5A H 0 0 N N N 19.233 31.953 80.604 -5.001 5.817 0.751 HO5A 01A 73 01A HCP HCP H 0 1 N N N 20.946 30.654 76.973 -2.190 6.749 -0.373 HCP 01A 74 01A HCPA HCPA H 0 0 N N N 22.240 30.472 78.230 -0.886 5.564 -0.120 HCPA 01A 75 01A HDP HDP H 0 1 N N N 19.250 28.059 78.181 -1.477 3.891 -2.703 HDP 01A 76 01A HDPA HDPA H 0 0 N N N 19.403 28.914 76.609 -0.320 4.810 -3.695 HDPA 01A 77 01A HDPB HDPB H 0 0 N N N 19.934 27.205 76.757 0.097 4.366 -2.022 HDPB 01A 78 01A HEP HEP H 0 1 N N N 21.820 26.834 78.713 -3.048 7.196 -2.616 HEP 01A 79 01A HEPA HEPA H 0 0 N N N 22.679 28.311 79.269 -2.219 6.563 -4.058 HEPA 01A 80 01A HEPB HEPB H 0 0 N N N 20.960 28.047 79.721 -3.228 5.483 -3.066 HEPB 01A 81 01A HAP HAP H 0 1 N N N 21.968 29.070 75.692 0.095 7.145 -3.313 HAP 01A 82 01A HOAP HOAP H 0 0 N N N 24.164 28.884 76.239 -1.256 8.373 -1.056 HOAP 01A 83 01A HN8P HN8P H 0 0 N N N 24.034 26.605 76.647 1.638 5.309 -2.428 HN8P 01A 84 01A H7P H7P H 0 1 N N N 23.515 24.178 76.449 3.399 6.334 -0.472 H7P 01A 85 01A H7PA H7PA H 0 0 N N N 22.440 24.592 75.093 2.289 5.189 0.317 H7PA 01A 86 01A H6P H6P H 0 1 N N N 24.393 25.529 73.827 2.936 3.437 -1.314 H6P 01A 87 01A H6PA H6PA H 0 0 N N N 25.474 25.129 75.197 4.046 4.582 -2.104 H6PA 01A 88 01A HN4P HN4P H 0 0 N N N 26.501 23.281 74.942 5.440 2.444 -1.241 HN4P 01A 89 01A H3P H3P H 0 1 N N N 27.035 21.048 74.739 7.201 3.468 0.714 H3P 01A 90 01A H3PA H3PA H 0 0 N N N 25.401 20.707 74.102 6.092 2.323 1.504 H3PA 01A 91 01A H2P H2P H 0 1 N N N 25.981 21.645 71.928 6.739 0.571 -0.127 H2P 01A 92 01A H2PA H2PA H 0 0 N N N 27.598 22.192 72.583 7.849 1.717 -0.917 H2PA 01A 93 01A H1 H1 H 0 1 N N N 29.623 20.050 72.814 8.839 -1.188 0.273 H1 01A 94 01A H1A H1A H 0 1 N N N 28.160 20.335 74.105 9.949 -0.042 -0.517 H1A 01A 95 01A H6 H6 H 0 1 N N N 28.369 17.144 76.074 12.734 -1.917 2.683 H6 01A 96 01A H5 H5 H 0 1 N N N 27.554 14.820 76.011 14.157 -3.789 1.967 H5 01A 97 01A H2 H2 H 0 1 N N N 28.714 17.147 71.802 10.483 -2.263 -0.958 H2 01A 98 01A H3 H3 H 0 1 N N N 27.880 14.807 71.737 11.919 -4.133 -1.653 H3 01A 99 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 01A P3A O7A SING N N 1 01A O7A HO7A SING N N 2 01A O8A P3A DOUB N N 3 01A O9A P3A SING N N 4 01A P3A "O3A'" SING N N 5 01A O9A HO9A SING N N 6 01A "C3A'" "O3A'" SING N N 7 01A "C2A'" "C3A'" SING N N 8 01A "C3A'" "C4A'" SING N N 9 01A "C3A'" "H3A'" SING N N 10 01A "O2A'" "C2A'" SING N N 11 01A "C2A'" "C1A'" SING N N 12 01A "C2A'" "H2A'" SING N N 13 01A "O2A'" H2AA SING N N 14 01A N9A "C1A'" SING N N 15 01A "C1A'" "O4A'" SING N N 16 01A "C1A'" "H1A'" SING N N 17 01A C8A N9A SING Y N 18 01A N9A C4A SING Y N 19 01A C5A C4A SING Y N 20 01A C4A N3A DOUB Y N 21 01A N7A C5A SING Y N 22 01A C5A C6A DOUB N N 23 01A N6A C6A SING N N 24 01A C6A N1A SING N N 25 01A N6A HN6A SING Y N 26 01A N6A HN6B SING N N 27 01A N1A C2A DOUB Y N 28 01A N3A C2A SING Y N 29 01A C2A H2A SING Y N 30 01A N7A C8A DOUB Y N 31 01A C8A H8A SING N N 32 01A "C4A'" "O4A'" SING N N 33 01A "C5A'" "C4A'" SING N N 34 01A "C4A'" "H4A'" SING N N 35 01A "O5A'" "C5A'" SING N N 36 01A "C5A'" "H5A'" SING N N 37 01A "C5A'" H5AA SING N N 38 01A P1A "O5A'" SING N N 39 01A O1A P1A DOUB N N 40 01A P1A O2A SING N N 41 01A P1A O3A SING N N 42 01A O2A HO2A SING N N 43 01A O3A P2A SING N N 44 01A O4A P2A DOUB N N 45 01A P2A O6A SING N N 46 01A P2A O5A SING N N 47 01A O5A HO5A SING N N 48 01A CCP O6A SING N N 49 01A CBP CCP SING N N 50 01A CCP HCP SING N N 51 01A CCP HCPA SING N N 52 01A CAP CBP SING N N 53 01A CDP CBP SING N N 54 01A CBP CEP SING N N 55 01A CDP HDP SING N N 56 01A CDP HDPA SING N N 57 01A CDP HDPB SING N N 58 01A CEP HEP SING N N 59 01A CEP HEPA SING N N 60 01A CEP HEPB SING N N 61 01A C9P CAP SING N N 62 01A CAP OAP SING N N 63 01A CAP HAP SING N N 64 01A OAP HOAP SING N N 65 01A O9P C9P DOUB N N 66 01A C9P N8P SING N N 67 01A C7P N8P SING N N 68 01A N8P HN8P SING N N 69 01A C6P C7P SING N N 70 01A C7P H7P SING N N 71 01A C7P H7PA SING N N 72 01A C5P C6P SING N N 73 01A C6P H6P SING N N 74 01A C6P H6PA SING N N 75 01A O5P C5P DOUB N N 76 01A C5P N4P SING N N 77 01A C3P N4P SING N N 78 01A N4P HN4P SING N N 79 01A C2P C3P SING N N 80 01A C3P H3P SING N N 81 01A C3P H3PA SING N N 82 01A S1P C2P SING N N 83 01A C2P H2P SING N N 84 01A C2P H2PA SING N N 85 01A S1P C1 SING N N 86 01A C1 C SING N N 87 01A C1 H1 SING N N 88 01A C1 H1A SING N N 89 01A "C1'" C SING N N 90 01A C O2 DOUB N N 91 01A C2 "C1'" DOUB Y N 92 01A "C1'" C6 SING N N 93 01A C5 C6 DOUB Y N 94 01A C6 H6 SING N N 95 01A C4 C5 SING Y N 96 01A C5 H5 SING N N 97 01A C3 C2 SING Y N 98 01A C2 H2 SING Y N 99 01A C3 C4 DOUB N N 100 01A C3 H3 SING Y N 101 01A C4 CL4A SING N N 102 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 01A SMILES ACDLabs 10.04 Clc1ccc(cc1)C(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O 01A SMILES_CANONICAL CACTVS 3.341 CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc(Cl)cc4 01A SMILES CACTVS 3.341 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc(Cl)cc4 01A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc4)Cl)O 01A SMILES "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc4)Cl)O 01A InChI InChI 1.02b ;InChI=1/C29H41ClN7O17P3S/c1-29(2,24(41)27(42)33-8-7-20(39)32-9-10-58-12-18(38)16-3-5-17(30)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,19,22-24,28,40-41H,7-13H2,1-2H3,(H,32,39)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1/f/h32-33,43-44,46,48H,31H2 ; 01A InChIKey InChI 1.02b JKZHFXZXNBMAGG-XXTWLEHXDH # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 01A "SYSTEMATIC NAME" ACDLabs 10.04 ;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) ; 01A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [[(3R)-4-[[3-[2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate" # data_01G # _chem_comp.id 01G _chem_comp.name ;8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 N6 O15 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-18 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 608.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 01G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2R75 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 01G CAA CAA C 0 1 N N N -8.742 -2.910 14.407 6.592 0.354 -1.061 CAA 01G 1 01G CAC CAC C 0 1 N N N -10.133 -3.417 14.297 7.402 -0.186 -2.243 CAC 01G 2 01G OAF OAF O 0 1 N N N -11.018 -2.897 15.263 7.221 0.675 -3.371 OAF 01G 3 01G CAD CAD C 0 1 N N N -10.617 -3.266 16.587 5.858 0.810 -3.780 CAD 01G 4 01G CAB CAB C 0 1 N N N -9.158 -2.895 16.861 5.033 1.360 -2.613 CAB 01G 5 01G NAE NAE N 0 1 N N N -8.238 -3.148 15.712 5.180 0.470 -1.453 NAE 01G 6 01G C8 C8 C 0 1 Y N N -6.945 -3.057 15.902 4.406 0.905 -0.393 C8 01G 7 01G N7 N7 N 0 1 Y N N -6.529 -1.991 16.582 4.560 2.042 0.237 N7 01G 8 01G C5 C5 C 0 1 Y N N -5.190 -2.114 16.665 3.627 2.139 1.220 C5 01G 9 01G C6 C6 C 0 1 N N N -4.213 -1.362 17.293 3.323 3.119 2.191 C6 01G 10 01G O6 O6 O 0 1 N N N -4.436 -0.252 17.850 3.971 4.150 2.262 O6 01G 11 01G N1 N1 N 0 1 N N N -2.955 -1.831 17.208 2.298 2.887 3.040 N1 01G 12 01G C2 C2 C 0 1 N N N -2.616 -2.962 16.603 1.581 1.731 2.952 C2 01G 13 01G N2 N2 N 0 1 N N N -1.308 -3.289 16.596 0.544 1.521 3.828 N2 01G 14 01G N3 N3 N 0 1 N N N -3.515 -3.718 16.008 1.853 0.812 2.053 N3 01G 15 01G C4 C4 C 0 1 Y N N -4.806 -3.299 16.049 2.855 0.974 1.180 C4 01G 16 01G N9 N9 N 0 1 Y N N -5.898 -3.880 15.548 3.359 0.214 0.154 N9 01G 17 01G "C1'" "C1'" C 0 1 N N R -5.865 -5.134 14.881 2.867 -1.097 -0.275 "C1'" 01G 18 01G "O4'" "O4'" O 0 1 N N N -5.863 -4.827 13.407 1.424 -1.139 -0.229 "O4'" 01G 19 01G "C2'" "C2'" C 0 1 N N R -6.973 -6.122 15.074 3.292 -2.196 0.732 "C2'" 01G 20 01G "O2'" "O2'" O 0 1 N N N -6.419 -7.345 15.585 4.596 -2.694 0.422 "O2'" 01G 21 01G "C3'" "C3'" C 0 1 N N S -7.642 -6.263 13.686 2.216 -3.284 0.498 "C3'" 01G 22 01G "O3'" "O3'" O 0 1 N N N -8.159 -7.551 13.466 2.711 -4.298 -0.379 "O3'" 01G 23 01G "C4'" "C4'" C 0 1 N N R -6.557 -5.944 12.739 1.047 -2.524 -0.157 "C4'" 01G 24 01G "C5'" "C5'" C 0 1 N N N -7.054 -5.407 11.388 -0.215 -2.675 0.695 "C5'" 01G 25 01G "O5'" "O5'" O 0 1 N N N -7.864 -4.297 11.577 -1.316 -2.053 0.031 "O5'" 01G 26 01G PA PA P 0 1 N N S -7.497 -2.923 10.900 -2.805 -2.021 0.643 PA 01G 27 01G O2A O2A O 0 1 N N N -8.260 -1.847 11.610 -3.384 -3.521 0.725 O2A 01G 28 01G O1A O1A O 0 1 N N N -6.025 -2.741 10.809 -2.768 -1.431 2.000 O1A 01G 29 01G O3A O3A O 0 1 N N N -8.113 -3.084 9.421 -3.755 -1.130 -0.304 O3A 01G 30 01G PB PB P 0 1 N N R -7.555 -2.355 8.118 -5.162 -0.378 -0.086 PB 01G 31 01G O2B O2B O 0 1 N N N -7.488 -0.889 8.364 -6.352 -1.462 -0.065 O2B 01G 32 01G O1B O1B O 0 1 N N N -6.295 -2.979 7.666 -5.138 0.352 1.201 O1B 01G 33 01G O3B O3B O 0 1 N N N -8.686 -2.692 7.083 -5.406 0.663 -1.290 O3B 01G 34 01G PG PG P 0 1 N N N -10.051 -1.866 6.528 -6.343 1.960 -1.474 PG 01G 35 01G O2G O2G O 0 1 N N N -10.419 -0.986 7.776 -7.869 1.493 -1.690 O2G 01G 36 01G O3G O3G O 0 1 N N N -9.568 -0.981 5.315 -6.252 2.810 -0.266 O3G 01G 37 01G O1G O1G O 0 1 N N N -10.948 -2.991 6.181 -5.852 2.798 -2.758 O1G 01G 38 01G HAA1 1HAA H 0 0 N N N -8.108 -3.428 13.673 6.681 -0.330 -0.217 HAA1 01G 39 01G HAA2 2HAA H 0 0 N N N -8.736 -1.828 14.210 6.973 1.335 -0.777 HAA2 01G 40 01G HAC1 1HAC H 0 0 N N N -10.516 -3.140 13.304 8.458 -0.220 -1.976 HAC1 01G 41 01G HAC2 2HAC H 0 0 N N N -10.089 -4.504 14.459 7.056 -1.190 -2.493 HAC2 01G 42 01G HAD1 1HAD H 0 0 N N N -11.257 -2.739 17.310 5.797 1.497 -4.624 HAD1 01G 43 01G HAD2 2HAD H 0 0 N N N -10.719 -4.357 16.686 5.468 -0.164 -4.074 HAD2 01G 44 01G HAB1 1HAB H 0 0 N N N -8.809 -3.497 17.713 5.389 2.357 -2.354 HAB1 01G 45 01G HAB2 2HAB H 0 0 N N N -9.135 -1.813 17.057 3.983 1.412 -2.902 HAB2 01G 46 01G HN1 HN1 H 0 1 N N N -2.226 -1.291 17.629 2.071 3.546 3.715 HN1 01G 47 01G HN21 1HN2 H 0 0 N N N -0.768 -2.609 17.092 0.331 2.190 4.497 HN21 01G 48 01G HN22 2HN2 H 0 0 N N N -0.929 -4.102 16.155 0.024 0.703 3.777 HN22 01G 49 01G "H1'" "H1'" H 0 1 N N N -4.985 -5.627 15.320 3.228 -1.332 -1.276 "H1'" 01G 50 01G "H2'" "H2'" H 0 1 N N N -7.732 -5.813 15.808 3.253 -1.822 1.755 "H2'" 01G 51 01G "HO2'" "HO2'" H 0 0 N N N -6.297 -7.960 14.872 4.906 -3.383 1.024 "HO2'" 01G 52 01G "H3'" "H3'" H 0 1 N N N -8.513 -5.600 13.579 1.903 -3.721 1.447 "H3'" 01G 53 01G "HO3'" "HO3'" H 0 0 N N N -8.276 -7.691 12.534 3.484 -4.769 -0.038 "HO3'" 01G 54 01G "H4'" "H4'" H 0 1 N N N -5.963 -6.844 12.521 0.868 -2.912 -1.160 "H4'" 01G 55 01G "H5'1" "1H5'" H 0 0 N N N -7.631 -6.192 10.878 -0.430 -3.734 0.841 "H5'1" 01G 56 01G "H5'2" "2H5'" H 0 0 N N N -6.186 -5.116 10.778 -0.059 -2.200 1.663 "H5'2" 01G 57 01G HO2A HO2A H 0 0 N N N -8.422 -2.112 12.508 -3.437 -3.969 -0.130 HO2A 01G 58 01G HO2B HO2B H 0 0 N N N -7.474 -0.725 9.300 -6.428 -1.979 -0.879 HO2B 01G 59 01G HO2G HO2G H 0 0 N N N -10.493 -1.540 8.544 -8.002 0.932 -2.466 HO2G 01G 60 01G HO1G HO1G H 0 0 N N N -11.140 -2.968 5.251 -6.372 3.595 -2.930 HO1G 01G 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 01G O3G PG DOUB N N 1 01G O1G PG SING N N 2 01G PG O3B SING N N 3 01G PG O2G SING N N 4 01G O3B PB SING N N 5 01G O1B PB DOUB N N 6 01G PB O2B SING N N 7 01G PB O3A SING N N 8 01G O3A PA SING N N 9 01G O1A PA DOUB N N 10 01G PA "O5'" SING N N 11 01G PA O2A SING N N 12 01G "C5'" "O5'" SING N N 13 01G "C5'" "C4'" SING N N 14 01G "C4'" "O4'" SING N N 15 01G "C4'" "C3'" SING Y N 16 01G "O4'" "C1'" SING Y N 17 01G "O3'" "C3'" SING N N 18 01G "C3'" "C2'" SING N N 19 01G CAC CAA SING N N 20 01G CAC OAF SING N N 21 01G CAA NAE SING N N 22 01G "C1'" "C2'" SING N N 23 01G "C1'" N9 SING N N 24 01G "C2'" "O2'" SING N N 25 01G OAF CAD SING N N 26 01G N9 C8 SING N N 27 01G N9 C4 SING Y N 28 01G NAE C8 SING Y N 29 01G NAE CAB SING Y N 30 01G C8 N7 DOUB N N 31 01G N3 C4 SING N N 32 01G N3 C2 DOUB N N 33 01G C4 C5 DOUB N N 34 01G N7 C5 SING N N 35 01G CAD CAB SING N N 36 01G N2 C2 SING N N 37 01G C2 N1 SING N N 38 01G C5 C6 SING N N 39 01G N1 C6 SING N N 40 01G C6 O6 DOUB N N 41 01G CAA HAA1 SING N N 42 01G CAA HAA2 SING N N 43 01G CAC HAC1 SING N N 44 01G CAC HAC2 SING N N 45 01G CAD HAD1 SING N N 46 01G CAD HAD2 SING N N 47 01G CAB HAB1 SING N N 48 01G CAB HAB2 SING N N 49 01G N1 HN1 SING N N 50 01G N2 HN21 SING N N 51 01G N2 HN22 SING N N 52 01G "C1'" "H1'" SING N N 53 01G "C2'" "H2'" SING N N 54 01G "O2'" "HO2'" SING N N 55 01G "C3'" "H3'" SING N N 56 01G "O3'" "HO3'" SING N N 57 01G "C4'" "H4'" SING N N 58 01G "C5'" "H5'1" SING N N 59 01G "C5'" "H5'2" SING N N 60 01G O2A HO2A SING N N 61 01G O2B HO2B SING N N 62 01G O2G HO2G SING N N 63 01G O1G HO1G SING N N 64 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 01G SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2c(nc1c2N=C(N)NC1=O)N3CCOCC3)C(O)C4O 01G SMILES_CANONICAL CACTVS 3.341 NC1=Nc2n([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c(nc2C(=O)N1)N4CCOCC4 01G SMILES CACTVS 3.341 NC1=Nc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c(nc2C(=O)N1)N4CCOCC4 01G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1COCCN1c2nc3c(n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC3=O)N 01G SMILES "OpenEye OEToolkits" 1.5.0 C1COCCN1c2nc3c(n2C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC3=O)N 01G InChI InChI 1.02b InChI=1/C14H23N6O15P3/c15-13-17-10-7(11(23)18-13)16-14(19-1-3-31-4-2-19)20(10)12-9(22)8(21)6(33-12)5-32-37(27,28)35-38(29,30)34-36(24,25)26/h6,8-9,12,21-22H,1-5H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,15,17,18,23)/t6-,8-,9-,12-/m1/s1/f/h18,24-25,27,29H,15H2 01G InChIKey InChI 1.02b YYAPYNUGMUZNGD-URCPGVGBDD # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 01G "SYSTEMATIC NAME" ACDLabs 10.04 ;8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate) ; 01G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-8-morpholin-4-yl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate" # data_01K # _chem_comp.id 01K _chem_comp.name "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H53 N10 O19 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Lysine-COENZYME A derivative" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-13 _chem_comp.pdbx_modified_date 2008-12-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 994.794 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 01K _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3BIY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 01K O1 O1 O 0 1 N N N -16.465 11.434 3.320 -4.153 0.373 2.105 O1 01K 1 01K P2 P2 P 0 1 N N R -16.039 11.287 1.911 -5.468 1.231 1.750 P2 01K 2 01K O3 O3 O 0 1 N N N -14.415 11.409 1.884 -5.069 2.440 0.764 O3 01K 3 01K P4 P4 P 0 1 N N R -13.443 11.659 0.651 -4.315 3.848 0.969 P4 01K 4 01K O5 O5 O 0 1 N N N -13.738 13.122 0.101 -3.878 4.436 -0.465 O5 01K 5 01K C6 C6 C 0 1 N N N -13.854 14.217 1.004 -3.097 5.623 -0.614 C6 01K 6 01K C7 C7 C 0 1 N N N -14.196 15.507 0.250 -2.862 5.896 -2.101 C7 01K 7 01K C8 C8 C 0 1 N N N -14.483 16.581 1.311 -2.118 4.715 -2.726 C8 01K 8 01K C9 C9 C 0 1 N N N -12.989 15.910 -0.621 -4.209 6.080 -2.804 C9 01K 9 01K C10 C10 C 0 1 N N R -15.428 15.228 -0.665 -2.026 7.168 -2.260 C10 01K 10 01K O11 O11 O 0 1 N N N -16.539 14.735 0.114 -2.777 8.292 -1.798 O11 01K 11 01K C12 C12 C 0 1 N N N -15.895 16.463 -1.443 -0.761 7.041 -1.452 C12 01K 12 01K N13 N13 N 0 1 N N N -17.014 17.022 -0.973 0.184 6.151 -1.814 N13 01K 13 01K C14 C14 C 0 1 N N N -17.664 18.181 -1.619 1.370 5.959 -0.975 C14 01K 14 01K C15 C15 C 0 1 N N N -16.917 19.449 -1.239 2.277 4.902 -1.607 C15 01K 15 01K C16 C16 C 0 1 N N N -16.913 19.705 0.277 3.496 4.705 -0.744 C16 01K 16 01K N17 N17 N 0 1 N N N -16.092 20.656 0.642 4.441 3.815 -1.107 N17 01K 17 01K C18 C18 C 0 1 N N N -16.074 21.086 2.048 5.627 3.623 -0.267 C18 01K 18 01K C19 C19 C 0 1 N N N -14.729 21.151 2.626 6.534 2.566 -0.900 C19 01K 19 01K S20 S20 S 0 1 N N N -14.973 22.115 4.165 8.002 2.328 0.139 S20 01K 20 01K C21 C21 C 0 1 N N N -13.892 23.505 3.639 8.937 1.061 -0.761 C21 01K 21 01K C22 C22 C 0 1 N N N -14.693 24.389 2.696 10.207 0.748 -0.012 C22 01K 22 01K NZ NZ N 0 1 N N N -15.455 25.275 3.317 11.066 -0.171 -0.496 NZ 01K 23 01K CE CE C 0 1 N N N -16.291 26.178 2.526 12.300 -0.475 0.232 CE 01K 24 01K CD CD C 0 1 N N N -17.329 26.813 3.413 13.090 -1.544 -0.526 CD 01K 25 01K CG CG C 0 1 N N N -18.267 27.604 2.517 14.379 -1.862 0.234 CG 01K 26 01K CB CB C 0 1 N N N -19.471 28.036 3.316 15.168 -2.930 -0.525 CB 01K 27 01K CA CA C 0 1 N N R -20.738 28.043 2.463 16.458 -3.248 0.235 CA 01K 28 01K N N N 0 1 N N N -21.924 28.503 3.231 16.126 -3.855 1.527 N 01K 29 01K C C C 0 1 N N N -20.573 28.697 1.074 17.293 -4.208 -0.571 C 01K 30 01K O O O 0 1 N N N -21.191 28.233 0.131 17.583 -5.293 -0.112 O 01K 31 01K O33 O33 O 0 1 N N N -17.640 19.122 1.077 3.627 5.346 0.276 O33 01K 32 01K O34 O34 O 0 1 N N N -15.272 16.855 -2.424 -0.593 7.740 -0.475 O34 01K 33 01K O35 O35 O 0 1 N N N -13.836 10.717 -0.418 -3.112 3.646 1.807 O35 01K 34 01K O36 O36 O 0 1 N N N -12.077 11.578 1.204 -5.308 4.887 1.695 O36 01K 35 01K O37 O37 O 0 1 N N N -16.672 12.166 0.891 -6.049 1.781 2.995 O37 01K 36 01K O38 O38 O 0 1 N N N -16.255 9.822 1.450 -6.549 0.283 1.026 O38 01K 37 01K C40 C40 C 0 1 N N R -16.787 7.584 2.158 -8.146 -1.504 0.713 C40 01K 38 01K C41 C41 C 0 1 N N S -17.195 7.183 0.744 -8.909 -2.627 1.440 C41 01K 39 01K O45 O45 O 0 1 N N N -16.783 3.344 0.763 -12.711 -1.803 2.330 O45 01K 40 01K O46 O46 O 0 1 N N N -14.918 5.156 0.907 -11.219 -3.582 3.564 O46 01K 41 01K C54 C54 C 0 1 Y N N -21.258 8.871 2.579 -7.619 -5.293 -2.227 C54 01K 42 01K C63 C63 C 0 1 N N N -22.049 30.867 2.438 16.651 -4.388 3.885 C63 01K 43 01K C61 C61 C 0 1 N N N -22.558 29.682 3.263 16.992 -3.764 2.556 C61 01K 44 01K O62 O62 O 0 1 N N N -23.550 29.838 3.965 18.045 -3.181 2.413 O62 01K 45 01K N64 N64 N 0 1 N N N -19.754 29.745 0.971 17.718 -3.862 -1.803 N64 01K 46 01K O32 O32 O 0 1 N N N -14.646 24.252 1.475 10.457 1.323 1.026 O32 01K 47 01K C39 C39 C 0 1 N N N -15.742 8.713 2.172 -7.179 -0.820 1.681 C39 01K 48 01K O60 O60 O 0 1 N N N -17.954 8.114 2.819 -7.411 -2.113 -0.362 O60 01K 49 01K O42 O42 O 0 1 N N N -17.481 5.764 0.771 -10.316 -2.377 1.409 O42 01K 50 01K P43 P43 P 0 1 N N N -16.270 4.767 0.390 -11.205 -2.200 2.740 P43 01K 51 01K O44 O44 O 0 1 N N N -16.398 4.889 -1.216 -10.625 -1.130 3.581 O44 01K 52 01K C47 C47 C 0 1 N N R -18.479 7.959 0.527 -8.568 -3.903 0.633 C47 01K 53 01K O48 O48 O 0 1 N N N -19.347 7.250 -0.366 -9.721 -4.733 0.478 O48 01K 54 01K C49 C49 C 0 1 N N R -19.069 7.893 1.960 -8.122 -3.315 -0.730 C49 01K 55 01K N50 N50 N 0 1 Y N N -20.022 9.005 2.130 -7.232 -4.247 -1.428 N50 01K 56 01K C51 C51 C 0 1 Y N N -19.814 10.314 1.858 -5.870 -4.235 -1.401 C51 01K 57 01K N52 N52 N 0 1 Y N N -20.938 11.003 2.120 -5.402 -5.204 -2.132 N52 01K 58 01K C53 C53 C 0 1 Y N N -21.842 10.127 2.555 -6.432 -5.895 -2.678 C53 01K 59 01K N55 N55 N 0 1 Y N N -21.971 7.782 2.961 -8.786 -5.792 -2.622 N55 01K 60 01K C56 C56 C 0 1 Y N N -23.234 7.954 3.354 -8.833 -6.838 -3.419 C56 01K 61 01K N57 N57 N 0 1 Y N N -23.822 9.157 3.366 -7.745 -7.441 -3.863 N57 01K 62 01K C58 C58 C 0 1 Y N N -23.155 10.259 2.972 -6.534 -7.008 -3.530 C58 01K 63 01K N59 N59 N 0 1 N N N -23.762 11.449 2.968 -5.400 -7.648 -3.998 N59 01K 64 01K HO1 HO1 H 0 1 N N N -15.699 11.466 3.881 -3.719 -0.019 1.335 HO1 01K 65 01K H6 H6 H 0 1 N N N -14.653 14.002 1.729 -3.627 6.465 -0.169 H6 01K 66 01K H6A H6A H 0 1 N N N -12.893 14.353 1.521 -2.138 5.492 -0.113 H6A 01K 67 01K H8 H8 H 0 1 N N N -14.552 16.109 2.302 -2.760 3.834 -2.714 H8 01K 68 01K H8A H8A H 0 1 N N N -13.669 17.321 1.313 -1.851 4.956 -3.754 H8A 01K 69 01K H8B H8B H 0 1 N N N -15.434 17.082 1.077 -1.213 4.512 -2.153 H8B 01K 70 01K H9 H9 H 0 1 N N N -13.308 16.006 -1.669 -4.713 6.958 -2.400 H9 01K 71 01K H9A H9A H 0 1 N N N -12.589 16.873 -0.270 -4.045 6.215 -3.873 H9A 01K 72 01K H9B H9B H 0 1 N N N -12.208 15.139 -0.545 -4.828 5.198 -2.639 H9B 01K 73 01K H10 H10 H 0 1 N N N -15.094 14.473 -1.391 -1.773 7.307 -3.311 H10 01K 74 01K HO11 HO11 H 0 0 N N N -16.269 14.627 1.018 -3.037 8.237 -0.868 HO11 01K 75 01K HN13 HN13 H 0 0 N N N -17.430 16.639 -0.148 0.080 5.638 -2.630 HN13 01K 76 01K H14 H14 H 0 1 N N N -17.642 18.054 -2.711 1.913 6.901 -0.892 H14 01K 77 01K H14A H14A H 0 0 N N N -18.709 18.253 -1.283 1.063 5.628 0.017 H14A 01K 78 01K H15 H15 H 0 1 N N N -15.875 19.353 -1.577 1.734 3.961 -1.690 H15 01K 79 01K H15A H15A H 0 0 N N N -17.431 20.295 -1.719 2.584 5.233 -2.599 H15A 01K 80 01K HN17 HN17 H 0 0 N N N -15.485 21.085 -0.027 4.337 3.302 -1.923 HN17 01K 81 01K H18 H18 H 0 1 N N N -16.519 22.091 2.104 6.170 4.565 -0.184 H18 01K 82 01K H18A H18A H 0 0 N N N -16.638 20.337 2.623 5.320 3.292 0.725 H18A 01K 83 01K H19 H19 H 0 1 N N N -14.331 20.147 2.837 5.991 1.624 -0.983 H19 01K 84 01K H19A H19A H 0 0 N N N -13.995 21.610 1.947 6.841 2.897 -1.892 H19A 01K 85 01K H21 H21 H 0 1 N N N -13.571 24.085 4.517 8.335 0.157 -0.847 H21 01K 86 01K H21A H21A H 0 0 N N N -12.994 23.121 3.133 9.184 1.430 -1.756 H21A 01K 87 01K HNZ HNZ H 0 1 N N N -15.459 25.327 4.316 10.867 -0.631 -1.326 HNZ 01K 88 01K HE HE H 0 1 N N N -15.662 26.962 2.080 12.903 0.429 0.319 HE 01K 89 01K HEA HEA H 0 1 N N N -16.791 25.608 1.729 12.054 -0.844 1.228 HEA 01K 90 01K HD HD H 0 1 N N N -17.888 26.038 3.958 12.487 -2.448 -0.613 HD 01K 91 01K HDA HDA H 0 1 N N N -16.855 27.471 4.156 13.337 -1.175 -1.522 HDA 01K 92 01K HG HG H 0 1 N N N -17.745 28.491 2.129 14.982 -0.957 0.320 HG 01K 93 01K HGA HGA H 0 1 N N N -18.590 26.975 1.674 14.132 -2.230 1.229 HGA 01K 94 01K HB HB H 0 1 N N N -19.611 27.335 4.152 14.566 -3.834 -0.611 HB 01K 95 01K HBA HBA H 0 1 N N N -19.295 29.059 3.681 15.415 -2.562 -1.520 HBA 01K 96 01K HA HA H 0 1 N N N -20.938 26.991 2.209 17.019 -2.328 0.400 HA 01K 97 01K HN HN H 0 1 N N N -22.319 27.808 3.831 15.284 -4.321 1.641 HN 01K 98 01K HO36 HO36 H 0 0 N N N -11.447 11.561 0.493 -6.119 5.067 1.200 HO36 01K 99 01K H40 H40 H 0 1 N N N -16.365 6.693 2.646 -8.849 -0.773 0.313 H40 01K 100 01K H41 H41 H 0 1 N N N -16.442 7.382 -0.033 -8.562 -2.720 2.469 H41 01K 101 01K HO45 HO45 H 0 0 N N N -16.887 2.827 -0.027 -13.304 -1.680 3.084 HO45 01K 102 01K HO46 HO46 H 0 0 N N N -14.312 5.238 0.180 -11.587 -4.330 3.073 HO46 01K 103 01K H63 H63 H 0 1 N N N -21.927 31.744 3.091 16.506 -5.461 3.756 H63 01K 104 01K H63A H63A H 0 0 N N N -21.080 30.609 1.986 17.465 -4.214 4.588 H63A 01K 105 01K H63B H63B H 0 0 N N N -22.774 31.099 1.644 15.734 -3.942 4.271 H63B 01K 106 01K HN64 HN64 H 0 0 N N N -19.359 29.945 1.868 17.486 -2.995 -2.170 HN64 01K 107 01K HN6A HN6A H 0 0 N N N -19.564 30.251 0.129 18.255 -4.481 -2.322 HN6A 01K 108 01K H39 H39 H 0 1 N N N -14.812 8.363 1.701 -6.420 -1.534 2.002 H39 01K 109 01K H39A H39A H 0 0 N N N -15.528 9.010 3.209 -7.729 -0.460 2.550 H39A 01K 110 01K H47 H47 H 0 1 N N N -18.346 8.965 0.102 -7.754 -4.455 1.104 H47 01K 111 01K HO48 HO48 H 0 0 N N N -20.181 7.093 0.061 -9.557 -5.544 -0.021 HO48 01K 112 01K H49 H49 H 0 1 N N N -19.584 6.943 2.165 -8.988 -3.075 -1.347 H49 01K 113 01K H51 H51 H 0 1 N N N -18.892 10.738 1.489 -5.267 -3.525 -0.854 H51 01K 114 01K H56 H56 H 0 1 N N N -23.802 7.093 3.674 -9.798 -7.218 -3.720 H56 01K 115 01K HN59 HN59 H 0 0 N N N -23.914 11.750 3.910 -4.521 -7.329 -3.738 HN59 01K 116 01K HN5A HN5A H 0 0 N N N -23.186 12.115 2.494 -5.483 -8.415 -4.585 HN5A 01K 117 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 01K P2 O1 SING N N 1 01K O1 HO1 SING N N 2 01K O37 P2 DOUB N N 3 01K O38 P2 SING N N 4 01K O3 P2 SING N N 5 01K P4 O3 SING N N 6 01K O35 P4 DOUB N N 7 01K O5 P4 SING N N 8 01K P4 O36 SING N N 9 01K O5 C6 SING N N 10 01K C7 C6 SING N N 11 01K C6 H6 SING N N 12 01K C6 H6A SING N N 13 01K C10 C7 SING N N 14 01K C9 C7 SING N N 15 01K C7 C8 SING N N 16 01K C8 H8 SING N N 17 01K C8 H8A SING N N 18 01K C8 H8B SING N N 19 01K C9 H9 SING N N 20 01K C9 H9A SING N N 21 01K C9 H9B SING N N 22 01K C12 C10 SING N N 23 01K C10 O11 SING N N 24 01K C10 H10 SING N N 25 01K O11 HO11 SING N N 26 01K O34 C12 DOUB N N 27 01K C12 N13 SING N N 28 01K C14 N13 SING N N 29 01K N13 HN13 SING N N 30 01K C14 C15 SING N N 31 01K C14 H14 SING N N 32 01K C14 H14A SING N N 33 01K C15 C16 SING N N 34 01K C15 H15 SING N N 35 01K C15 H15A SING N N 36 01K C16 N17 SING N N 37 01K C16 O33 DOUB N N 38 01K N17 C18 SING N N 39 01K N17 HN17 SING N N 40 01K C18 C19 SING N N 41 01K C18 H18 SING N N 42 01K C18 H18A SING N N 43 01K C19 S20 SING N N 44 01K C19 H19 SING N N 45 01K C19 H19A SING N N 46 01K C21 S20 SING N N 47 01K C22 C21 SING N N 48 01K C21 H21 SING N N 49 01K C21 H21A SING N N 50 01K O32 C22 DOUB N N 51 01K C22 NZ SING N N 52 01K CE NZ SING N N 53 01K NZ HNZ SING N N 54 01K CE CD SING N N 55 01K CE HE SING N N 56 01K CE HEA SING N N 57 01K CG CD SING N N 58 01K CD HD SING N N 59 01K CD HDA SING N N 60 01K CG CB SING N N 61 01K CG HG SING N N 62 01K CG HGA SING N N 63 01K CA CB SING N N 64 01K CB HB SING N N 65 01K CB HBA SING N N 66 01K C CA SING N N 67 01K CA N SING N N 68 01K CA HA SING N N 69 01K N C61 SING N N 70 01K N HN SING N N 71 01K O C DOUB N N 72 01K N64 C SING N N 73 01K O36 HO36 SING N N 74 01K O38 C39 SING N N 75 01K C41 C40 SING N N 76 01K C40 C39 SING N N 77 01K C40 O60 SING N N 78 01K C40 H40 SING N N 79 01K C47 C41 SING N N 80 01K C41 O42 SING N N 81 01K C41 H41 SING Y N 82 01K P43 O45 SING N N 83 01K O45 HO45 SING N N 84 01K P43 O46 SING N N 85 01K O46 HO46 SING N N 86 01K N50 C54 SING N N 87 01K C53 C54 DOUB N N 88 01K C54 N55 SING N N 89 01K C63 C61 SING N N 90 01K C63 H63 SING N N 91 01K C63 H63A SING N N 92 01K C63 H63B SING N N 93 01K C61 O62 DOUB N N 94 01K N64 HN64 SING N N 95 01K N64 HN6A SING N N 96 01K C39 H39 SING N N 97 01K C39 H39A SING N N 98 01K C49 O60 SING N N 99 01K P43 O42 SING N N 100 01K O44 P43 DOUB N N 101 01K O48 C47 SING N N 102 01K C47 C49 SING N N 103 01K C47 H47 SING N N 104 01K O48 HO48 SING N N 105 01K C49 N50 SING Y N 106 01K C49 H49 SING Y N 107 01K C51 N50 SING Y N 108 01K C51 N52 DOUB N N 109 01K C51 H51 SING Y N 110 01K N52 C53 SING Y N 111 01K C53 C58 SING Y N 112 01K N55 C56 DOUB Y N 113 01K C56 N57 SING Y N 114 01K C56 H56 SING N N 115 01K C58 N57 DOUB Y N 116 01K N59 C58 SING N N 117 01K N59 HN59 SING N N 118 01K N59 HN5A SING N N 119 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 01K SMILES ACDLabs 10.04 O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 01K SMILES_CANONICAL CACTVS 3.341 CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O 01K SMILES CACTVS 3.341 CC(=O)N[CH](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O 01K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N 01K SMILES "OpenEye OEToolkits" 1.5.0 CC(=O)NC(CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N 01K InChI InChI 1.02b ;InChI=1/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1/f/h34-36,40,49-50,52,54H,32-33H2 ; 01K InChIKey InChI 1.02b YGZKIOPJGFQDSR-FHBBVNBBDK # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 01K "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate" 01K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;[[(3R)-4-[[3-[2-[2-[[(5R)-5-acetamido-6-amino-6-oxo-hexyl]amino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate ; # data_01W # _chem_comp.id 01W _chem_comp.name (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H12 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-21 _chem_comp.pdbx_modified_date 2009-01-07 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 284.225 _chem_comp.one_letter_code X _chem_comp.three_letter_code 01W _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3DS9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 01W O52 O52 O -1 1 N N N -14.206 38.704 -20.762 -5.094 -2.353 -0.151 O52 01W 1 01W N5 N5 N 1 1 N N N -13.626 38.805 -19.695 -4.811 -1.169 -0.098 N5 01W 2 01W O5 O5 O 0 1 N N N -13.953 39.687 -18.926 -5.696 -0.333 -0.072 O5 01W 3 01W C5 C5 C 0 1 Y N N -12.605 37.904 -19.337 -3.393 -0.748 -0.059 C5 01W 4 01W C6 C6 C 0 1 Y N N -12.047 37.965 -18.064 -2.390 -1.699 -0.082 C6 01W 5 01W C7 C7 C 0 1 Y N N -11.050 37.069 -17.693 -1.065 -1.309 -0.046 C7 01W 6 01W C4 C4 C 0 1 Y N N -12.156 36.936 -20.234 -3.074 0.597 -0.004 C4 01W 7 01W C3 C3 C 0 1 Y N N -11.153 36.044 -19.865 -1.752 0.994 0.032 C3 01W 8 01W N3 N3 N 1 1 N N N -10.701 35.070 -20.773 -1.412 2.433 0.090 N3 01W 9 01W O32 O32 O -1 1 N N N -9.541 34.693 -20.741 -2.097 3.195 0.748 O32 01W 10 01W O3 O3 O 0 1 N N N -11.459 34.598 -21.604 -0.446 2.856 -0.520 O3 01W 11 01W C2 C2 C 0 1 Y N N -10.603 36.107 -18.594 -0.742 0.040 0.015 C2 01W 12 01W N13 N13 N 0 1 N N N -9.630 35.231 -18.240 0.597 0.438 0.052 N13 01W 13 01W C1 C1 C 0 1 N N N -9.297 35.002 -16.848 1.661 -0.557 -0.103 C1 01W 14 01W CB CB C 0 1 N N N -10.430 34.319 -16.093 3.023 0.137 -0.025 CB 01W 15 01W CA CA C 0 1 N N S -10.160 34.367 -14.599 4.134 -0.902 -0.186 CA 01W 16 01W N N N 1 1 N N N -11.220 33.641 -13.933 4.105 -1.831 0.952 N 01W 17 01W C C C 0 1 N N N -10.225 35.803 -14.134 5.470 -0.206 -0.232 C 01W 18 01W O O O 0 1 N N N -11.294 36.342 -13.961 6.088 -0.003 0.799 O 01W 19 01W OXT OXT O -1 1 N Y N -9.076 36.435 -13.949 5.932 0.156 -1.301 OXT 01W 20 01W H6 H6 H 0 1 N N N -12.389 38.711 -17.362 -2.642 -2.748 -0.129 H6 01W 21 01W H7 H7 H 0 1 N N N -10.621 37.120 -16.703 -0.282 -2.053 -0.063 H7 01W 22 01W H4 H4 H 0 1 N N N -12.589 36.878 -21.222 -3.860 1.337 0.009 H4 01W 23 01W HN13 HN13 H 0 0 N N N -9.920 34.344 -18.599 0.822 1.373 0.179 HN13 01W 24 01W H11 H11 H 0 1 N N N -8.406 34.358 -16.801 1.584 -1.297 0.693 H11 01W 25 01W H21 H21 H 0 1 N N N -9.114 35.979 -16.377 1.560 -1.050 -1.069 H21 01W 26 01W H1B H1B H 0 1 N N N -11.376 34.838 -16.309 3.099 0.878 -0.821 H1B 01W 27 01W H2B H2B H 0 1 N N N -10.498 33.269 -16.415 3.124 0.631 0.942 H2B 01W 28 01W HA HA H 0 1 N N N -9.173 33.935 -14.376 3.981 -1.457 -1.112 HA 01W 29 01W H1N H1N H 0 1 N N N -10.963 33.474 -12.981 3.211 -2.297 0.983 H1N 01W 30 01W H2N H2N H 0 1 N Y N -12.062 34.180 -13.961 4.839 -2.516 0.846 H2N 01W 31 01W H3N H3N H 0 1 N Y N -11.368 32.767 -14.397 4.247 -1.317 1.809 H3N 01W 32 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 01W O3 N3 DOUB N N 1 01W N3 O32 SING N N 2 01W N3 C3 SING N N 3 01W O52 N5 SING Y N 4 01W C4 C3 DOUB Y N 5 01W C4 C5 SING N N 6 01W C3 C2 SING N N 7 01W N5 C5 SING Y N 8 01W N5 O5 DOUB Y N 9 01W C5 C6 DOUB N N 10 01W C2 N13 SING Y N 11 01W C2 C7 DOUB N N 12 01W N13 C1 SING N N 13 01W C6 C7 SING N N 14 01W C1 CB SING N N 15 01W CB CA SING Y N 16 01W CA C SING N N 17 01W CA N SING N N 18 01W C O DOUB N N 19 01W C OXT SING N N 20 01W C6 H6 SING N N 21 01W C7 H7 SING N N 22 01W C4 H4 SING N N 23 01W N13 HN13 SING N N 24 01W C1 H11 SING N N 25 01W C1 H21 SING N N 26 01W CB H1B SING N N 27 01W CB H2B SING N N 28 01W CA HA SING N N 29 01W N H1N SING N N 30 01W N H2N SING N N 31 01W N H3N SING N N 32 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 01W SMILES ACDLabs 10.04 [O-][N+](=O)c1ccc(NCCC(C([O-])=O)[NH3+])c(c1)[N+]([O-])=O 01W SMILES_CANONICAL CACTVS 3.341 [NH3+][C@@H](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O 01W SMILES CACTVS 3.341 [NH3+][CH](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O 01W SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCC[C@@H](C(=O)[O-])[NH3+] 01W SMILES "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCC(C(=O)[O-])[NH3+] 01W InChI InChI 1.02b InChI=1/C10H12N4O6/c11-7(10(15)16)3-4-12-8-2-1-6(13(17)18)5-9(8)14(19)20/h1-2,5,7,12H,3-4,11H2,(H,15,16)/t7-/m0/s1/f/h11H 01W InChIKey InChI 1.02b ZSHUSDSLXWTXDN-MLMLSQDADG # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 01W "SYSTEMATIC NAME" ACDLabs 10.04 (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate 01W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-4-[(2,4-dinitrophenyl)amino]butanoate # data_023 # _chem_comp.id 023 _chem_comp.name N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHENYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H33 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-22 _chem_comp.pdbx_modified_date 2009-09-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 391.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 023 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2WO9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 023 C25 C25 C 0 1 N N N 19.897 27.434 48.146 -6.684 2.340 1.293 C25 023 1 023 N18 N18 N 0 1 N N N 19.984 27.880 46.751 -5.767 1.817 0.278 N18 023 2 023 C14 C14 C 0 1 N N N 19.068 27.543 45.820 -4.646 1.169 0.651 C14 023 3 023 O19 O19 O 0 1 N N N 18.159 26.737 46.010 -4.350 1.097 1.825 O19 023 4 023 C10 C10 C 0 1 N N S 19.196 28.315 44.479 -3.761 0.533 -0.390 C10 023 5 023 C15 C15 C 0 1 N N N 18.245 29.567 44.439 -4.322 -0.839 -0.767 C15 023 6 023 C22 C22 C 0 1 N N N 18.465 30.281 43.080 -5.708 -0.669 -1.392 C22 023 7 023 C21 C21 C 0 1 N N N 16.756 29.152 44.556 -3.388 -1.513 -1.773 C21 023 8 023 C20 C20 C 0 1 N N N 18.512 30.523 45.614 -4.432 -1.708 0.488 C20 023 9 023 N5 N5 N 0 1 N N N 19.002 27.463 43.287 -2.408 0.376 0.150 N5 023 10 023 C2 C2 C 0 1 N N N 20.102 26.947 42.674 -1.352 0.317 -0.686 C2 023 11 023 O6 O6 O 0 1 N N N 21.256 27.174 43.084 -1.510 0.489 -1.875 O6 023 12 023 C1 C1 C 0 1 N N R 19.898 26.108 41.392 0.025 0.037 -0.141 C1 023 13 023 C3 C3 C 0 1 N N S 20.680 26.821 40.248 0.242 -1.475 -0.054 C3 023 14 023 C8 C8 C 0 1 N N N 20.150 28.261 40.035 -0.891 -2.107 0.758 C8 023 15 023 N7 N7 N 0 1 N N N 20.617 26.057 38.970 1.523 -1.748 0.600 N7 023 16 023 O12 O12 O 0 1 N N N 19.386 26.058 38.308 2.483 -2.572 -0.038 O12 023 17 023 C11 C11 C 0 1 N N N 21.606 25.358 38.396 1.790 -1.216 1.809 C11 023 18 023 O16 O16 O 0 1 N N N 21.338 24.493 37.556 2.884 -1.367 2.310 O16 023 19 023 C4 C4 C 0 1 N N N 20.378 24.665 41.574 1.075 0.650 -1.069 C4 023 20 023 C9 C9 C 0 1 N N N 19.570 23.859 42.594 2.462 0.498 -0.441 C9 023 21 023 C13 C13 C 0 1 N N N 20.207 22.466 42.738 3.494 1.232 -1.301 C13 023 22 023 C17 C17 C 0 1 Y N N 19.434 21.419 43.549 4.860 1.082 -0.682 C17 023 23 023 C23 C23 C 0 1 Y N N 18.214 20.900 43.128 5.666 0.015 -1.036 C23 023 24 023 C26 C26 C 0 1 Y N N 17.581 19.911 43.875 6.918 -0.122 -0.468 C26 023 25 023 C28 C28 C 0 1 Y N N 18.128 19.467 45.086 7.366 0.807 0.452 C28 023 26 023 C27 C27 C 0 1 Y N N 19.355 19.978 45.523 6.561 1.874 0.805 C27 023 27 023 C24 C24 C 0 1 Y N N 19.982 20.938 44.746 5.310 2.014 0.234 C24 023 28 023 H251 H251 H 0 0 N N N 19.875 26.335 48.179 -6.159 3.062 1.920 H251 023 29 023 H252 H252 H 0 0 N N N 20.772 27.800 48.703 -7.527 2.829 0.805 H252 023 30 023 H253 H253 H 0 0 N N N 18.979 27.833 48.601 -7.048 1.520 1.911 H253 023 31 023 H18 H18 H 0 1 N N N 20.754 28.457 46.479 -5.966 1.938 -0.664 H18 023 32 023 H10 H10 H 0 1 N N N 20.237 28.668 44.439 -3.727 1.168 -1.275 H10 023 33 023 H5 H5 H 0 1 N N N 18.084 27.270 42.939 -2.272 0.314 1.108 H5 023 34 023 H221 H221 H 0 0 N N N 18.517 31.368 43.241 -5.650 0.043 -2.216 H221 023 35 023 H222 H222 H 0 0 N N N 19.406 29.931 42.630 -6.058 -1.631 -1.767 H222 023 36 023 H223 H223 H 0 0 N N N 17.628 30.050 42.405 -6.404 -0.298 -0.639 H223 023 37 023 H211 H211 H 0 0 N N N 16.485 29.054 45.617 -2.401 -1.635 -1.328 H211 023 38 023 H212 H212 H 0 0 N N N 16.124 29.919 44.086 -3.788 -2.491 -2.042 H212 023 39 023 H213 H213 H 0 0 N N N 16.603 28.188 44.048 -3.310 -0.895 -2.667 H213 023 40 023 H201 H201 H 0 0 N N N 18.576 29.947 46.549 -5.098 -1.228 1.205 H201 023 41 023 H202 H202 H 0 0 N N N 19.460 31.055 45.446 -4.832 -2.686 0.219 H202 023 42 023 H203 H203 H 0 0 N N N 17.691 31.251 45.688 -3.445 -1.829 0.933 H203 023 43 023 H1 H1 H 0 1 N N N 18.827 26.042 41.150 0.119 0.475 0.853 H1 023 44 023 H3 H3 H 0 1 N N N 21.734 26.869 40.558 0.248 -1.899 -1.059 H3 023 45 023 H41C H41C H 0 0 N N N 20.299 24.157 40.602 1.053 0.138 -2.031 H41C 023 46 023 H42C H42C H 0 0 N N N 21.409 24.717 41.954 0.857 1.708 -1.216 H42C 023 47 023 H81C H81C H 0 0 N N N 20.024 28.754 41.010 -1.821 -2.045 0.194 H81C 023 48 023 H82C H82C H 0 0 N N N 20.869 28.830 39.427 -0.655 -3.153 0.957 H82C 023 49 023 H83C H83C H 0 0 N N N 19.181 28.222 39.517 -1.002 -1.574 1.702 H83C 023 50 023 H12 H12 H 0 1 N N N 18.683 26.058 38.946 3.296 -2.694 0.470 H12 023 51 023 H11 H11 H 0 1 N N N 22.634 25.550 38.667 1.029 -0.656 2.332 H11 023 52 023 H91C H91C H 0 0 N N N 19.580 24.374 43.566 2.455 0.924 0.562 H91C 023 53 023 H92C H92C H 0 0 N N N 18.529 23.761 42.254 2.721 -0.559 -0.385 H92C 023 54 023 H131 H131 H 0 0 N N N 20.325 22.061 41.722 3.500 0.805 -2.304 H131 023 55 023 H132 H132 H 0 0 N N N 21.138 22.633 43.299 3.234 2.289 -1.357 H132 023 56 023 H23 H23 H 0 1 N N N 17.757 21.265 42.220 5.316 -0.711 -1.755 H23 023 57 023 H24 H24 H 0 1 N N N 20.932 21.332 45.076 4.682 2.849 0.507 H24 023 58 023 H26 H26 H 0 1 N N N 16.657 19.481 43.517 7.548 -0.956 -0.744 H26 023 59 023 H28 H28 H 0 1 N N N 17.604 18.733 45.680 8.345 0.699 0.896 H28 023 60 023 H27 H27 H 0 1 N N N 19.802 19.632 46.443 6.911 2.600 1.524 H27 023 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 023 C25 N18 SING N N 1 023 N18 C14 SING N N 2 023 C14 O19 DOUB N N 3 023 C14 C10 SING N N 4 023 C10 C15 SING N N 5 023 C10 N5 SING N N 6 023 C15 C22 SING N N 7 023 C15 C21 SING N N 8 023 C15 C20 SING N N 9 023 N5 C2 SING N N 10 023 C2 O6 DOUB N N 11 023 C2 C1 SING N N 12 023 C1 C3 SING N N 13 023 C1 C4 SING N N 14 023 C3 C8 SING N N 15 023 C3 N7 SING N N 16 023 N7 O12 SING N N 17 023 N7 C11 SING N N 18 023 C11 O16 DOUB N N 19 023 C4 C9 SING N N 20 023 C9 C13 SING N N 21 023 C13 C17 SING N N 22 023 C17 C23 SING N N 23 023 C17 C24 DOUB N N 24 023 C23 C26 DOUB N N 25 023 C26 C28 SING N N 26 023 C28 C27 DOUB N N 27 023 C27 C24 SING N N 28 023 C25 H251 SING N N 29 023 C25 H252 SING N N 30 023 C25 H253 SING N N 31 023 N18 H18 SING N N 32 023 C10 H10 SING N N 33 023 N5 H5 SING N N 34 023 C22 H221 SING N N 35 023 C22 H222 SING N N 36 023 C22 H223 SING N N 37 023 C21 H211 SING N N 38 023 C21 H212 SING N N 39 023 C21 H213 SING N N 40 023 C20 H201 SING N N 41 023 C20 H202 SING N N 42 023 C20 H203 SING N N 43 023 C1 H1 SING N N 44 023 C3 H3 SING N N 45 023 C4 H41C SING N N 46 023 C4 H42C SING N N 47 023 C8 H81C SING N N 48 023 C8 H82C SING N N 49 023 C8 H83C SING N N 50 023 O12 H12 SING Y N 51 023 C11 H11 SING Y N 52 023 C9 H91C SING Y N 53 023 C9 H92C SING N N 54 023 C13 H131 SING Y N 55 023 C13 H132 SING N N 56 023 C23 H23 SING Y N 57 023 C24 H24 SING N N 58 023 C26 H26 SING Y N 59 023 C28 H28 SING N N 60 023 C27 H27 SING N N 61 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 023 SMILES ACDLabs 10.04 O=C(NC)C(NC(=O)C(CCCc1ccccc1)C(N(O)C=O)C)C(C)(C)C 023 InChI InChI 1.02b InChI=1/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1/f/h22-23H 023 InChIKey InChI 1.02b GHVMTHKJUAOZJP-AGILLFGDDG 023 SMILES_CANONICAL CACTVS 3.352 CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C 023 SMILES CACTVS 3.352 CNC(=O)[CH](NC(=O)[CH](CCCc1ccccc1)[CH](C)N(O)C=O)C(C)(C)C 023 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O 023 SMILES "OpenEye OEToolkits" 1.6.1 CC(C(CCCc1ccccc1)C(=O)NC(C(=O)NC)C(C)(C)C)N(C=O)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 023 "SYSTEMATIC NAME" ACDLabs 10.04 N~2~-[(2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide 023 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 (2R)-N-[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]-2-[(1S)-1-(hydroxy-methanoyl-amino)ethyl]-5-phenyl-pentanamide # data_024 # _chem_comp.id 024 _chem_comp.name "4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 Br N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-20 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 454.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 024 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 024 S1 S1 S 0 1 Y N N 44.651 14.074 0.621 1.043 2.247 0.427 S1 024 1 024 C2 C2 C 0 1 Y N N 44.790 15.482 1.571 2.782 1.888 0.245 C2 024 2 024 C3 C3 C 0 1 Y N N 45.694 15.246 2.640 2.802 0.495 0.304 C3 024 3 024 C4 C4 C 0 1 Y N N 46.229 13.927 2.620 1.613 -0.168 0.477 C4 024 4 024 C5 C5 C 0 1 Y N N 45.734 13.135 1.547 0.447 0.571 0.579 C5 024 5 024 C6 C6 C 0 1 N N N 44.057 16.643 1.248 3.861 2.786 0.076 C6 024 6 024 O7 O7 O 0 1 N N N 43.498 16.680 0.150 4.996 2.359 -0.033 O7 024 7 024 O8 O8 O 0 1 N N N 43.981 17.581 2.036 3.633 4.116 0.035 O8 024 8 024 C9 C9 C 0 1 Y N N 46.016 11.711 1.183 -0.939 0.094 0.765 C9 024 9 024 C10 C10 C 0 1 Y N N 47.261 11.037 1.445 -1.988 0.708 0.082 C10 024 10 024 C11 C11 C 0 1 Y N N 47.405 9.664 1.072 -3.285 0.250 0.257 C11 024 11 024 C12 C12 C 0 1 Y N N 46.329 8.956 0.440 -3.538 -0.809 1.121 C12 024 12 024 C13 C13 C 0 1 Y N N 45.095 9.613 0.173 -2.498 -1.414 1.803 C13 024 13 024 C14 C14 C 0 1 Y N N 44.949 10.980 0.549 -1.203 -0.970 1.630 C14 024 14 024 BR19 BR19 BR 0 0 N N N 47.477 13.332 3.945 1.569 -2.056 0.574 BR19 024 15 024 O20 O20 O 0 1 N N N 46.063 16.174 3.649 3.971 -0.188 0.199 O20 024 16 024 C21 C21 C 0 1 N N N 47.249 16.932 3.412 4.166 -0.462 -1.190 C21 024 17 024 C22 C22 C 0 1 N N N 47.651 17.592 4.727 5.453 -1.223 -1.376 C22 024 18 024 O25 O25 O 0 1 N N N 46.877 17.525 5.697 5.844 -1.590 -2.606 O25 024 19 024 O26 O26 O 0 1 N N N 48.732 18.166 4.783 6.134 -1.503 -0.417 O26 024 20 024 N27 N27 N 0 1 N N N 48.621 8.965 1.342 -4.339 0.858 -0.429 N27 024 21 024 C28 C28 C 0 1 N N N 49.155 7.765 1.857 -5.711 0.379 -0.238 C28 024 22 024 C30 C30 C 0 1 N N N 50.680 7.822 2.038 -6.694 1.509 -0.551 C30 024 23 024 C31 C31 C 0 1 N N N 51.158 6.452 2.580 -8.126 1.009 -0.352 C31 024 24 024 C32 C32 C 0 1 N N N 50.428 6.046 3.893 -8.389 -0.171 -1.290 C32 024 25 024 C33 C33 C 0 1 N N N 48.879 6.119 3.778 -7.406 -1.301 -0.976 C33 024 26 024 C34 C34 C 0 1 N N N 48.424 7.470 3.193 -5.974 -0.801 -1.176 C34 024 27 024 HO8 HO8 H 0 1 N N N 43.452 18.272 1.656 4.492 4.543 -0.084 HO8 024 28 024 H10 H10 H 0 1 N N N 48.077 11.563 1.918 -1.790 1.530 -0.589 H10 024 29 024 H12 H12 H 0 1 N N N 46.456 7.919 0.165 -4.549 -1.161 1.261 H12 024 30 024 H13 H13 H 0 1 N N N 44.284 9.085 -0.306 -2.700 -2.237 2.472 H13 024 31 024 H14 H14 H 0 1 N N N 44.013 11.481 0.353 -0.393 -1.446 2.164 H14 024 32 024 H211 1H21 H 0 0 N N N 47.069 17.694 2.640 4.216 0.477 -1.741 H211 024 33 024 H212 2H21 H 0 0 N N N 48.055 16.271 3.060 3.334 -1.059 -1.563 H212 024 34 024 HO25 HO25 H 0 0 N N N 47.261 17.975 6.440 6.670 -2.079 -2.726 HO25 024 35 024 HN27 HN27 H 0 0 N N N 48.991 8.921 0.414 -4.163 1.597 -1.032 HN27 024 36 024 H28 H28 H 0 1 N N N 48.988 6.949 1.139 -5.843 0.058 0.795 H28 024 37 024 H301 1H30 H 0 0 N N N 50.947 8.622 2.744 -6.506 2.349 0.117 H301 024 38 024 H302 2H30 H 0 0 N N N 51.163 8.031 1.072 -6.561 1.830 -1.584 H302 024 39 024 H311 1H31 H 0 0 N N N 52.232 6.534 2.803 -8.258 0.688 0.682 H311 024 40 024 H312 2H31 H 0 0 N N N 50.957 5.685 1.817 -8.826 1.814 -0.575 H312 024 41 024 H321 1H32 H 0 0 N N N 50.735 6.757 4.674 -9.409 -0.527 -1.148 H321 024 42 024 H322 2H32 H 0 0 N N N 50.707 5.010 4.137 -8.257 0.150 -2.323 H322 024 43 024 H331 1H33 H 0 0 N N N 48.450 6.014 4.785 -7.538 -1.622 0.057 H331 024 44 024 H332 2H33 H 0 0 N N N 48.533 5.311 3.117 -7.594 -2.141 -1.645 H332 024 45 024 H341 1H34 H 0 0 N N N 47.342 7.426 3.002 -5.842 -0.480 -2.209 H341 024 46 024 H342 2H34 H 0 0 N N N 48.655 8.269 3.913 -5.274 -1.606 -0.953 H342 024 47 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 024 S1 C2 SING Y N 1 024 S1 C5 SING Y N 2 024 C2 C3 DOUB Y N 3 024 C2 C6 SING N N 4 024 C3 C4 SING Y N 5 024 C3 O20 SING N N 6 024 C4 C5 DOUB Y N 7 024 C4 BR19 SING N N 8 024 C5 C9 SING N N 9 024 C6 O7 DOUB N N 10 024 C6 O8 SING N N 11 024 O8 HO8 SING N N 12 024 C9 C10 SING Y N 13 024 C9 C14 DOUB Y N 14 024 C10 C11 DOUB Y N 15 024 C10 H10 SING N N 16 024 C11 C12 SING Y N 17 024 C11 N27 SING N N 18 024 C12 C13 DOUB Y N 19 024 C12 H12 SING N N 20 024 C13 C14 SING Y N 21 024 C13 H13 SING N N 22 024 C14 H14 SING N N 23 024 O20 C21 SING N N 24 024 C21 C22 SING N N 25 024 C21 H211 SING N N 26 024 C21 H212 SING N N 27 024 C22 O25 SING N N 28 024 C22 O26 DOUB N N 29 024 O25 HO25 SING N N 30 024 N27 C28 SING N N 31 024 N27 HN27 SING N N 32 024 C28 C30 SING N N 33 024 C28 C34 SING N N 34 024 C28 H28 SING N N 35 024 C30 C31 SING N N 36 024 C30 H301 SING N N 37 024 C30 H302 SING N N 38 024 C31 C32 SING N N 39 024 C31 H311 SING N N 40 024 C31 H312 SING N N 41 024 C32 C33 SING N N 42 024 C32 H321 SING N N 43 024 C32 H322 SING N N 44 024 C33 C34 SING N N 45 024 C33 H331 SING N N 46 024 C33 H332 SING N N 47 024 C34 H341 SING N N 48 024 C34 H342 SING N N 49 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 024 SMILES ACDLabs 10.04 O=C(O)c3sc(c1cc(ccc1)NC2CCCCC2)c(Br)c3OCC(=O)O 024 SMILES_CANONICAL CACTVS 3.341 OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2 024 SMILES CACTVS 3.341 OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2 024 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br 024 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br 024 InChI InChI 1.02b InChI=1/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)/f/h22,24H 024 InChIKey InChI 1.02b RXDVFLTWXCTCEX-VVKINWOJCL # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 024 "SYSTEMATIC NAME" ACDLabs 10.04 "4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid" 024 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-bromo-3-(carboxymethyloxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid" # data_028 # _chem_comp.id 028 _chem_comp.name "(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H18 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-28 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 276.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 028 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 028 CAA CAA C 0 1 N N N 27.379 46.249 12.998 6.665 0.062 0.077 CAA 028 1 028 CAI CAI C 0 1 N N N 28.075 46.216 11.636 5.408 0.790 -0.403 CAI 028 2 028 CAJ CAJ C 0 1 N N N 28.970 47.444 11.468 4.169 0.113 0.188 CAJ 028 3 028 CAK CAK C 0 1 N N N 29.729 47.389 10.142 2.912 0.841 -0.292 CAK 028 4 028 CAL CAL C 0 1 N N N 28.740 47.240 8.988 1.674 0.164 0.299 CAL 028 5 028 CAM CAM C 0 1 N N N 29.436 47.260 7.625 0.417 0.892 -0.181 CAM 028 6 028 CAN CAN C 0 1 N N N 28.424 46.752 6.598 -0.822 0.215 0.411 CAN 028 7 028 PAO PAO P 0 1 N N N 27.276 48.084 5.967 -2.320 1.082 -0.161 PAO 028 8 028 OAE OAE O 0 1 N N N 27.636 48.423 4.436 -2.451 0.926 -1.627 OAE 028 9 028 OAF OAF O 0 1 N N N 25.855 47.331 5.939 -3.613 0.454 0.563 OAF 028 10 028 OAB OAB O 0 1 N N N 27.250 49.301 6.810 -2.207 2.646 0.204 OAB 028 11 028 PAP PAP P 0 1 N N N 29.271 45.856 5.207 -0.881 -1.524 -0.133 PAP 028 12 028 OAG OAG O 0 1 N N N 30.714 45.359 5.723 0.442 -2.290 0.372 OAG 028 13 028 OAH OAH O 0 1 N N N 28.323 44.559 5.111 -2.184 -2.236 0.489 OAH 028 14 028 OAC OAC O 0 1 N N N 29.351 46.630 3.951 -0.948 -1.577 -1.611 OAC 028 15 028 OAD OAD O 0 1 N N N 27.648 45.720 7.215 -0.757 0.266 1.837 OAD 028 16 028 HAA1 1HAA H 0 0 N N N 28.135 46.257 13.797 7.547 0.545 -0.345 HAA1 028 17 028 HAA2 2HAA H 0 0 N N N 26.759 47.155 13.071 6.714 0.101 1.165 HAA2 028 18 028 HAA3 3HAA H 0 0 N N N 26.742 45.359 13.106 6.629 -0.978 -0.248 HAA3 028 19 028 HAI1 1HAI H 0 0 N N N 28.691 45.307 11.566 5.443 1.830 -0.078 HAI1 028 20 028 HAI2 2HAI H 0 0 N N N 27.312 46.217 10.844 5.358 0.751 -1.492 HAI2 028 21 028 HAJ1 1HAJ H 0 0 N N N 28.344 48.348 11.485 4.134 -0.927 -0.137 HAJ1 028 22 028 HAJ2 2HAJ H 0 0 N N N 29.700 47.463 12.291 4.219 0.152 1.276 HAJ2 028 23 028 HAK1 1HAK H 0 0 N N N 30.305 48.317 10.012 2.948 1.881 0.033 HAK1 028 24 028 HAK2 2HAK H 0 0 N N N 30.413 46.527 10.149 2.863 0.802 -1.380 HAK2 028 25 028 HAL1 1HAL H 0 0 N N N 28.214 46.280 9.099 1.638 -0.876 -0.026 HAL1 028 26 028 HAL2 2HAL H 0 0 N N N 28.043 48.090 9.026 1.723 0.203 1.387 HAL2 028 27 028 HAM1 1HAM H 0 0 N N N 29.754 48.283 7.374 0.452 1.932 0.144 HAM1 028 28 028 HAM2 2HAM H 0 0 N N N 30.335 46.626 7.635 0.367 0.853 -1.269 HAM2 028 29 028 HOAF HOAF H 0 0 N N N 25.557 47.183 6.829 -4.448 0.868 0.305 HOAF 028 30 028 HOAB HOAB H 0 0 N N N 27.244 49.052 7.727 -2.118 2.823 1.151 HOAB 028 31 028 HOAG HOAG H 0 0 N N N 31.300 45.261 4.981 0.551 -2.295 1.333 HOAG 028 32 028 HOAH HOAH H 0 0 N N N 28.136 44.370 4.199 -2.280 -3.166 0.241 HOAH 028 33 028 HOAD HOAD H 0 0 N N N 27.476 45.032 6.583 -0.723 1.163 2.197 HOAD 028 34 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 028 CAA CAI SING N N 1 028 CAA HAA1 SING N N 2 028 CAA HAA2 SING N N 3 028 CAA HAA3 SING N N 4 028 CAI CAJ SING N N 5 028 CAI HAI1 SING N N 6 028 CAI HAI2 SING N N 7 028 CAJ CAK SING N N 8 028 CAJ HAJ1 SING N N 9 028 CAJ HAJ2 SING N N 10 028 CAK CAL SING N N 11 028 CAK HAK1 SING N N 12 028 CAK HAK2 SING N N 13 028 CAL CAM SING N N 14 028 CAL HAL1 SING N N 15 028 CAL HAL2 SING N N 16 028 CAM CAN SING N N 17 028 CAM HAM1 SING N N 18 028 CAM HAM2 SING N N 19 028 CAN PAP SING N N 20 028 CAN PAO SING N N 21 028 CAN OAD SING N N 22 028 PAO OAE DOUB N N 23 028 PAO OAF SING N N 24 028 PAO OAB SING N N 25 028 OAF HOAF SING N N 26 028 OAB HOAB SING N N 27 028 PAP OAC DOUB N N 28 028 PAP OAH SING N N 29 028 PAP OAG SING N N 30 028 OAG HOAG SING N N 31 028 OAH HOAH SING N N 32 028 OAD HOAD SING N N 33 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 028 SMILES ACDLabs 10.04 O=P(O)(O)C(O)(CCCCCC)P(=O)(O)O 028 SMILES_CANONICAL CACTVS 3.341 CCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O 028 SMILES CACTVS 3.341 CCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O 028 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O 028 SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O 028 InChI InChI 1.02b InChI=1/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H 028 InChIKey InChI 1.02b IJEGNOYPWRBKAE-BZMATWFHCP # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 028 "SYSTEMATIC NAME" ACDLabs 10.04 "(1-hydroxyheptane-1,1-diyl)bis(phosphonic acid)" 028 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-hydroxy-1-phosphono-heptyl)phosphonic acid" # data_031 # _chem_comp.id 031 _chem_comp.name "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-22 _chem_comp.pdbx_modified_date 2009-06-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 601.711 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 031 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3H5B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 031 O39 O39 O 0 1 N N N 10.787 17.330 20.637 -6.843 1.730 -3.316 O39 031 1 031 C40 C40 C 0 1 N N N 10.033 16.701 19.606 -8.224 1.620 -2.965 C40 031 2 031 C2 C2 C 0 1 Y N N 11.769 18.079 20.077 -5.943 1.708 -2.298 C2 031 3 031 C3 C3 C 0 1 Y N N 12.217 17.856 18.786 -6.380 1.577 -0.988 C3 031 4 031 C4 C4 C 0 1 Y N N 13.307 18.559 18.263 -5.464 1.555 0.046 C4 031 5 031 C5 C5 C 0 1 Y N N 13.946 19.516 19.038 -4.112 1.663 -0.225 C5 031 6 031 C6 C6 C 0 1 Y N N 13.485 19.703 20.325 -3.674 1.794 -1.530 C6 031 7 031 C7 C7 C 0 1 Y N N 12.442 18.993 20.882 -4.586 1.811 -2.567 C7 031 8 031 S8 S8 S 0 1 N N N 15.273 20.503 18.459 -2.945 1.635 1.095 S8 031 9 031 O9 O9 O 0 1 N N N 16.172 20.856 19.606 -1.836 2.412 0.667 O9 031 10 031 O10 O10 O 0 1 N N N 16.039 19.715 17.448 -3.676 1.912 2.282 O10 031 11 031 N11 N11 N 0 1 N N N 14.747 21.888 17.804 -2.400 0.078 1.235 N11 031 12 031 C12 C12 C 0 1 N N N 13.728 21.728 16.789 -3.006 -0.826 2.216 C12 031 13 031 C13 C13 C 0 1 N N R 13.791 22.866 15.778 -3.728 -1.961 1.487 C13 031 14 031 C14 C14 C 0 1 N N N 15.219 23.147 15.295 -4.424 -2.892 2.503 C14 031 15 031 N15 N15 N 0 1 N N N 13.060 22.530 14.552 -4.803 -1.422 0.646 N15 031 16 031 C45 C45 C 0 1 N N N 13.888 22.013 13.672 -6.005 -1.588 1.226 C45 031 17 031 O46 O46 O 0 1 N N N 13.522 21.376 12.702 -7.061 -1.228 0.750 O46 031 18 031 C47 C47 C 0 1 N N N 15.334 22.311 14.023 -5.847 -2.291 2.559 C47 031 19 031 C16 C16 C 0 1 N N N 14.474 22.935 18.785 -1.312 -0.397 0.377 C16 031 20 031 C17 C17 C 0 1 N N R 15.257 24.177 18.423 0.020 -0.251 1.115 C17 031 21 031 O18 O18 O 0 1 N N N 14.788 25.402 18.935 0.031 -1.116 2.253 O18 031 22 031 C19 C19 C 0 1 N N S 16.762 24.045 18.552 1.168 -0.629 0.176 C19 031 23 031 N20 N20 N 0 1 N N N 17.383 25.091 17.746 2.447 -0.376 0.843 N20 031 24 031 C21 C21 C 0 1 N N N 18.266 24.967 16.770 3.555 -0.142 0.111 C21 031 25 031 O22 O22 O 0 1 N N N 18.526 23.898 16.213 3.491 -0.141 -1.103 O22 031 26 031 O23 O23 O 0 1 N N N 18.898 26.112 16.399 4.731 0.090 0.723 O23 031 27 031 C24 C24 C 0 1 N N N 21.074 25.283 15.673 7.179 -0.150 0.562 C24 031 28 031 C25 C25 C 0 1 N N R 19.757 25.941 15.272 5.881 0.334 -0.128 C25 031 29 031 C26 C26 C 0 1 N N N 20.174 27.341 14.796 6.097 1.848 -0.322 C26 031 30 031 C27 C27 C 0 1 N N R 21.323 27.716 15.729 7.618 2.081 -0.337 C27 031 31 031 O28 O28 O 0 1 N N N 20.843 28.142 17.002 7.982 2.836 0.838 O28 031 32 031 C29 C29 C 0 1 N N N 21.878 27.807 17.931 9.348 2.474 1.128 C29 031 33 031 C30 C30 C 0 1 N N N 22.435 26.463 17.451 9.416 0.952 0.871 C30 031 34 031 C31 C31 C 0 1 N N S 22.060 26.407 15.971 8.276 0.689 -0.135 C31 031 35 031 C32 C32 C 0 1 N N N 17.187 24.191 20.013 1.065 -2.112 -0.184 C32 031 36 031 C33 C33 C 0 1 Y N N 19.536 24.964 20.493 1.836 -2.357 -2.553 C33 031 37 031 C34 C34 C 0 1 Y N N 20.903 24.752 20.543 2.804 -2.673 -3.488 C34 031 38 031 C35 C35 C 0 1 Y N N 21.382 23.464 20.394 4.054 -3.093 -3.074 C35 031 39 031 C36 C36 C 0 1 Y N N 20.532 22.422 20.055 4.336 -3.197 -1.724 C36 031 40 031 C37 C37 C 0 1 Y N N 19.165 22.637 19.930 3.369 -2.881 -0.789 C37 031 41 031 C38 C38 C 0 1 Y N N 18.686 23.925 20.140 2.120 -2.456 -1.204 C38 031 42 031 H40 H40 H 0 1 N N N 9.002 16.539 19.952 -8.392 0.676 -2.445 H40 031 43 031 H40A H40A H 0 0 N N N 10.023 17.345 18.714 -8.500 2.448 -2.312 H40A 031 44 031 H40B H40B H 0 0 N N N 10.492 15.733 19.355 -8.832 1.650 -3.868 H40B 031 45 031 H3 H3 H 0 1 N N N 11.715 17.124 18.171 -7.436 1.494 -0.776 H3 031 46 031 H4 H4 H 0 1 N N N 13.650 18.358 17.259 -5.803 1.453 1.066 H4 031 47 031 H6 H6 H 0 1 N N N 13.971 20.451 20.934 -2.618 1.879 -1.739 H6 031 48 031 H7 H7 H 0 1 N N N 12.156 19.142 21.913 -4.244 1.909 -3.587 H7 031 49 031 H12 H12 H 0 1 N N N 13.889 20.774 16.266 -2.228 -1.242 2.856 H12 031 50 031 H12A H12A H 0 0 N N N 12.741 21.739 17.274 -3.722 -0.273 2.825 H12A 031 51 031 H13 H13 H 0 1 N N N 13.365 23.730 16.309 -3.022 -2.527 0.879 H13 031 52 031 H14 H14 H 0 1 N N N 15.373 24.217 15.090 -4.448 -3.919 2.139 H14 031 53 031 H14A H14A H 0 0 N N N 15.981 22.890 16.045 -3.938 -2.838 3.478 H14A 031 54 031 HN15 HN15 H 0 0 N N N 12.081 22.673 14.408 -4.665 -1.001 -0.216 HN15 031 55 031 H47 H47 H 0 1 N N N 15.840 22.865 13.219 -6.591 -3.080 2.665 H47 031 56 031 H47A H47A H 0 0 N N N 15.938 21.402 14.160 -5.927 -1.577 3.379 H47A 031 57 031 H16 H16 H 0 1 N N N 13.399 23.166 18.786 -1.476 -1.445 0.127 H16 031 58 031 H16A H16A H 0 0 N N N 14.774 22.589 19.785 -1.286 0.195 -0.539 H16A 031 59 031 H17 H17 H 0 1 N N N 15.035 24.237 17.347 0.143 0.781 1.442 H17 031 60 031 HO18 HO18 H 0 0 N N N 14.682 25.333 19.877 -0.074 -2.053 2.036 HO18 031 61 031 H19 H19 H 0 1 N N N 17.081 23.053 18.201 1.107 -0.029 -0.732 H19 031 62 031 HN20 HN20 H 0 0 N N N 17.103 26.027 17.961 2.498 -0.377 1.812 HN20 031 63 031 H24 H24 H 0 1 N N N 20.931 24.654 16.564 7.151 0.064 1.631 H24 031 64 031 H24A H24A H 0 0 N N N 21.450 24.635 14.867 7.339 -1.214 0.388 H24A 031 65 031 H25 H25 H 0 1 N N N 19.221 25.337 14.525 5.753 -0.162 -1.091 H25 031 66 031 H26 H26 H 0 1 N N N 20.498 27.328 13.745 5.662 2.169 -1.268 H26 031 67 031 H26A H26A H 0 0 N N N 19.346 28.064 14.833 5.644 2.398 0.503 H26A 031 68 031 H27 H27 H 0 1 N N N 21.927 28.523 15.288 7.946 2.557 -1.260 H27 031 69 031 H29 H29 H 0 1 N N N 22.664 28.577 17.937 10.031 3.002 0.462 H29 031 70 031 H29A H29A H 0 0 N N N 21.497 27.746 18.961 9.587 2.695 2.168 H29A 031 71 031 H30 H30 H 0 1 N N N 23.525 26.411 17.588 10.378 0.681 0.436 H30 031 72 031 H30A H30A H 0 0 N N N 22.026 25.614 18.019 9.247 0.401 1.796 H30A 031 73 031 H31 H31 H 0 1 N N N 22.954 26.246 15.351 8.619 0.242 -1.068 H31 031 74 031 H32 H32 H 0 1 N N N 16.966 25.212 20.358 1.215 -2.715 0.711 H32 031 75 031 H32A H32A H 0 0 N N N 16.634 23.466 20.628 0.078 -2.318 -0.600 H32A 031 76 031 H33 H33 H 0 1 N N N 19.131 25.937 20.728 0.859 -2.030 -2.876 H33 031 77 031 H34 H34 H 0 1 N N N 21.583 25.577 20.696 2.584 -2.591 -4.542 H34 031 78 031 H35 H35 H 0 1 N N N 22.433 23.266 20.544 4.811 -3.339 -3.804 H35 031 79 031 H36 H36 H 0 1 N N N 20.936 21.435 19.887 5.313 -3.526 -1.401 H36 031 80 031 H37 H37 H 0 1 N N N 18.495 21.828 19.677 3.589 -2.963 0.265 H37 031 81 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 031 C40 O39 SING N N 1 031 C2 O39 SING N N 2 031 C40 H40 SING N N 3 031 C40 H40A SING N N 4 031 C40 H40B SING N N 5 031 C3 C2 DOUB Y N 6 031 C2 C7 SING Y N 7 031 C4 C3 SING N N 8 031 C3 H3 SING Y N 9 031 C4 C5 DOUB Y N 10 031 C4 H4 SING N N 11 031 S8 C5 SING Y N 12 031 C5 C6 SING Y N 13 031 C6 C7 DOUB N N 14 031 C6 H6 SING N N 15 031 C7 H7 SING N N 16 031 O10 S8 DOUB N N 17 031 N11 S8 SING N N 18 031 S8 O9 DOUB N N 19 031 C12 N11 SING N N 20 031 N11 C16 SING N N 21 031 C13 C12 SING N N 22 031 C12 H12 SING N N 23 031 C12 H12A SING N N 24 031 N15 C13 SING N N 25 031 C14 C13 SING N N 26 031 C13 H13 SING N N 27 031 C47 C14 SING N N 28 031 C14 H14 SING N N 29 031 C14 H14A SING N N 30 031 C45 N15 SING N N 31 031 N15 HN15 SING N N 32 031 O46 C45 DOUB N N 33 031 C45 C47 SING N N 34 031 C47 H47 SING N N 35 031 C47 H47A SING N N 36 031 C17 C16 SING N N 37 031 C16 H16 SING N N 38 031 C16 H16A SING N N 39 031 C17 C19 SING N N 40 031 C17 O18 SING N N 41 031 C17 H17 SING N N 42 031 O18 HO18 SING N N 43 031 N20 C19 SING N N 44 031 C19 C32 SING N N 45 031 C19 H19 SING N N 46 031 C21 N20 SING N N 47 031 N20 HN20 SING N N 48 031 O22 C21 DOUB N N 49 031 O23 C21 SING N N 50 031 C25 O23 SING N N 51 031 C25 C24 SING N N 52 031 C24 C31 SING N N 53 031 C24 H24 SING N N 54 031 C24 H24A SING N N 55 031 C26 C25 SING N N 56 031 C25 H25 SING N N 57 031 C26 C27 SING N N 58 031 C26 H26 SING N N 59 031 C26 H26A SING N N 60 031 C27 C31 SING N N 61 031 C27 O28 SING N N 62 031 C27 H27 SING N N 63 031 O28 C29 SING N N 64 031 C30 C29 SING N N 65 031 C29 H29 SING N N 66 031 C29 H29A SING N N 67 031 C31 C30 SING N N 68 031 C30 H30 SING N N 69 031 C30 H30A SING N N 70 031 C31 H31 SING N N 71 031 C32 C38 SING N N 72 031 C32 H32 SING N N 73 031 C32 H32A SING N N 74 031 C38 C33 DOUB Y N 75 031 C33 C34 SING N N 76 031 C33 H33 SING N N 77 031 C35 C34 DOUB Y N 78 031 C34 H34 SING N N 79 031 C36 C35 SING Y N 80 031 C35 H35 SING N N 81 031 C37 C36 DOUB Y N 82 031 C36 H36 SING Y N 83 031 C37 C38 SING N N 84 031 C37 H37 SING Y N 85 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 031 SMILES ACDLabs 10.04 O=C1NC(CC1)CN(S(=O)(=O)c2ccc(OC)cc2)CC(O)C(NC(=O)OC4CC3C(OCC3)C4)Cc5ccccc5 031 InChI InChI 1.02b ;InChI=1/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1/f/h31-32H ; 031 InChIKey InChI 1.02b RPIALZPTIFOQGC-GOKCGCKBDU 031 SMILES_CANONICAL CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CCO[C@@H]4C3)C[C@H]5CCC(=O)N5 031 SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4CCO[CH]4C3)C[CH]5CCC(=O)N5 031 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)S(=O)(=O)[N@@](C[C@H]2CCC(=O)N2)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@@H]4C[C@@H]5CCO[C@@H]5C4)O 031 SMILES "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)S(=O)(=O)N(CC2CCC(=O)N2)CC(C(Cc3ccccc3)NC(=O)OC4CC5CCOC5C4)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 031 "SYSTEMATIC NAME" ACDLabs 10.04 "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate" 031 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[[(2R)-5-oxopyrrolidin-2-yl]methyl]amino]-1-phenyl-butan-2-yl]carbamate" # data_033 # _chem_comp.id 033 _chem_comp.name "N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms WAY033 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-10 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 492.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 033 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZTQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 033 C1 C1 C 0 1 Y N N 24.960 72.575 49.649 10.944 -0.747 0.401 C1 033 1 033 C2 C2 C 0 1 Y N N 24.840 71.279 49.037 9.840 -1.038 1.152 C2 033 2 033 C3 C3 C 0 1 Y N N 24.212 71.182 47.753 8.572 -0.692 0.681 C3 033 3 033 C4 C4 C 0 1 Y N N 23.691 72.330 47.078 8.433 -0.048 -0.563 C4 033 4 033 C5 C5 C 0 1 Y N N 23.822 73.628 47.704 9.570 0.238 -1.309 C5 033 5 033 C6 C6 C 0 1 Y N N 24.450 73.745 48.989 10.813 -0.112 -0.825 C6 033 6 033 C7 C7 C 0 1 N N N 16.129 69.405 33.063 -7.684 -1.876 0.072 C7 033 7 033 C8 C8 C 0 1 N N N 16.487 68.866 31.679 -7.965 -2.062 -1.420 C8 033 8 033 C9 C9 C 0 1 N N N 15.963 70.941 32.988 -7.531 -3.246 0.736 C9 033 9 033 C11 C11 C 0 1 Y N N 23.974 70.051 46.962 7.214 -0.841 1.205 C11 033 10 033 C12 C12 C 0 1 Y N N 23.317 70.664 45.841 6.390 -0.302 0.269 C12 033 11 033 O13 O13 O 0 1 Y N N 23.145 72.030 45.897 7.118 0.165 -0.766 O13 033 12 033 C14 C14 C 0 1 N N N 22.897 69.851 44.773 4.926 -0.233 0.373 C14 033 13 033 N15 N15 N 0 1 N N N 21.988 70.425 43.897 4.206 0.331 -0.618 N15 033 14 033 C16 C16 C 0 1 Y N N 21.564 69.867 42.701 2.827 0.501 -0.470 C16 033 15 033 O17 O17 O 0 1 N N N 23.335 68.689 44.654 4.363 -0.684 1.352 O17 033 16 033 C18 C18 C 0 1 Y N N 21.742 70.647 41.518 1.993 0.399 -1.577 C18 033 17 033 C19 C19 C 0 1 Y N N 21.329 70.139 40.253 0.632 0.562 -1.433 C19 033 18 033 C20 C20 C 0 1 Y N N 20.728 68.832 40.140 0.093 0.838 -0.177 C20 033 19 033 C21 C21 C 0 1 Y N N 20.554 68.055 41.335 0.931 0.939 0.932 C21 033 20 033 C22 C22 C 0 1 Y N N 20.964 68.558 42.605 2.292 0.771 0.784 C22 033 21 033 C27 C27 C 0 1 Y N N 20.288 68.313 38.785 -1.371 1.018 -0.020 C27 033 22 033 C28 C28 C 0 1 Y N N 21.144 68.437 37.625 -2.026 0.489 1.091 C28 033 23 033 C29 C29 C 0 1 Y N N 20.718 67.958 36.340 -3.387 0.663 1.234 C29 033 24 033 C30 C30 C 0 1 Y N N 19.428 67.344 36.202 -4.104 1.352 0.272 C30 033 25 033 C31 C31 C 0 1 Y N N 18.575 67.212 37.347 -3.460 1.879 -0.833 C31 033 26 033 C32 C32 C 0 1 Y N N 18.999 67.689 38.624 -2.098 1.715 -0.984 C32 033 27 033 S37 S37 S 0 1 N N N 18.875 66.762 34.592 -5.843 1.565 0.458 S37 033 28 033 N38 N38 N 0 1 N N N 17.367 67.528 34.167 -6.581 0.278 -0.277 N38 033 29 033 O39 O39 O 0 1 N N N 19.772 67.206 33.568 -6.179 2.702 -0.325 O39 033 30 033 O40 O40 O 0 1 N N N 18.561 65.363 34.614 -6.104 1.418 1.847 O40 033 31 033 C41 C41 C 0 1 N N S 17.226 69.004 34.073 -6.394 -1.075 0.252 C41 033 32 033 C42 C42 C 0 1 N N N 16.918 69.584 35.446 -5.272 -1.754 -0.490 C42 033 33 033 O45 O45 O 0 1 N N N 15.795 69.482 35.973 -4.690 -1.169 -1.372 O45 033 34 033 O50 O50 O 0 1 N N N 17.814 70.144 36.085 -4.921 -3.010 -0.173 O50 033 35 033 H1 H1 H 0 1 N N N 25.438 72.670 50.613 11.926 -1.014 0.765 H1 033 36 033 H2 H2 H 0 1 N N N 25.215 70.397 49.535 9.948 -1.533 2.106 H2 033 37 033 H5 H5 H 0 1 N N N 23.447 74.509 47.204 9.480 0.731 -2.265 H5 033 38 033 H6 H6 H 0 1 N N N 24.539 74.713 49.460 11.694 0.112 -1.408 H6 033 39 033 H7 H7 H 0 1 N N N 15.177 68.972 33.404 -8.513 -1.340 0.534 H7 033 40 033 H81 1H8 H 0 1 N N N 15.700 68.177 31.339 -7.137 -2.598 -1.882 H81 033 41 033 H82 2H8 H 0 1 N N N 17.446 68.330 31.731 -8.885 -2.633 -1.549 H82 033 42 033 H83 3H8 H 0 1 N N N 16.573 69.703 30.970 -8.075 -1.086 -1.893 H83 033 43 033 H91 1H9 H 0 1 N N N 15.031 71.183 32.457 -6.702 -3.783 0.274 H91 033 44 033 H92 2H9 H 0 1 N N N 16.817 71.376 32.448 -7.330 -3.114 1.800 H92 033 45 033 H93 3H9 H 0 1 N N N 15.924 71.356 34.006 -8.450 -3.817 0.608 H93 033 46 033 H11 H11 H 0 1 N N N 24.215 69.014 47.143 6.926 -1.289 2.144 H11 033 47 033 H15 H15 H 0 1 N N N 21.607 71.315 44.149 4.646 0.619 -1.433 H15 033 48 033 H18 H18 H 0 1 N N N 22.192 71.627 41.583 2.411 0.189 -2.551 H18 033 49 033 H19 H19 H 0 1 N N N 21.468 70.740 39.367 -0.016 0.482 -2.293 H19 033 50 033 H21 H21 H 0 1 N N N 20.106 67.075 41.271 0.516 1.149 1.906 H21 033 51 033 H22 H22 H 0 1 N N N 20.826 67.960 43.494 2.942 0.850 1.643 H22 033 52 033 H28 H28 H 0 1 N N N 22.116 68.896 37.727 -1.468 -0.052 1.841 H28 033 53 033 H29 H29 H 0 1 N N N 21.365 68.059 35.481 -3.896 0.254 2.095 H29 033 54 033 H31 H31 H 0 1 N N N 17.605 66.749 37.243 -4.023 2.419 -1.579 H31 033 55 033 H32 H32 H 0 1 N N N 18.347 67.581 39.478 -1.596 2.126 -1.847 H32 033 56 033 H38 H38 H 0 1 N N N 17.140 67.181 33.257 -7.138 0.420 -1.059 H38 033 57 033 H41 H41 H 0 1 N N N 18.180 69.415 33.710 -6.146 -1.019 1.312 H41 033 58 033 H50 H50 H 0 1 N N N 17.476 70.422 36.928 -4.201 -3.446 -0.649 H50 033 59 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 033 C1 C2 DOUB Y N 1 033 C1 C6 SING Y N 2 033 C1 H1 SING N N 3 033 C2 C3 SING Y N 4 033 C2 H2 SING N N 5 033 C3 C4 DOUB Y N 6 033 C3 C11 SING Y N 7 033 C4 C5 SING Y N 8 033 C4 O13 SING Y N 9 033 C5 C6 DOUB Y N 10 033 C5 H5 SING N N 11 033 C6 H6 SING N N 12 033 C7 C8 SING N N 13 033 C7 C9 SING N N 14 033 C7 C41 SING N N 15 033 C7 H7 SING N N 16 033 C8 H81 SING N N 17 033 C8 H82 SING N N 18 033 C8 H83 SING N N 19 033 C9 H91 SING N N 20 033 C9 H92 SING N N 21 033 C9 H93 SING N N 22 033 C11 C12 DOUB Y N 23 033 C11 H11 SING N N 24 033 C12 O13 SING Y N 25 033 C12 C14 SING N N 26 033 C14 N15 SING N N 27 033 C14 O17 DOUB N N 28 033 N15 C16 SING N N 29 033 N15 H15 SING N N 30 033 C16 C18 SING Y N 31 033 C16 C22 DOUB Y N 32 033 C18 C19 DOUB Y N 33 033 C18 H18 SING N N 34 033 C19 C20 SING Y N 35 033 C19 H19 SING N N 36 033 C20 C21 DOUB Y N 37 033 C20 C27 SING N N 38 033 C21 C22 SING Y N 39 033 C21 H21 SING N N 40 033 C22 H22 SING N N 41 033 C27 C28 SING Y N 42 033 C27 C32 DOUB Y N 43 033 C28 C29 DOUB Y N 44 033 C28 H28 SING N N 45 033 C29 C30 SING Y N 46 033 C29 H29 SING N N 47 033 C30 C31 DOUB Y N 48 033 C30 S37 SING N N 49 033 C31 C32 SING Y N 50 033 C31 H31 SING N N 51 033 C32 H32 SING N N 52 033 S37 N38 SING N N 53 033 S37 O39 DOUB N N 54 033 S37 O40 DOUB N N 55 033 N38 C41 SING N N 56 033 N38 H38 SING N N 57 033 C41 C42 SING N N 58 033 C41 H41 SING N N 59 033 C42 O45 DOUB N N 60 033 C42 O50 SING N N 61 033 O50 H50 SING N N 62 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 033 SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C 033 SMILES_CANONICAL CACTVS 3.341 CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O 033 SMILES CACTVS 3.341 CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O 033 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3 033 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3 033 InChI InChI 1.02b InChI=1/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1/f/h27,30H 033 InChIKey InChI 1.02b HJFONKSERLWIGE-ZWXCMMRBDQ # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 033 "SYSTEMATIC NAME" ACDLabs 10.04 "N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine" 033 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[4-[4-(1-benzofuran-2-ylcarbonylamino)phenyl]phenyl]sulfonylamino]-3-methyl-butanoic acid" # data_039 # _chem_comp.id 039 _chem_comp.name 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 Cl N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PIK-39 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-16 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 450.901 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 039 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CHW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 039 CAU CAU C 0 1 N N N 50.899 16.319 31.049 -1.115 3.273 -2.834 CAU 039 1 039 OAT OAT O 0 1 N N N 49.818 16.430 31.991 -1.308 2.195 -1.915 OAT 039 2 039 CAP CAP C 0 1 Y N N 49.090 17.572 31.895 -1.150 2.710 -0.667 CAP 039 3 039 CAQ CAQ C 0 1 Y N N 49.483 18.653 31.114 -0.859 4.055 -0.502 CAQ 039 4 039 CAR CAR C 0 1 Y N N 48.696 19.803 31.069 -0.699 4.577 0.768 CAR 039 5 039 CAJ CAJ C 0 1 Y N N 47.506 19.878 31.801 -0.828 3.760 1.877 CAJ 039 6 039 CAI CAI C 0 1 Y N N 47.121 18.796 32.590 -1.119 2.418 1.721 CAI 039 7 039 CAH CAH C 0 1 Y N N 47.912 17.650 32.617 -1.287 1.888 0.450 CAH 039 8 039 NAG NAG N 0 1 Y N N 47.498 16.590 33.417 -1.582 0.527 0.289 NAG 039 9 039 CAF CAF C 0 1 Y N N 48.076 16.481 34.675 -2.872 0.119 0.263 CAF 039 10 039 OAB OAB O 0 1 N N N 48.918 17.310 34.996 -3.788 0.912 0.376 OAB 039 11 039 CAE CAE C 0 1 Y N N 47.695 15.455 35.531 -3.123 -1.318 0.092 CAE 039 12 039 CAD CAD C 0 1 Y N N 48.237 15.287 36.823 -4.416 -1.841 0.051 CAD 039 13 039 CL CL CL 0 0 N N N 49.449 16.344 37.517 -5.790 -0.791 0.204 CL 039 14 039 CAC CAC C 0 1 Y N N 47.797 14.226 37.612 -4.594 -3.199 -0.112 CAC 039 15 039 CAK CAK C 0 1 Y N N 46.848 13.337 37.152 -3.499 -4.045 -0.236 CAK 039 16 039 CAL CAL C 0 1 Y N N 46.317 13.525 35.888 -2.216 -3.548 -0.198 CAL 039 17 039 CAM CAM C 0 1 Y N N 46.730 14.565 35.063 -2.008 -2.177 -0.034 CAM 039 18 039 NAN NAN N 0 1 Y N N 46.185 14.682 33.830 -0.761 -1.646 0.009 NAN 039 19 039 CAO CAO C 0 1 Y N N 46.528 15.663 32.987 -0.569 -0.370 0.156 CAO 039 20 039 CAS CAS C 0 1 N N N 45.932 15.789 31.564 0.849 0.140 0.192 CAS 039 21 039 S6 S6 S 0 1 N N N 44.633 14.599 31.033 1.995 -1.249 0.010 S6 039 22 039 C6 C6 C 0 1 Y N N 45.208 13.048 30.330 3.531 -0.390 0.086 C6 039 23 039 C5 C5 C 0 1 Y N N 46.517 12.652 30.272 4.750 -1.085 -0.009 C5 039 24 039 N7 N7 N 0 1 Y N N 47.643 13.224 30.634 5.095 -2.384 -0.174 N7 039 25 039 C8 C8 C 0 1 Y N N 48.630 12.363 30.322 6.392 -2.487 -0.207 C8 039 26 039 N9 N9 N 0 1 Y N N 48.134 11.252 29.758 6.960 -1.256 -0.072 N9 039 27 039 C4 C4 C 0 1 Y N N 46.816 11.399 29.715 5.942 -0.344 0.052 C4 039 28 039 N3 N3 N 0 1 Y N N 45.847 10.596 29.264 5.877 0.974 0.208 N3 039 29 039 C2 C2 C 0 1 Y N N 44.594 11.001 29.319 4.713 1.582 0.299 C2 039 30 039 N1 N1 N 0 1 Y N N 44.288 12.181 29.828 3.566 0.930 0.241 N1 039 31 039 HAU1 1HAU H 0 0 N N N 51.497 15.381 31.128 -0.113 3.683 -2.708 HAU1 039 32 039 HAU2 2HAU H 0 0 N N N 51.567 17.209 31.122 -1.233 2.906 -3.853 HAU2 039 33 039 HAU3 3HAU H 0 0 N N N 50.518 16.447 30.009 -1.854 4.051 -2.640 HAU3 039 34 039 HAQ HAQ H 0 1 N N N 50.417 18.601 30.530 -0.758 4.695 -1.365 HAQ 039 35 039 HAR HAR H 0 1 N N N 49.014 20.660 30.452 -0.472 5.625 0.895 HAR 039 36 039 HAJ HAJ H 0 1 N N N 46.879 20.784 31.754 -0.702 4.172 2.867 HAJ 039 37 039 HAI HAI H 0 1 N N N 46.196 18.847 33.189 -1.219 1.783 2.589 HAI 039 38 039 HAC HAC H 0 1 N N N 48.216 14.094 38.624 -5.593 -3.609 -0.144 HAC 039 39 039 HAK HAK H 0 1 N N N 46.519 12.492 37.780 -3.657 -5.106 -0.363 HAK 039 40 039 HAL HAL H 0 1 N N N 45.543 12.829 35.524 -1.373 -4.216 -0.295 HAL 039 41 039 HAS1 1HAS H 0 0 N N N 46.764 15.766 30.823 1.002 0.846 -0.623 HAS1 039 42 039 HAS2 2HAS H 0 0 N N N 45.547 16.826 31.427 1.031 0.639 1.144 HAS2 039 43 039 H8 H8 H 0 1 N N N 49.702 12.547 30.506 6.937 -3.412 -0.325 H8 039 44 039 H9 H9 H 0 1 N N N 48.667 10.448 29.426 7.910 -1.060 -0.064 H9 039 45 039 H2 H2 H 0 1 N N N 43.792 10.348 28.936 4.695 2.655 0.425 H2 039 46 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 039 CAU OAT SING N N 1 039 CAU HAU1 SING N N 2 039 CAU HAU2 SING N N 3 039 CAU HAU3 SING N N 4 039 OAT CAP SING N N 5 039 CAP CAQ DOUB Y N 6 039 CAP CAH SING Y N 7 039 CAQ CAR SING Y N 8 039 CAQ HAQ SING N N 9 039 CAR CAJ DOUB Y N 10 039 CAR HAR SING N N 11 039 CAJ CAI SING Y N 12 039 CAJ HAJ SING N N 13 039 CAI CAH DOUB Y N 14 039 CAI HAI SING N N 15 039 CAH NAG SING N N 16 039 NAG CAF SING Y N 17 039 NAG CAO SING Y N 18 039 CAF OAB DOUB N N 19 039 CAF CAE SING Y N 20 039 CAE CAD DOUB Y N 21 039 CAE CAM SING Y N 22 039 CAD CL SING N N 23 039 CAD CAC SING Y N 24 039 CAC CAK DOUB Y N 25 039 CAC HAC SING N N 26 039 CAK CAL SING Y N 27 039 CAK HAK SING N N 28 039 CAL CAM DOUB Y N 29 039 CAL HAL SING N N 30 039 CAM NAN SING Y N 31 039 NAN CAO DOUB Y N 32 039 CAO CAS SING N N 33 039 CAS S6 SING N N 34 039 CAS HAS1 SING N N 35 039 CAS HAS2 SING N N 36 039 S6 C6 SING N N 37 039 C6 C5 DOUB Y N 38 039 C6 N1 SING Y N 39 039 C5 N7 SING Y N 40 039 C5 C4 SING Y N 41 039 N7 C8 DOUB Y N 42 039 C8 N9 SING Y N 43 039 C8 H8 SING N N 44 039 N9 C4 SING Y N 45 039 N9 H9 SING N N 46 039 C4 N3 DOUB Y N 47 039 N3 C2 SING Y N 48 039 C2 N1 DOUB Y N 49 039 C2 H2 SING N N 50 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 039 SMILES ACDLabs 10.04 Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5ncnc4c5ncn4 039 SMILES_CANONICAL CACTVS 3.341 COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45 039 SMILES CACTVS 3.341 COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45 039 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4 039 SMILES "OpenEye OEToolkits" 1.5.0 COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4 039 InChI InChI 1.02b InChI=1/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)/f/h24H 039 InChIKey InChI 1.02b UMMYTDJYDSTEMB-LQFNOIFHCE # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 039 "SYSTEMATIC NAME" ACDLabs 10.04 5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4(3H)-one 039 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-3-(2-methoxyphenyl)-2-(9H-purin-6-ylsulfanylmethyl)quinazolin-4-one # data_03R # _chem_comp.id 03R _chem_comp.name "2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H26 F2 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-01 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 532.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 03R _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2AEI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 03R C1 C1 C 0 1 Y N N 31.103 7.354 7.198 -1.366 -0.825 -0.321 C1 03R 1 03R N2 N2 N 0 1 Y N N 30.615 7.415 8.491 -1.411 0.136 0.588 N2 03R 2 03R C3 C3 C 0 1 Y N N 32.318 8.017 6.903 -0.152 -1.293 -0.801 C3 03R 3 03R O4 O4 O 0 1 N N N 30.537 6.682 6.153 -2.523 -1.356 -0.794 O4 03R 4 03R C5 C5 C 0 1 Y N N 31.294 8.112 9.469 -0.309 0.684 1.079 C5 03R 5 03R C6 C6 C 0 1 Y N N 33.017 8.722 7.892 1.030 -0.744 -0.305 C6 03R 6 03R F7 F7 F 0 1 N N N 32.769 7.962 5.687 -0.115 -2.274 -1.729 F7 03R 7 03R C8 C8 C 0 1 Y N N 29.338 6.033 6.102 -3.216 -1.806 0.282 C8 03R 8 03R C9 C9 C 0 1 Y N N 32.494 8.745 9.158 0.942 0.266 0.652 C9 03R 9 03R O10 O10 O 0 1 N N N 30.966 8.345 10.746 -0.406 1.667 2.010 O10 03R 10 03R N11 N11 N 0 1 N N N 34.174 9.364 7.572 2.271 -1.191 -0.760 N11 03R 11 03R C12 C12 C 0 1 Y N N 28.033 6.532 6.503 -4.533 -2.263 0.131 C12 03R 12 03R C13 C13 C 0 1 Y N N 29.468 4.702 5.642 -2.627 -1.812 1.538 C13 03R 13 03R F14 F14 F 0 1 N N N 33.091 9.393 10.110 2.061 0.831 1.156 F14 03R 14 03R C15 C15 C 0 1 Y N N 29.997 7.958 11.572 -1.089 2.690 1.432 C15 03R 15 03R C16 C16 C 0 1 N N S 34.555 10.741 7.844 2.991 -1.704 0.413 C16 03R 16 03R C17 C17 C 0 1 Y N N 26.931 5.640 6.453 -5.235 -2.729 1.246 C17 03R 17 03R C18 C18 C 0 1 N N N 27.773 7.859 6.862 -5.170 -2.261 -1.199 C18 03R 18 03R C19 C19 C 0 1 Y N N 28.353 3.851 5.590 -3.333 -2.270 2.632 C19 03R 19 03R C20 C20 C 0 1 Y N N 30.306 7.402 12.836 -1.647 2.527 0.175 C20 03R 20 03R C21 C21 C 0 1 Y N N 28.657 8.198 11.240 -1.222 3.901 2.099 C21 03R 21 03R C22 C22 C 0 1 N N N 35.797 10.826 8.739 4.498 -1.629 0.160 C22 03R 22 03R C23 C23 C 0 1 N N N 33.421 11.616 8.450 2.588 -3.159 0.663 C23 03R 23 03R C24 C24 C 0 1 Y N N 27.087 4.316 6.011 -4.633 -2.727 2.485 C24 03R 24 03R O25 O25 O 0 1 N N N 26.842 8.147 7.638 -6.433 -2.710 -1.341 O25 03R 25 03R O26 O26 O 0 1 N N N 28.507 8.881 6.385 -4.557 -1.855 -2.166 O26 03R 26 03R C27 C27 C 0 1 Y N N 29.282 7.079 13.762 -2.351 3.577 -0.413 C27 03R 27 03R C28 C28 C 0 1 Y N N 27.650 7.891 12.119 -1.915 4.944 1.515 C28 03R 28 03R C29 C29 C 0 1 N N N 36.745 9.604 8.815 4.921 -0.164 0.033 C29 03R 29 03R C30 C30 C 0 1 Y N N 27.959 7.342 13.369 -2.479 4.789 0.265 C30 03R 30 03R C31 C31 C 0 1 N N N 29.546 6.541 15.041 -2.956 3.408 -1.754 C31 03R 31 03R C32 C32 C 0 1 Y N N 36.619 8.782 10.036 6.406 -0.090 -0.216 C32 03R 32 03R N33 N33 N 0 1 N N N 29.137 7.167 16.161 -3.647 4.449 -2.334 N33 03R 33 03R N34 N34 N 0 1 N N N 30.212 5.385 15.249 -2.835 2.275 -2.384 N34 03R 34 03R C35 C35 C 0 1 Y N N 35.629 7.772 10.126 6.890 -0.100 -1.511 C35 03R 35 03R C36 C36 C 0 1 Y N N 37.485 8.991 11.143 7.282 -0.005 0.850 C36 03R 36 03R C37 C37 C 0 1 Y N N 35.503 6.990 11.286 8.252 -0.032 -1.739 C37 03R 37 03R C38 C38 C 0 1 Y N N 37.360 8.207 12.308 8.644 0.059 0.621 C38 03R 38 03R C39 C39 C 0 1 Y N N 36.369 7.207 12.381 9.129 0.047 -0.674 C39 03R 39 03R H11 H11 H 0 1 N N N 34.876 8.830 8.044 2.775 -0.376 -1.076 H11 03R 40 03R H13 H13 H 0 1 N N N 30.435 4.337 5.328 -1.614 -1.457 1.660 H13 03R 41 03R H16 H16 H 0 1 N N N 34.784 11.156 6.851 2.739 -1.102 1.286 H16 03R 42 03R H17 H17 H 0 1 N N N 25.955 5.985 6.760 -6.248 -3.087 1.137 H17 03R 43 03R H19 H19 H 0 1 N N N 28.463 2.840 5.228 -2.870 -2.272 3.607 H19 03R 44 03R H20 H20 H 0 1 N N N 31.338 7.221 13.099 -1.544 1.586 -0.345 H20 03R 45 03R H21 H21 H 0 1 N N N 28.414 8.630 10.280 -0.782 4.027 3.077 H21 03R 46 03R H221 1H22 H 0 0 N N N 35.393 10.921 9.758 5.030 -2.090 0.992 H221 03R 47 03R H222 2H22 H 0 0 N N N 36.399 11.665 8.359 4.738 -2.157 -0.763 H222 03R 48 03R H231 1H23 H 0 0 N N N 32.464 11.079 8.374 2.840 -3.761 -0.210 H231 03R 49 03R H232 2H23 H 0 0 N N N 33.355 12.565 7.897 3.122 -3.539 1.533 H232 03R 50 03R H233 3H23 H 0 0 N N N 33.642 11.823 9.508 1.514 -3.213 0.843 H233 03R 51 03R H24 H24 H 0 1 N N N 26.236 3.651 5.993 -5.177 -3.085 3.347 H24 03R 52 03R H26 H26 H 0 1 N N N 28.177 9.700 6.737 ? ? ? H26 03R 53 03R H28 H28 H 0 1 N N N 26.621 8.072 11.847 -2.015 5.884 2.038 H28 03R 54 03R H291 1H29 H 0 0 N N N 37.768 10.008 8.821 4.390 0.298 -0.799 H291 03R 55 03R H292 2H29 H 0 0 N N N 36.522 8.956 7.954 4.681 0.364 0.956 H292 03R 56 03R H30 H30 H 0 1 N N N 27.155 7.113 14.053 -3.021 5.607 -0.188 H30 03R 57 03R H33 H33 H 0 1 N N N 29.415 6.636 16.962 -4.043 4.338 -3.212 H33 03R 58 03R H341 1H34 H 0 0 N N N 30.410 4.986 16.145 ? ? ? H341 03R 59 03R H342 2H34 H 0 0 N N N 30.477 4.989 14.370 -3.231 2.164 -3.263 H342 03R 60 03R H35 H35 H 0 1 N N N 34.963 7.602 9.293 6.205 -0.162 -2.343 H35 03R 61 03R H36 H36 H 0 1 N N N 38.245 9.757 11.091 6.903 0.004 1.861 H36 03R 62 03R H37 H37 H 0 1 N N N 34.744 6.223 11.341 8.631 -0.042 -2.751 H37 03R 63 03R H38 H38 H 0 1 N N N 38.023 8.372 13.144 9.329 0.121 1.454 H38 03R 64 03R H39 H39 H 0 1 N N N 36.272 6.607 13.274 10.193 0.100 -0.852 H39 03R 65 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 03R C1 N2 DOUB Y N 1 03R C1 C3 SING Y N 2 03R C1 O4 SING N N 3 03R N2 C5 SING Y N 4 03R C3 C6 DOUB Y N 5 03R C3 F7 SING N N 6 03R O4 C8 SING N N 7 03R C5 C9 DOUB Y N 8 03R C5 O10 SING N N 9 03R C6 C9 SING Y N 10 03R C6 N11 SING N N 11 03R C8 C12 SING Y N 12 03R C8 C13 DOUB Y N 13 03R C9 F14 SING N N 14 03R O10 C15 SING N N 15 03R N11 C16 SING N N 16 03R N11 H11 SING N N 17 03R C12 C17 DOUB Y N 18 03R C12 C18 SING N N 19 03R C13 C19 SING Y N 20 03R C13 H13 SING N N 21 03R C15 C20 SING Y N 22 03R C15 C21 DOUB Y N 23 03R C16 C22 SING N N 24 03R C16 C23 SING N N 25 03R C16 H16 SING N N 26 03R C17 C24 SING Y N 27 03R C17 H17 SING N N 28 03R C18 O25 DOUB N N 29 03R C18 O26 SING N N 30 03R C19 C24 DOUB Y N 31 03R C19 H19 SING N N 32 03R C20 C27 DOUB Y N 33 03R C20 H20 SING N N 34 03R C21 C28 SING Y N 35 03R C21 H21 SING N N 36 03R C22 C29 SING N N 37 03R C22 H221 SING N N 38 03R C22 H222 SING N N 39 03R C23 H231 SING N N 40 03R C23 H232 SING N N 41 03R C23 H233 SING N N 42 03R C24 H24 SING N N 43 03R O26 H26 SING N N 44 03R C27 C30 SING Y N 45 03R C27 C31 SING N N 46 03R C28 C30 DOUB Y N 47 03R C28 H28 SING N N 48 03R C29 C32 SING N N 49 03R C29 H291 SING N N 50 03R C29 H292 SING N N 51 03R C30 H30 SING N N 52 03R C31 N33 DOUB N Z 53 03R C31 N34 SING N N 54 03R C32 C35 SING Y N 55 03R C32 C36 DOUB Y N 56 03R N33 H33 SING N N 57 03R N34 H341 SING N N 58 03R N34 H342 SING N N 59 03R C35 C37 DOUB Y N 60 03R C35 H35 SING N N 61 03R C36 C38 SING Y N 62 03R C36 H36 SING N N 63 03R C37 C39 SING Y N 64 03R C37 H37 SING N N 65 03R C38 C39 DOUB Y N 66 03R C38 H38 SING N N 67 03R C39 H39 SING N N 68 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 03R SMILES ACDLabs 10.04 O=C(O)c4c(Oc2nc(Oc1cc(C(=[N@H])N)ccc1)c(F)c(c2F)NC(C)CCc3ccccc3)cccc4 03R SMILES_CANONICAL CACTVS 3.341 C[C@@H](CCc1ccccc1)Nc2c(F)c(Oc3cccc(c3)C(N)=N)nc(Oc4ccccc4C(O)=O)c2F 03R SMILES CACTVS 3.341 C[CH](CCc1ccccc1)Nc2c(F)c(Oc3cccc(c3)C(N)=N)nc(Oc4ccccc4C(O)=O)c2F 03R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccccc3C(=O)O)F)N[C@@H](C)CCc4ccccc4)F)\N 03R SMILES "OpenEye OEToolkits" 1.5.0 [H]N=C(c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccccc3C(=O)O)F)NC(C)CCc4ccccc4)F)N 03R InChI InChI 1.02b InChI=1/C29H26F2N4O4/c1-17(14-15-18-8-3-2-4-9-18)34-25-23(30)27(38-20-11-7-10-19(16-20)26(32)33)35-28(24(25)31)39-22-13-6-5-12-21(22)29(36)37/h2-13,16-17H,14-15H2,1H3,(H3,32,33)(H,34,35)(H,36,37)/t17-/m0/s1/f/h32,34,36H,33H2/b32-26- 03R InChIKey InChI 1.02b BUZNVJZUYOBGFM-VTNUSDJBDI # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 03R "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-{[(1S)-1-methyl-3-phenylpropyl]amino}pyridin-2-yl]oxy}benzoic acid" 03R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridin-2-yl]oxybenzoic acid" # data_041 # _chem_comp.id 041 _chem_comp.name 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-19 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 271.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 041 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1X7B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 041 C1 C1 C 0 1 Y N N 32.640 37.617 35.801 0.281 -0.004 4.188 C1 041 1 041 C2 C2 C 0 1 Y N N 31.321 37.916 36.274 0.998 -0.002 2.993 C2 041 2 041 C3 C3 C 0 1 Y N N 30.800 37.170 37.360 0.312 -0.005 1.775 C3 041 3 041 C4 C4 C 0 1 Y N N 31.558 36.115 38.004 -1.090 -0.010 1.764 C4 041 4 041 C5 C5 C 0 1 Y N N 32.868 35.830 37.521 -1.793 -0.017 2.972 C5 041 5 041 C6 C6 C 0 1 Y N N 33.409 36.577 36.423 -1.106 -0.009 4.172 C6 041 6 041 O9 O9 O 0 1 Y N N 29.610 37.245 37.995 0.704 -0.004 0.481 O9 041 7 041 C10 C10 C 0 1 Y N N 29.581 36.317 38.984 -0.398 -0.008 -0.290 C10 041 8 041 N11 N11 N 0 1 Y N N 30.754 35.609 39.015 -1.470 -0.011 0.460 N11 041 9 041 C12 C12 C 0 1 Y N N 28.406 36.163 39.887 -0.398 -0.008 -1.767 C12 041 10 041 C13 C13 C 0 1 Y N N 28.548 35.562 41.189 -1.606 -0.012 -2.467 C13 041 11 041 C14 C14 C 0 1 Y N N 27.428 35.437 42.062 -1.603 -0.013 -3.845 C14 041 12 041 C15 C15 C 0 1 Y N N 26.153 35.925 41.619 -0.400 -0.009 -4.539 C15 041 13 041 C16 C16 C 0 1 Y N N 26.023 36.521 40.323 0.806 -0.004 -3.847 C16 041 14 041 C17 C17 C 0 1 Y N N 27.130 36.645 39.454 0.810 0.001 -2.467 C17 041 15 041 O21 O21 O 0 1 N N N 34.679 36.313 35.955 -1.795 -0.011 5.344 O21 041 16 041 F22 F22 F 0 1 N N N 24.809 36.964 39.961 1.974 -0.000 -4.526 F22 041 17 041 O23 O23 O 0 1 N N N 25.073 35.811 42.462 -0.401 -0.010 -5.898 O23 041 18 041 C24 C24 C 0 1 N N N 30.507 38.999 35.634 2.475 0.002 3.013 C24 041 19 041 C25 C25 C 0 1 N N N 29.648 39.833 36.275 3.122 0.004 4.171 C25 041 20 041 H1 H1 H 0 1 N N N 33.064 38.188 34.958 0.808 -0.002 5.131 H1 041 21 041 H5 H5 H 0 1 N N N 33.463 35.032 37.997 -2.873 -0.027 2.968 H5 041 22 041 H13 H13 H 0 1 N N N 29.532 35.191 41.523 -2.542 -0.016 -1.929 H13 041 23 041 H14 H14 H 0 1 N N N 27.545 34.974 43.056 -2.537 -0.016 -4.387 H14 041 24 041 H17 H17 H 0 1 N N N 27.001 37.107 38.461 1.747 0.005 -1.929 H17 041 25 041 H21 H21 H 0 1 N N N 35.188 35.625 36.367 -1.939 0.914 5.585 H21 041 26 041 H23 H23 H 0 1 N N N 24.229 36.134 42.169 -0.405 0.915 -6.178 H23 041 27 041 H24 H24 H 0 1 N N N 30.545 39.209 34.552 3.027 0.003 2.086 H24 041 28 041 H251 1H25 H 0 0 N N N 29.049 40.630 35.804 4.202 0.007 4.186 H251 041 29 041 H252 2H25 H 0 0 N N N 29.610 39.623 37.357 2.569 0.002 5.099 H252 041 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 041 C1 C2 DOUB Y N 1 041 C1 C6 SING Y N 2 041 C1 H1 SING N N 3 041 C2 C3 SING Y N 4 041 C2 C24 SING N N 5 041 C3 C4 DOUB Y N 6 041 C3 O9 SING Y N 7 041 C4 C5 SING Y N 8 041 C4 N11 SING Y N 9 041 C5 C6 DOUB Y N 10 041 C5 H5 SING N N 11 041 C6 O21 SING N N 12 041 O9 C10 SING Y N 13 041 C10 N11 DOUB Y N 14 041 C10 C12 SING N N 15 041 C12 C13 DOUB Y N 16 041 C12 C17 SING Y N 17 041 C13 C14 SING Y N 18 041 C13 H13 SING N N 19 041 C14 C15 DOUB Y N 20 041 C14 H14 SING N N 21 041 C15 C16 SING Y N 22 041 C15 O23 SING N N 23 041 C16 C17 DOUB Y N 24 041 C16 F22 SING N N 25 041 C17 H17 SING N N 26 041 O21 H21 SING N N 27 041 O23 H23 SING N N 28 041 C24 C25 DOUB N N 29 041 C24 H24 SING N N 30 041 C25 H251 SING N N 31 041 C25 H252 SING N N 32 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 041 SMILES ACDLabs 10.04 Fc3c(O)ccc(c1nc2cc(O)cc(c2o1)\C=C)c3 041 SMILES_CANONICAL CACTVS 3.341 Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3 041 SMILES CACTVS 3.341 Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3 041 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O 041 SMILES "OpenEye OEToolkits" 1.5.0 C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O 041 InChI InChI 1.02b InChI=1/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2 041 InChIKey InChI 1.02b MQIMZDXIAHJKQP-UHFFFAOYAR # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 041 "SYSTEMATIC NAME" ACDLabs 10.04 7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol 041 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-ethenyl-2-(3-fluoro-4-hydroxy-phenyl)-1,3-benzoxazol-5-ol # data_042 # _chem_comp.id 042 _chem_comp.name N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H26 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-THREONYL-L-ISOLEUCINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-04 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 374.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 042 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2DC7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 042 C10 C10 C 0 1 N N N 15.446 18.873 -4.987 -5.634 2.715 -0.441 C10 042 1 042 C11 C11 C 0 1 N N N 15.649 20.366 -4.703 -5.034 3.626 -1.514 C11 042 2 042 C3 C3 C 0 1 N N S 11.856 19.668 -7.303 -3.546 -1.281 0.231 C3 042 3 042 C2 C2 C 0 1 N N S 12.730 18.441 -7.630 -3.952 -0.242 1.278 C2 042 4 042 O1 O1 O 0 1 N N N 12.089 17.279 -7.093 -4.385 -1.602 1.345 O1 042 5 042 C4 C4 C 0 1 N N N 10.442 19.605 -7.865 -2.126 -1.784 0.253 C4 042 6 042 O4 O4 O 0 1 N N N 10.275 19.613 -9.088 -1.895 -2.936 0.555 O4 042 7 042 N1 N1 N 0 1 N N N 9.439 19.547 -6.980 -1.112 -0.955 -0.063 N1 042 8 042 C5 C5 C 0 1 N N S 8.237 18.678 -7.199 0.269 -1.444 -0.041 C5 042 9 042 C6 C6 C 0 1 N N N 7.151 19.424 -8.036 1.208 -0.287 0.183 C6 042 10 042 O5 O5 O 0 1 N N N 7.309 20.584 -8.431 0.768 0.835 0.313 O5 042 11 042 C12 C12 C 0 1 N N R 7.697 18.212 -5.793 0.594 -2.113 -1.378 C12 042 12 042 O8 O8 O 0 1 N N N 7.580 19.309 -4.887 0.555 -1.137 -2.421 O8 042 13 042 C13 C13 C 0 1 N N N 8.592 17.195 -5.059 -0.437 -3.207 -1.665 C13 042 14 042 N2 N2 N 0 1 N N N 6.037 18.724 -8.303 2.538 -0.500 0.241 N2 042 15 042 C7 C7 C 0 1 N N S 4.993 19.144 -9.274 3.451 0.624 0.459 C7 042 16 042 C8 C8 C 0 1 N N N 3.829 19.687 -8.404 3.760 1.284 -0.860 C8 042 17 042 O7 O7 O 0 1 N N N 3.690 19.436 -7.216 4.582 2.344 -0.904 O7 042 18 042 C14 C14 C 0 1 N N S 4.616 17.904 -10.185 4.749 0.113 1.089 C14 042 19 042 C16 C16 C 0 1 N N N 5.860 17.186 -10.811 5.652 1.299 1.431 C16 042 20 042 C15 C15 C 0 1 N N N 3.693 18.311 -11.364 5.468 -0.807 0.100 C15 042 21 042 C17 C17 C 0 1 N N N 6.313 15.891 -10.103 6.892 0.798 2.173 C17 042 22 042 O6 O6 O 0 1 N N N 2.969 20.498 -9.085 3.267 0.859 -1.878 O6 042 23 042 C9 C9 C 0 1 N N N 14.158 18.580 -7.057 -4.966 0.799 0.878 C9 042 24 042 O2 O2 O 0 1 N N N 15.142 18.590 -7.792 -6.057 0.811 1.397 O2 042 25 042 O3 O3 O 0 1 N N N 14.171 18.694 -5.665 -4.657 1.713 -0.056 O3 042 26 042 H101 1H10 H 0 0 N N N 15.449 18.309 -4.042 -5.907 3.311 0.430 H101 042 27 042 H102 2H10 H 0 0 N N N 16.261 18.503 -5.626 -6.523 2.224 -0.837 H102 042 28 042 H111 1H11 H 0 0 N N N 14.807 20.936 -5.122 -4.146 4.118 -1.117 H111 042 29 042 H112 2H11 H 0 0 N N N 16.588 20.703 -5.167 -4.762 3.031 -2.385 H112 042 30 042 H113 3H11 H 0 0 N N N 15.698 20.530 -3.616 -5.768 4.379 -1.803 H113 042 31 042 H3 H3 H 0 1 N N N 12.008 20.720 -7.019 -4.011 -1.219 -0.753 H3 042 32 042 H2 H2 H 0 1 N N N 12.833 18.356 -8.722 -3.193 0.086 1.989 H2 042 33 042 HN1 HN1 H 0 1 N N N 9.493 20.100 -6.148 -1.296 -0.034 -0.304 HN1 042 34 042 H5 H5 H 0 1 N N N 8.513 17.789 -7.785 0.385 -2.168 0.765 H5 042 35 042 H12 H12 H 0 1 N N N 6.732 17.749 -6.045 1.589 -2.555 -1.331 H12 042 36 042 HO8 HO8 H 0 1 N N N 7.554 18.982 -3.995 -0.340 -0.771 -2.429 HO8 042 37 042 H131 1H13 H 0 0 N N N 8.074 16.833 -4.159 -1.432 -2.765 -1.712 H131 042 38 042 H132 2H13 H 0 0 N N N 9.536 17.680 -4.769 -0.205 -3.684 -2.617 H132 042 39 042 H133 3H13 H 0 0 N N N 8.805 16.346 -5.725 -0.407 -3.952 -0.869 H133 042 40 042 HN2 HN2 H 0 1 N N N 5.900 17.862 -7.816 2.890 -1.398 0.137 HN2 042 41 042 H7 H7 H 0 1 N N N 5.307 19.930 -9.976 2.984 1.348 1.127 H7 042 42 042 HO7 HO7 H 0 1 N N N 2.921 19.885 -6.885 4.780 2.768 -1.751 HO7 042 43 042 H14 H14 H 0 1 N N N 4.103 17.215 -9.499 4.517 -0.442 1.998 H14 042 44 042 H161 1H16 H 0 0 N N N 6.698 17.893 -10.716 5.955 1.801 0.513 H161 042 45 042 H162 2H16 H 0 0 N N N 5.601 16.922 -11.847 5.107 1.999 2.065 H162 042 46 042 H151 1H15 H 0 0 N N N 3.738 17.540 -12.147 6.392 -1.171 0.549 H151 042 47 042 H152 2H15 H 0 0 N N N 4.029 19.274 -11.777 4.824 -1.652 -0.144 H152 042 48 042 H153 3H15 H 0 0 N N N 2.658 18.407 -11.004 5.699 -0.253 -0.809 H153 042 49 042 H171 1H17 H 0 0 N N N 5.562 15.601 -9.354 6.588 0.296 3.092 H171 042 50 042 H172 2H17 H 0 0 N N N 7.279 16.064 -9.606 7.437 0.098 1.539 H172 042 51 042 H173 3H17 H 0 0 N N N 6.421 15.086 -10.844 7.536 1.644 2.417 H173 042 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 042 C10 C11 SING N N 1 042 C10 O3 SING N N 2 042 C10 H101 SING N N 3 042 C10 H102 SING N N 4 042 C11 H111 SING N N 5 042 C11 H112 SING N N 6 042 C11 H113 SING N N 7 042 C3 C2 SING N N 8 042 C3 O1 SING N N 9 042 C3 C4 SING N N 10 042 C3 H3 SING N N 11 042 C2 O1 SING N N 12 042 C2 C9 SING N N 13 042 C2 H2 SING N N 14 042 C4 O4 DOUB N N 15 042 C4 N1 SING N N 16 042 N1 C5 SING N N 17 042 N1 HN1 SING N N 18 042 C5 C6 SING N N 19 042 C5 C12 SING N N 20 042 C5 H5 SING N N 21 042 C6 O5 DOUB N N 22 042 C6 N2 SING N N 23 042 C12 O8 SING N N 24 042 C12 C13 SING N N 25 042 C12 H12 SING N N 26 042 O8 HO8 SING N N 27 042 C13 H131 SING N N 28 042 C13 H132 SING N N 29 042 C13 H133 SING N N 30 042 N2 C7 SING N N 31 042 N2 HN2 SING N N 32 042 C7 C8 SING N N 33 042 C7 C14 SING N N 34 042 C7 H7 SING N N 35 042 C8 O7 SING N N 36 042 C8 O6 DOUB N N 37 042 O7 HO7 SING N N 38 042 C14 C16 SING N N 39 042 C14 C15 SING N N 40 042 C14 H14 SING N N 41 042 C16 C17 SING N N 42 042 C16 H161 SING N N 43 042 C16 H162 SING N N 44 042 C15 H151 SING N N 45 042 C15 H152 SING N N 46 042 C15 H153 SING N N 47 042 C17 H171 SING N N 48 042 C17 H172 SING N N 49 042 C17 H173 SING N N 50 042 C9 O2 DOUB N N 51 042 C9 O3 SING N N 52 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 042 SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(O)C)C1OC1C(=O)OCC 042 SMILES_CANONICAL CACTVS 3.341 CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O 042 SMILES CACTVS 3.341 CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)O)C(=O)N[CH]([CH](C)CC)C(O)=O 042 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC 042 SMILES "OpenEye OEToolkits" 1.5.0 CCC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)C1C(O1)C(=O)OCC 042 InChI InChI 1.02b InChI=1/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1/f/h17-18,22H 042 InChIKey InChI 1.02b QMPAEYUADYAXIX-DGDMLQJRDF # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 042 "SYSTEMATIC NAME" ACDLabs 10.04 N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-threonyl-L-isoleucine 042 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoic acid" # data_047 # _chem_comp.id 047 _chem_comp.name 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-19 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 332.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 047 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 047 N1 N1 N 0 1 N N N -10.707 8.167 -27.379 8.010 -5.200 -0.614 N1 047 1 047 C2 C2 C 0 1 Y N N -11.476 7.384 -28.186 8.937 -4.329 -1.141 C2 047 2 047 C3 C3 C 0 1 Y N N -12.782 7.860 -28.179 8.237 -3.408 -1.924 C3 047 3 047 C4 C4 C 0 1 N N N -12.710 9.038 -27.252 6.878 -3.769 -1.836 C4 047 4 047 C5 C5 C 0 1 N N N -11.434 9.126 -26.839 6.752 -4.863 -1.035 C5 047 5 047 C7 C7 C 0 1 N N N -13.865 9.937 -26.889 5.739 -3.065 -2.515 C7 047 6 047 N10 N10 N 0 1 N N N -14.906 9.206 -26.119 5.468 -3.618 -3.849 N10 047 7 047 C12 C12 C 0 1 N N N -14.530 8.884 -24.722 4.423 -2.919 -4.517 C12 047 8 047 C15 C15 C 0 1 N N N -15.328 7.675 -24.153 4.194 -3.530 -5.899 C15 047 9 047 C17 C17 C 0 1 N N N -16.845 8.020 -24.009 5.466 -3.432 -6.752 C17 047 10 047 C20 C20 C 0 1 N N N -17.653 6.826 -23.440 5.246 -3.988 -8.157 C20 047 11 047 C23 C23 C 0 1 N N N -17.395 5.539 -24.276 4.063 -3.318 -8.849 C23 047 12 047 C26 C26 C 0 1 N N N -15.876 5.201 -24.363 2.795 -3.410 -8.007 C26 047 13 047 C29 C29 C 0 1 N N N -15.106 6.387 -25.000 3.010 -2.852 -6.602 C29 047 14 047 C32 C32 C 0 1 Y N N -13.804 7.265 -28.916 8.957 -2.394 -2.585 C32 047 15 047 C34 C34 C 0 1 Y N N -13.457 6.142 -29.672 10.348 -2.339 -2.440 C34 047 16 047 C36 C36 C 0 1 Y N N -12.149 5.646 -29.684 11.020 -3.271 -1.653 C36 047 17 047 C38 C38 C 0 1 Y N N -11.131 6.260 -28.947 10.327 -4.286 -0.987 C38 047 18 047 C40 C40 C 0 1 Y N N -9.367 8.013 -27.141 8.291 -6.279 0.229 C40 047 19 047 C41 C41 C 0 1 Y N N -8.517 9.122 -27.216 7.344 -6.681 1.161 C41 047 20 047 C43 C43 C 0 1 Y N N -7.143 8.983 -26.970 7.624 -7.757 2.003 C43 047 21 047 C45 C45 C 0 1 Y N N -6.597 7.737 -26.637 8.847 -8.420 1.904 C45 047 22 047 C46 C46 C 0 1 Y N N -7.444 6.624 -26.557 9.791 -8.007 0.964 C46 047 23 047 C48 C48 C 0 1 Y N N -8.815 6.768 -26.802 9.511 -6.930 0.122 C48 047 24 047 C50 C50 C 0 1 N N N -5.089 7.615 -26.381 9.145 -9.572 2.803 C50 047 25 047 H5 H5 H 0 1 N N N -11.057 9.877 -26.160 5.885 -5.433 -0.726 H5 047 26 047 H71 1H7 H 0 1 N N N -13.488 10.767 -26.274 4.822 -3.152 -1.922 H71 047 27 047 H72 2H7 H 0 1 N N N -14.320 10.307 -27.819 5.951 -1.997 -2.633 H72 047 28 047 HN10 HN10 H 0 0 N N N -15.724 9.780 -26.090 5.229 -4.614 -3.732 HN10 047 29 047 H121 1H12 H 0 0 N N N -13.458 8.637 -24.698 3.509 -3.005 -3.944 H121 047 30 047 H122 2H12 H 0 0 N N N -14.762 9.762 -24.101 4.703 -1.881 -4.634 H122 047 31 047 H15 H15 H 0 1 N N N -14.939 7.465 -23.146 3.952 -4.591 -5.755 H15 047 32 047 H171 1H17 H 0 0 N N N -16.949 8.875 -23.325 6.282 -3.981 -6.268 H171 047 33 047 H172 2H17 H 0 0 N N N -17.240 8.258 -25.008 5.785 -2.384 -6.823 H172 047 34 047 H201 1H20 H 0 0 N N N -17.344 6.647 -22.400 5.070 -5.070 -8.098 H201 047 35 047 H202 2H20 H 0 0 N N N -18.725 7.069 -23.486 6.152 -3.846 -8.756 H202 047 36 047 H231 1H23 H 0 0 N N N -17.917 4.697 -23.798 4.300 -2.264 -9.039 H231 047 37 047 H232 2H23 H 0 0 N N N -17.767 5.712 -25.297 3.893 -3.787 -9.825 H232 047 38 047 H261 1H26 H 0 0 N N N -15.486 5.015 -23.351 1.985 -2.861 -8.500 H261 047 39 047 H262 2H26 H 0 0 N N N -15.740 4.305 -24.986 2.477 -4.457 -7.938 H262 047 40 047 H291 1H29 H 0 0 N N N -15.475 6.555 -26.023 3.186 -1.770 -6.665 H291 047 41 047 H292 2H29 H 0 0 N N N -14.032 6.150 -25.028 2.097 -2.992 -6.011 H292 047 42 047 H32 H32 H 0 1 N N N -14.812 7.652 -28.904 8.447 -1.659 -3.202 H32 047 43 047 H34 H34 H 0 1 N N N -14.215 5.646 -30.260 10.909 -1.558 -2.948 H34 047 44 047 H36 H36 H 0 1 N N N -11.921 4.771 -30.274 12.101 -3.209 -1.554 H36 047 45 047 H38 H38 H 0 1 N N N -10.119 5.882 -28.964 10.859 -5.008 -0.375 H38 047 46 047 H41 H41 H 0 1 N N N -8.922 10.092 -27.465 6.386 -6.174 1.247 H41 047 47 047 H43 H43 H 0 1 N N N -6.499 9.847 -27.038 6.883 -8.072 2.732 H43 047 48 047 H46 H46 H 0 1 N N N -7.039 5.655 -26.306 10.746 -8.518 0.879 H46 047 49 047 H48 H48 H 0 1 N N N -9.460 5.905 -26.729 10.255 -6.619 -0.607 H48 047 50 047 H501 1H50 H 0 0 N N N -4.555 7.586 -27.342 10.220 -9.623 3.016 H501 047 51 047 H502 2H50 H 0 0 N N N -4.745 8.481 -25.797 8.606 -9.484 3.756 H502 047 52 047 H503 3H50 H 0 0 N N N -4.886 6.690 -25.821 8.835 -10.523 2.350 H503 047 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 047 N1 C2 SING N N 1 047 N1 C40 SING N N 2 047 N1 C5 SING N N 3 047 C2 C38 DOUB Y N 4 047 C2 C3 SING Y N 5 047 C3 C32 DOUB Y N 6 047 C3 C4 SING N N 7 047 C4 C7 SING N N 8 047 C4 C5 DOUB N N 9 047 C5 H5 SING N N 10 047 C7 N10 SING N N 11 047 C7 H71 SING N N 12 047 C7 H72 SING N N 13 047 N10 C12 SING N N 14 047 N10 HN10 SING N N 15 047 C12 C15 SING N N 16 047 C12 H121 SING N N 17 047 C12 H122 SING N N 18 047 C15 C29 SING N N 19 047 C15 C17 SING N N 20 047 C15 H15 SING N N 21 047 C17 C20 SING N N 22 047 C17 H171 SING N N 23 047 C17 H172 SING N N 24 047 C20 C23 SING N N 25 047 C20 H201 SING N N 26 047 C20 H202 SING N N 27 047 C23 C26 SING N N 28 047 C23 H231 SING N N 29 047 C23 H232 SING N N 30 047 C26 C29 SING N N 31 047 C26 H261 SING N N 32 047 C26 H262 SING N N 33 047 C29 H291 SING N N 34 047 C29 H292 SING N N 35 047 C32 C34 SING Y N 36 047 C32 H32 SING N N 37 047 C34 C36 DOUB Y N 38 047 C34 H34 SING N N 39 047 C36 C38 SING Y N 40 047 C36 H36 SING N N 41 047 C38 H38 SING N N 42 047 C40 C41 DOUB Y N 43 047 C40 C48 SING Y N 44 047 C41 C43 SING Y N 45 047 C41 H41 SING N N 46 047 C43 C45 DOUB Y N 47 047 C43 H43 SING N N 48 047 C45 C46 SING Y N 49 047 C45 C50 SING N N 50 047 C46 C48 DOUB Y N 51 047 C46 H46 SING N N 52 047 C48 H48 SING N N 53 047 C50 H501 SING N N 54 047 C50 H502 SING N N 55 047 C50 H503 SING N N 56 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 047 SMILES ACDLabs 10.04 c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4 047 SMILES_CANONICAL CACTVS 3.341 Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24 047 SMILES CACTVS 3.341 Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24 047 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4 047 SMILES "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4 047 InChI InChI 1.02b InChI=1/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3 047 InChIKey InChI 1.02b MMIJMYOYKAKQPN-UHFFFAOYAC # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 047 "SYSTEMATIC NAME" ACDLabs 10.04 1-cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamine 047 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(cyclohexylmethyl)-1-[1-(4-methylphenyl)indol-3-yl]methanamine # data_055 # _chem_comp.id 055 _chem_comp.name "(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H22 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-10 _chem_comp.pdbx_modified_date 2009-01-26 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 487.934 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 055 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3DDW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 055 CL1 CL1 CL 0 0 N N N 104.422 -90.746 95.532 -3.761 0.276 2.194 CL1 055 1 055 C30 C30 C 0 1 Y N N 103.079 -91.700 94.822 -4.941 1.019 1.159 C30 055 2 055 C29 C29 C 0 1 Y N N 102.226 -91.053 93.934 -6.255 1.125 1.572 C29 055 3 055 C28 C28 C 0 1 Y N N 101.174 -91.747 93.339 -7.195 1.717 0.748 C28 055 4 055 C27 C27 C 0 1 Y N N 100.990 -93.078 93.654 -6.823 2.205 -0.491 C27 055 5 055 C26 C26 C 0 1 Y N N 101.858 -93.731 94.541 -5.510 2.102 -0.910 C26 055 6 055 C31 C31 C 0 1 N N N 101.600 -95.181 94.835 -5.106 2.634 -2.261 C31 055 7 055 C25 C25 C 0 1 Y N N 102.903 -93.046 95.175 -4.563 1.514 -0.084 C25 055 8 055 N24 N24 N 0 1 N N N 103.854 -93.743 95.895 -3.231 1.414 -0.503 N24 055 9 055 C23 C23 C 0 1 N N N 105.068 -94.028 95.385 -2.539 0.278 -0.284 C23 055 10 055 O33 O33 O 0 1 N N N 105.730 -94.848 96.017 -3.089 -0.681 0.222 O33 055 11 055 N22 N22 N 0 1 N N N 105.530 -93.528 94.239 -1.237 0.207 -0.624 N22 055 12 055 C5 C5 C 0 1 Y N N 106.674 -93.906 93.577 -0.549 -1.001 -0.501 C5 055 13 055 C6 C6 C 0 1 Y N N 107.485 -95.006 93.892 -1.236 -2.179 -0.563 C6 055 14 055 C1 C1 C 0 1 Y N N 108.678 -95.259 93.199 -0.551 -3.398 -0.440 C1 055 15 055 C7 C7 C 0 1 Y N N 109.458 -96.366 93.528 -1.237 -4.624 -0.503 C7 055 16 055 C8 C8 C 0 1 Y N N 110.651 -96.622 92.847 -0.547 -5.791 -0.381 C8 055 17 055 C9 C9 C 0 1 Y N N 111.045 -95.766 91.819 0.835 -5.792 -0.194 C9 055 18 055 C2 C2 C 0 1 Y N N 109.075 -94.421 92.177 0.856 -3.400 -0.251 C2 055 19 055 C10 C10 C 0 1 Y N N 110.271 -94.663 91.486 1.534 -4.627 -0.129 C10 055 20 055 C3 C3 C 0 1 Y N N 108.288 -93.321 91.861 1.548 -2.182 -0.187 C3 055 21 055 C4 C4 C 0 1 Y N N 107.097 -93.070 92.552 0.851 -0.992 -0.318 C4 055 22 055 C11 C11 C 0 1 N N N 106.281 -91.867 92.212 1.574 0.292 -0.252 C11 055 23 055 O14 O14 O 0 1 N N N 105.060 -91.883 92.248 0.956 1.339 -0.260 O14 055 24 055 N12 N12 N 0 1 N N N 106.964 -90.773 91.904 2.920 0.305 -0.183 N12 055 25 055 C13 C13 C 0 1 N N S 106.365 -89.535 91.486 3.638 1.581 -0.118 C13 055 26 055 C16 C16 C 0 1 N N N 105.539 -89.761 90.251 3.848 2.111 -1.513 C16 055 27 055 O21 O21 O 0 1 N N N 104.396 -89.279 90.250 4.489 3.275 -1.699 O21 055 28 055 O20 O20 O 0 1 N N N 106.030 -90.408 89.291 3.441 1.487 -2.464 O20 055 29 055 C46 C46 C 0 1 Y N N 107.512 -88.556 91.193 4.974 1.372 0.547 C46 055 30 055 C47 C47 C 0 1 Y N N 107.128 -87.368 90.304 5.719 0.243 0.262 C47 055 31 055 C48 C48 C 0 1 Y N N 107.694 -85.981 90.586 6.944 0.051 0.872 C48 055 32 055 C49 C49 C 0 1 Y N N 108.537 -85.727 91.827 7.425 0.988 1.766 C49 055 33 055 C50 C50 C 0 1 Y N N 108.877 -86.880 92.754 6.681 2.118 2.051 C50 055 34 055 C51 C51 C 0 1 Y N N 108.326 -88.271 92.467 5.457 2.312 1.438 C51 055 35 055 H29 H29 H 0 1 N N N 102.379 -90.009 93.705 -6.549 0.744 2.539 H29 055 36 055 H28 H28 H 0 1 N N N 100.514 -91.251 92.643 -8.221 1.799 1.073 H28 055 37 055 H27 H27 H 0 1 N N N 100.169 -93.623 93.213 -7.559 2.667 -1.132 H27 055 38 055 H31 H31 H 0 1 N N N 101.537 -95.742 93.891 -4.802 3.677 -2.165 H31 055 39 055 H31A H31A H 0 0 N N N 102.422 -95.583 95.446 -4.273 2.047 -2.649 H31A 055 40 055 H31B H31B H 0 0 N N N 100.652 -95.280 95.384 -5.951 2.564 -2.947 H31B 055 41 055 HN24 HN24 H 0 0 N N N 103.635 -94.045 96.823 -2.806 2.161 -0.952 HN24 055 42 055 HN22 HN22 H 0 0 N N N 104.988 -92.802 93.817 -0.777 0.994 -0.955 HN22 055 43 055 H6 H6 H 0 1 N N N 107.184 -95.673 94.686 -2.306 -2.173 -0.707 H6 055 44 055 H7 H7 H 0 1 N N N 109.138 -97.032 94.316 -2.307 -4.639 -0.646 H7 055 45 055 H8 H8 H 0 1 N N N 111.261 -97.473 93.114 -1.078 -6.730 -0.429 H8 055 46 055 H9 H9 H 0 1 N N N 111.959 -95.963 91.278 1.358 -6.732 -0.100 H9 055 47 055 H10 H10 H 0 1 N N N 110.588 -93.995 90.699 2.604 -4.643 0.016 H10 055 48 055 H3 H3 H 0 1 N N N 108.599 -92.651 91.073 2.618 -2.172 -0.043 H3 055 49 055 HN12 HN12 H 0 0 N N N 107.961 -90.812 91.967 3.413 -0.530 -0.176 HN12 055 50 055 H13 H13 H 0 1 N N N 105.702 -89.131 92.265 3.053 2.298 0.459 H13 055 51 055 HO21 HO21 H 0 0 N N N 103.969 -89.477 89.425 4.600 3.574 -2.612 HO21 055 52 055 H47 H47 H 0 1 N N N 106.453 -87.514 89.474 5.343 -0.490 -0.437 H47 055 53 055 H48 H48 H 0 1 N N N 107.495 -85.172 89.899 7.526 -0.832 0.650 H48 055 54 055 H49 H49 H 0 1 N N N 108.892 -84.731 92.047 8.383 0.838 2.243 H49 055 55 055 H50 H50 H 0 1 N N N 109.508 -86.715 93.615 7.057 2.851 2.750 H50 055 56 055 H51 H51 H 0 1 N N N 108.510 -89.070 93.170 4.878 3.196 1.657 H51 055 57 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 055 C30 CL1 SING N N 1 055 C29 C30 DOUB Y N 2 055 C30 C25 SING Y N 3 055 C28 C29 SING N N 4 055 C29 H29 SING Y N 5 055 C28 C27 DOUB Y N 6 055 C28 H28 SING N N 7 055 C27 C26 SING Y N 8 055 C27 H27 SING N N 9 055 C26 C31 SING N N 10 055 C26 C25 DOUB Y N 11 055 C31 H31 SING N N 12 055 C31 H31A SING N N 13 055 C31 H31B SING N N 14 055 C25 N24 SING N N 15 055 C23 N24 SING N N 16 055 N24 HN24 SING N N 17 055 N22 C23 SING N N 18 055 C23 O33 DOUB N N 19 055 C5 N22 SING N N 20 055 N22 HN22 SING N N 21 055 C4 C5 DOUB Y N 22 055 C5 C6 SING N N 23 055 C1 C6 DOUB Y N 24 055 C6 H6 SING Y N 25 055 C2 C1 SING N N 26 055 C1 C7 SING Y N 27 055 C8 C7 DOUB N N 28 055 C7 H7 SING Y N 29 055 C9 C8 SING N N 30 055 C8 H8 SING Y N 31 055 C10 C9 DOUB Y N 32 055 C9 H9 SING Y N 33 055 C10 C2 SING N N 34 055 C3 C2 DOUB Y N 35 055 C10 H10 SING Y N 36 055 C3 C4 SING N N 37 055 C3 H3 SING Y N 38 055 C11 C4 SING N N 39 055 N12 C11 SING N N 40 055 C11 O14 DOUB N N 41 055 C13 N12 SING N N 42 055 N12 HN12 SING N N 43 055 C16 C13 SING N N 44 055 C46 C13 SING N N 45 055 C13 H13 SING N N 46 055 O20 C16 DOUB N N 47 055 O21 C16 SING N N 48 055 O21 HO21 SING N N 49 055 C47 C46 DOUB Y N 50 055 C46 C51 SING Y N 51 055 C47 C48 SING Y N 52 055 C47 H47 SING N N 53 055 C48 C49 DOUB Y N 54 055 C48 H48 SING N N 55 055 C49 C50 SING Y N 56 055 C49 H49 SING N N 57 055 C51 C50 DOUB N N 58 055 C50 H50 SING Y N 59 055 C51 H51 SING N N 60 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 055 SMILES ACDLabs 10.04 Clc4cccc(c4NC(=O)Nc3cc1ccccc1cc3C(=O)NC(c2ccccc2)C(=O)O)C 055 SMILES_CANONICAL CACTVS 3.341 Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(O)=O)c4ccccc4 055 SMILES CACTVS 3.341 Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[CH](C(O)=O)c4ccccc4 055 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](c4ccccc4)C(=O)O)Cl 055 SMILES "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1NC(=O)Nc2cc3ccccc3cc2C(=O)NC(c4ccccc4)C(=O)O)Cl 055 InChI InChI 1.02b InChI=1/C27H22ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h2-15,24H,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1/f/h29-31,33H 055 InChIKey InChI 1.02b KRIVDSIBMDCVLL-YGBOSQSEDF # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 055 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid" 055 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[3-[(2-chloro-6-methyl-phenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]-2-phenyl-ethanoic acid" # data_057 # _chem_comp.id 057 _chem_comp.name N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-09 _chem_comp.pdbx_modified_date 2009-03-08 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 362.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 057 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3FQH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 057 O21 O21 O 0 1 N N N -1.371 19.574 50.496 2.310 -1.540 0.081 O21 057 1 057 C20 C20 C 0 1 N N N -2.474 19.323 50.979 2.694 -0.387 0.045 C20 057 2 057 N22 N22 N 0 1 N N N -3.633 19.697 50.428 4.014 -0.117 0.036 N22 057 3 057 C23 C23 C 0 1 N N N -3.876 20.449 49.206 4.987 -1.212 0.069 C23 057 4 057 C26 C26 C 0 1 N N N -3.074 21.750 49.133 4.787 -2.034 1.344 C26 057 5 057 C27 C27 C 0 1 N N N -3.510 19.586 47.993 4.785 -2.110 -1.153 C27 057 6 057 C24 C24 C 0 1 N N N -5.385 20.725 49.207 6.404 -0.636 0.050 C24 057 7 057 O25 O25 O 0 1 N N N -5.749 21.910 48.477 7.353 -1.704 0.082 O25 057 8 057 C15 C15 C 0 1 Y N N -2.586 18.532 52.260 1.714 0.716 0.007 C15 057 9 057 C16 C16 C 0 1 Y N N -1.450 18.252 53.039 2.157 2.045 -0.034 C16 057 10 057 C18 C18 C 0 1 Y N N -1.578 17.507 54.211 1.263 3.075 -0.071 C18 057 11 057 C13 C13 C 0 1 Y N N -2.834 17.045 54.619 -0.106 2.816 -0.068 C13 057 12 057 N11 N11 N 0 1 Y N N -3.234 16.320 55.689 -1.215 3.629 -0.098 N11 057 13 057 C19 C19 C 0 1 N N N -2.323 15.826 56.756 -1.179 5.092 -0.145 C19 057 14 057 C12 C12 C 0 1 Y N N -4.570 16.105 55.645 -2.354 2.877 -0.078 C12 057 15 057 C17 C17 C 0 1 Y N N -3.847 18.067 52.657 0.350 0.436 0.005 C17 057 16 057 C14 C14 C 0 1 Y N N -3.954 17.329 53.832 -0.562 1.485 -0.027 C14 057 17 057 C10 C10 C 0 1 Y N N -5.017 16.741 54.501 -2.034 1.559 -0.035 C10 057 18 057 C9 C9 C 0 1 Y N N -6.364 16.733 54.091 -2.975 0.421 -0.002 C9 057 19 057 N5 N5 N 0 1 Y N N -7.213 15.765 54.501 -2.815 -0.762 -0.686 N5 057 20 057 C8 C8 C 0 1 Y N N -6.913 17.683 53.245 -4.129 0.380 0.712 C8 057 21 057 C7 C7 C 0 1 Y N N -8.249 17.169 53.184 -4.740 -0.921 0.453 C7 057 22 057 C3 C3 C 0 1 Y N N -9.340 17.693 52.469 -5.912 -1.549 0.886 C3 057 23 057 C2 C2 C 0 1 Y N N -10.566 17.034 52.541 -6.176 -2.823 0.420 C2 057 24 057 C6 C6 C 0 1 Y N N -8.412 16.015 53.948 -3.876 -1.600 -0.430 C6 057 25 057 N4 N4 N 0 1 Y N N -9.619 15.387 53.997 -4.182 -2.823 -0.840 N4 057 26 057 C1 C1 C 0 1 Y N N -10.682 15.874 53.319 -5.284 -3.429 -0.450 C1 057 27 057 HN22 HN22 H 0 0 N N N -4.453 19.419 50.929 4.321 0.803 0.008 HN22 057 28 057 H26 H26 H 0 1 N N N -2.882 22.120 50.151 3.777 -2.444 1.357 H26 057 29 057 H26A H26A H 0 0 N N N -2.117 21.563 48.624 5.510 -2.849 1.368 H26A 057 30 057 H26B H26B H 0 0 N N N -3.647 22.503 48.572 4.931 -1.394 2.215 H26B 057 31 057 H27 H27 H 0 1 N N N -3.422 20.224 47.101 4.927 -1.524 -2.062 H27 057 32 057 H27A H27A H 0 0 N N N -2.550 19.081 48.178 5.508 -2.925 -1.129 H27A 057 33 057 H27B H27B H 0 0 N N N -4.295 18.833 47.829 3.775 -2.520 -1.140 H27B 057 34 057 H24 H24 H 0 1 N N N -5.891 19.866 48.742 6.547 -0.051 -0.858 H24 057 35 057 H24A H24A H 0 0 N N N -5.689 20.879 50.253 6.548 0.004 0.921 H24A 057 36 057 HO25 HO25 H 0 0 N N N -5.829 22.641 49.079 8.274 -1.413 0.072 HO25 057 37 057 H16 H16 H 0 1 N N N -0.480 18.613 52.731 3.216 2.257 -0.037 H16 057 38 057 H18 H18 H 0 1 N N N -0.704 17.286 54.806 1.618 4.094 -0.102 H18 057 39 057 H19 H19 H 0 1 N N N -1.310 15.704 56.346 -1.166 5.423 -1.183 H19 057 40 057 H19A H19A H 0 0 N N N -2.299 16.551 57.582 -2.061 5.494 0.353 H19A 057 41 057 H19B H19B H 0 0 N N N -2.687 14.857 57.129 -0.282 5.450 0.362 H19B 057 42 057 H12 H12 H 0 1 N N N -5.164 15.551 56.357 -3.360 3.272 -0.095 H12 057 43 057 H17 H17 H 0 1 N N N -4.722 18.278 52.060 0.004 -0.586 0.032 H17 057 44 057 HN5 HN5 H 0 1 N N N -6.990 15.001 55.106 -2.065 -0.975 -1.264 HN5 057 45 057 H8 H8 H 0 1 N N N -6.469 18.548 52.775 -4.519 1.160 1.350 H8 057 46 057 H3 H3 H 0 1 N N N -9.230 18.589 51.876 -6.590 -1.054 1.565 H3 057 47 057 H2 H2 H 0 1 N N N -11.421 17.414 52.001 -7.071 -3.343 0.731 H2 057 48 057 H1 H1 H 0 1 N N N -11.632 15.363 53.377 -5.494 -4.425 -0.812 H1 057 49 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 057 O21 C20 DOUB N N 1 057 C20 N22 SING N N 2 057 C20 C15 SING N N 3 057 N22 C23 SING N N 4 057 C23 C26 SING N N 5 057 C23 C27 SING N N 6 057 C23 C24 SING N N 7 057 C24 O25 SING N N 8 057 C15 C16 DOUB N N 9 057 C15 C17 SING N N 10 057 C16 C18 SING N N 11 057 C18 C13 DOUB N N 12 057 C13 N11 SING N N 13 057 C13 C14 SING N N 14 057 N11 C19 SING N N 15 057 N11 C12 SING N N 16 057 C12 C10 DOUB N N 17 057 C17 C14 DOUB N N 18 057 C14 C10 SING Y N 19 057 C10 C9 SING Y N 20 057 C9 N5 SING Y N 21 057 C9 C8 DOUB N N 22 057 N5 C6 SING Y N 23 057 C8 C7 SING N N 24 057 C7 C3 DOUB Y N 25 057 C7 C6 SING Y N 26 057 C3 C2 SING N N 27 057 C2 C1 DOUB Y N 28 057 C6 N4 DOUB N N 29 057 N4 C1 SING N N 30 057 N22 HN22 SING N N 31 057 C26 H26 SING Y N 32 057 C26 H26A SING N N 33 057 C26 H26B SING Y N 34 057 C27 H27 SING N N 35 057 C27 H27A SING Y N 36 057 C27 H27B SING N N 37 057 C24 H24 SING Y N 38 057 C24 H24A SING Y N 39 057 O25 HO25 SING Y N 40 057 C16 H16 SING N N 41 057 C18 H18 SING Y N 42 057 C19 H19 SING N N 43 057 C19 H19A SING Y N 44 057 C19 H19B SING Y N 45 057 C12 H12 SING Y N 46 057 C17 H17 SING N N 47 057 N5 HN5 SING Y N 48 057 C8 H8 SING N N 49 057 C3 H3 SING Y N 50 057 C2 H2 SING Y N 51 057 C1 H1 SING N N 52 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 057 SMILES ACDLabs 10.04 O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO 057 SMILES_CANONICAL CACTVS 3.341 Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO 057 SMILES CACTVS 3.341 Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO 057 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3 057 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3 057 InChI InChI 1.02b InChI=1/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)/f/h23-24H 057 InChIKey InChI 1.02b XZRYCTLOGNCQDG-DVIAZDKACO # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 057 "SYSTEMATIC NAME" ACDLabs 10.04 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide 057 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(1-hydroxy-2-methyl-propan-2-yl)-1-methyl-3-(1H-pyrrolo[5,4-b]pyridin-2-yl)indole-5-carboxamide # data_059 # _chem_comp.id 059 _chem_comp.name "(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H31 N2 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-20 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 482.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 059 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 059 C36 C36 C 0 1 Y N N -1.962 5.326 9.004 -5.109 -2.734 1.207 C36 059 1 059 C37 C37 C 0 1 Y N N -3.002 4.486 8.538 -5.035 -4.088 1.474 C37 059 2 059 C38 C38 C 0 1 Y N N -3.864 3.852 9.469 -4.595 -4.962 0.497 C38 059 3 059 C39 C39 C 0 1 Y N N -3.684 4.057 10.863 -4.231 -4.482 -0.747 C39 059 4 059 C40 C40 C 0 1 Y N N -2.642 4.898 11.329 -4.306 -3.128 -1.014 C40 059 5 059 C35 C35 C 0 1 Y N N -1.781 5.535 10.400 -4.743 -2.253 -0.037 C35 059 6 059 C34 C34 C 0 1 N N N -0.687 6.488 10.893 -4.825 -0.777 -0.328 C34 059 7 059 C33 C33 C 0 1 N N N 0.717 5.886 10.742 -3.496 -0.112 0.036 C33 059 8 059 S32 S32 S 0 1 N N N 1.332 4.978 12.198 -3.593 1.666 -0.315 S32 059 9 059 O32 O32 O 0 1 N N N 1.411 5.917 13.364 -3.666 1.894 -1.716 O32 059 10 059 O33 O33 O 0 1 N N N 0.419 3.833 12.539 -4.497 2.301 0.579 O33 059 11 059 N31 N31 N 0 1 N N N 2.855 4.380 11.830 -2.108 2.254 0.119 N31 059 12 059 C27 C27 C 0 1 N N R 4.056 4.734 12.508 -0.908 1.819 -0.600 C27 059 13 059 C28 C28 C 0 1 N N N 4.776 3.480 13.062 -0.291 3.012 -1.332 C28 059 14 059 C30 C30 C 0 1 N N N 5.013 2.401 11.997 -1.238 3.476 -2.441 C30 059 15 059 C29 C29 C 0 1 N N N 3.967 2.877 14.218 -0.064 4.156 -0.342 C29 059 16 059 P24 P24 P 0 1 N N S 5.120 5.893 11.519 0.299 1.142 0.586 P24 059 17 059 O25 O25 O 0 1 N N N 6.379 6.075 12.264 -0.289 -0.205 1.242 O25 059 18 059 O26 O26 O 0 1 N N N 4.254 7.086 11.270 0.556 2.138 1.650 O26 059 19 059 C15 C15 C 0 1 N N N 5.467 5.079 9.914 1.858 0.764 -0.282 C15 059 20 059 C1 C1 C 0 1 N N S 5.922 6.131 8.861 2.901 0.283 0.729 C1 059 21 059 C2 C2 C 0 1 N N N 4.756 7.051 8.431 3.415 1.459 1.518 C2 059 22 059 O14 O14 O 0 1 N N N 5.042 8.243 8.178 2.991 2.568 1.295 O14 059 23 059 O13 O13 O 0 1 N N N 3.615 6.532 8.345 4.345 1.274 2.469 O13 059 24 059 C3 C3 C 0 1 Y N N 6.469 5.462 7.590 4.044 -0.371 -0.003 C3 059 25 059 C8 C8 C 0 1 Y N N 7.690 5.920 7.054 4.355 -1.695 0.242 C8 059 26 059 C4 C4 C 0 1 Y N N 5.695 4.500 6.881 4.780 0.353 -0.923 C4 059 27 059 C5 C5 C 0 1 Y N N 6.147 4.018 5.632 5.830 -0.247 -1.594 C5 059 28 059 C6 C6 C 0 1 Y N N 7.368 4.487 5.094 6.144 -1.569 -1.344 C6 059 29 059 C7 C7 C 0 1 Y N N 8.138 5.435 5.803 5.404 -2.295 -0.429 C7 059 30 059 C9 C9 C 0 1 N N N 9.440 5.954 5.213 5.743 -3.739 -0.162 C9 059 31 059 N10 N10 N 0 1 N N N 9.172 7.188 4.460 4.986 -4.598 -1.082 N10 059 32 059 H36 H36 H 0 1 N N N -1.304 5.810 8.298 -5.456 -2.051 1.969 H36 059 33 059 H37 H37 H 0 1 N N N -3.138 4.329 7.478 -5.319 -4.463 2.446 H37 059 34 059 H38 H38 H 0 1 N N N -4.659 3.212 9.117 -4.537 -6.020 0.706 H38 059 35 059 H39 H39 H 0 1 N N N -4.342 3.572 11.569 -3.887 -5.165 -1.509 H39 059 36 059 H40 H40 H 0 1 N N N -2.504 5.053 12.389 -4.021 -2.752 -1.986 H40 059 37 059 H341 1H34 H 0 0 N N N -0.737 7.414 10.302 -5.028 -0.627 -1.388 H341 059 38 059 H342 2H34 H 0 0 N N N -0.861 6.680 11.962 -5.626 -0.334 0.263 H342 059 39 059 H331 1H33 H 0 0 N N N 0.688 5.181 9.898 -3.292 -0.262 1.096 H331 059 40 059 H332 2H33 H 0 0 N N N 1.402 6.734 10.595 -2.694 -0.555 -0.555 H332 059 41 059 HN31 HN31 H 0 0 N N N 2.775 3.391 11.958 -2.032 2.888 0.849 HN31 059 42 059 H27 H27 H 0 1 N N N 3.791 5.327 13.396 -1.178 1.049 -1.323 H27 059 43 059 H28 H28 H 0 1 N N N 5.762 3.817 13.413 0.663 2.716 -1.770 H28 059 44 059 H301 1H30 H 0 0 N N N 5.070 2.871 11.004 -2.155 3.862 -1.996 H301 059 45 059 H302 2H30 H 0 0 N N N 5.957 1.878 12.209 -0.758 4.262 -3.023 H302 059 46 059 H303 3H30 H 0 0 N N N 4.182 1.680 12.014 -1.475 2.635 -3.092 H303 059 47 059 H291 1H29 H 0 0 N N N 4.623 2.733 15.089 0.701 3.867 0.379 H291 059 48 059 H292 2H29 H 0 0 N N N 3.147 3.559 14.486 0.263 5.044 -0.882 H292 059 49 059 H293 3H29 H 0 0 N N N 3.552 1.907 13.908 -0.995 4.372 0.182 H293 059 50 059 HO25 HO25 H 0 0 N N N 7.106 6.114 11.654 -0.482 -0.903 0.601 HO25 059 51 059 H151 1H15 H 0 0 N N N 6.266 4.336 10.051 1.681 -0.016 -1.022 H151 059 52 059 H152 2H15 H 0 0 N N N 4.550 4.588 9.556 2.222 1.662 -0.781 H152 059 53 059 H1 H1 H 0 1 N N N 6.711 6.721 9.351 2.444 -0.438 1.407 H1 059 54 059 HO13 HO13 H 0 0 N N N 2.990 7.186 8.055 4.644 2.058 2.948 HO13 059 55 059 H8 H8 H 0 1 N N N 8.283 6.640 7.598 3.778 -2.262 0.958 H8 059 56 059 H4 H4 H 0 1 N N N 4.765 4.140 7.296 4.535 1.386 -1.117 H4 059 57 059 H5 H5 H 0 1 N N N 5.560 3.292 5.089 6.404 0.318 -2.313 H5 059 58 059 H6 H6 H 0 1 N N N 7.712 4.119 4.139 6.963 -2.038 -1.869 H6 059 59 059 H91 1H9 H 0 1 N N N 10.153 6.165 6.023 6.811 -3.896 -0.313 H91 059 60 059 H92 2H9 H 0 1 N N N 9.868 5.197 4.540 5.481 -3.989 0.867 H92 059 61 059 H101 1H10 H 0 0 N N N 9.111 7.959 5.094 5.196 -5.572 -0.923 H101 059 62 059 H102 2H10 H 0 0 N N N 9.914 7.349 3.809 3.995 -4.424 -1.006 H102 059 63 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 059 C36 C37 DOUB Y N 1 059 C36 C35 SING Y N 2 059 C36 H36 SING N N 3 059 C37 C38 SING Y N 4 059 C37 H37 SING N N 5 059 C38 C39 DOUB Y N 6 059 C38 H38 SING N N 7 059 C39 C40 SING Y N 8 059 C39 H39 SING N N 9 059 C40 C35 DOUB Y N 10 059 C40 H40 SING N N 11 059 C35 C34 SING N N 12 059 C34 C33 SING N N 13 059 C34 H341 SING N N 14 059 C34 H342 SING N N 15 059 C33 S32 SING N N 16 059 C33 H331 SING N N 17 059 C33 H332 SING N N 18 059 S32 N31 SING N N 19 059 S32 O33 DOUB N N 20 059 S32 O32 DOUB N N 21 059 N31 C27 SING N N 22 059 N31 HN31 SING N N 23 059 C27 P24 SING N N 24 059 C27 C28 SING N N 25 059 C27 H27 SING N N 26 059 C28 C30 SING N N 27 059 C28 C29 SING N N 28 059 C28 H28 SING N N 29 059 C30 H301 SING N N 30 059 C30 H302 SING N N 31 059 C30 H303 SING N N 32 059 C29 H291 SING N N 33 059 C29 H292 SING N N 34 059 C29 H293 SING N N 35 059 P24 C15 SING N N 36 059 P24 O26 DOUB N N 37 059 P24 O25 SING N N 38 059 O25 HO25 SING N N 39 059 C15 C1 SING N N 40 059 C15 H151 SING N N 41 059 C15 H152 SING N N 42 059 C1 C3 SING N N 43 059 C1 C2 SING N N 44 059 C1 H1 SING N N 45 059 C2 O14 DOUB N N 46 059 C2 O13 SING N N 47 059 O13 HO13 SING N N 48 059 C3 C4 DOUB Y N 49 059 C3 C8 SING Y N 50 059 C8 C7 DOUB Y N 51 059 C8 H8 SING N N 52 059 C4 C5 SING Y N 53 059 C4 H4 SING N N 54 059 C5 C6 DOUB Y N 55 059 C5 H5 SING N N 56 059 C6 C7 SING Y N 57 059 C6 H6 SING N N 58 059 C7 C9 SING N N 59 059 C9 N10 SING N N 60 059 C9 H91 SING N N 61 059 C9 H92 SING N N 62 059 N10 H101 SING N N 63 059 N10 H102 SING N N 64 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 059 SMILES ACDLabs 10.04 O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCc2ccccc2 059 SMILES_CANONICAL CACTVS 3.341 CC(C)[C@H](N[S](=O)(=O)CCc1ccccc1)[P@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2 059 SMILES CACTVS 3.341 CC(C)[CH](N[S](=O)(=O)CCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2 059 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O 059 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C(NS(=O)(=O)CCc1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O 059 InChI InChI 1.02b InChI=1/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1/f/h25,27H 059 InChIKey InChI 1.02b CTQDLSDUHUFBQW-LNQLJJTMDV # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 059 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[3-(aminomethyl)phenyl]-3-{(S)-hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid" 059 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(phenethylsulfonylamino)propyl]phosphoryl]propanoic acid" # data_061 # _chem_comp.id 061 _chem_comp.name "2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms L-159,061 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 452.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 061 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A8T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 061 N1 N1 N 0 1 Y N N 10.492 33.975 -1.556 -1.265 1.201 -2.304 N1 061 1 061 N2 N2 N 0 1 Y N N 9.669 33.668 -0.577 -2.356 1.431 -1.666 N2 061 2 061 N3 N3 N 0 1 Y N N 8.459 33.910 -0.993 -3.372 1.286 -2.446 N3 061 3 061 N4 N4 N 0 1 Y N N 8.465 34.436 -2.243 -2.868 0.932 -3.710 N4 061 4 061 C5 C5 C 0 1 Y N N 9.792 34.422 -2.613 -1.521 0.897 -3.560 C5 061 5 061 C6 C6 C 0 1 Y N N 10.183 34.924 -3.943 -0.527 0.572 -4.605 C6 061 6 061 C7 C7 C 0 1 Y N N 9.664 36.172 -4.395 0.598 -0.207 -4.293 C7 061 7 061 C8 C8 C 0 1 Y N N 9.959 36.649 -5.666 1.525 -0.506 -5.287 C8 061 8 061 C9 C9 C 0 1 Y N N 10.772 35.898 -6.507 1.339 -0.032 -6.570 C9 061 9 061 C10 C10 C 0 1 Y N N 11.276 34.667 -6.098 0.232 0.740 -6.877 C10 061 10 061 C11 C11 C 0 1 Y N N 10.984 34.187 -4.804 -0.697 1.047 -5.905 C11 061 11 061 C12 C12 C 0 1 Y N N 8.797 36.928 -3.457 0.794 -0.715 -2.914 C12 061 12 061 C13 C13 C 0 1 Y N N 9.128 38.222 -3.051 1.934 -0.361 -2.194 C13 061 13 061 C14 C14 C 0 1 Y N N 8.340 38.870 -2.070 2.110 -0.836 -0.910 C14 061 14 061 C15 C15 C 0 1 Y N N 7.247 38.186 -1.528 1.159 -1.661 -0.338 C15 061 15 061 C16 C16 C 0 1 Y N N 6.940 36.885 -1.942 0.029 -2.020 -1.050 C16 061 16 061 C17 C17 C 0 1 Y N N 7.745 36.203 -2.862 -0.161 -1.547 -2.332 C17 061 17 061 C18 C18 C 0 1 N N N 6.295 38.746 -0.504 1.358 -2.177 1.063 C18 061 18 061 N19 N19 N 0 1 Y N N 6.565 39.943 0.270 0.672 -1.294 2.010 N19 061 19 061 C20 C20 C 0 1 Y N N 6.449 41.168 -0.279 1.365 -0.306 2.634 C20 061 20 061 C21 C21 C 0 1 N N N 6.131 41.373 -1.729 2.831 -0.152 2.318 C21 061 21 061 C22 C22 C 0 1 N N N 5.111 40.515 -2.411 3.412 0.997 3.144 C22 061 22 061 C23 C23 C 0 1 N N N 5.221 40.535 -3.936 4.900 1.153 2.823 C23 061 23 061 C24 C24 C 0 1 N N N 4.828 41.940 -4.483 5.482 2.302 3.649 C24 061 24 061 N25 N25 N 0 1 Y N N 6.644 42.260 0.424 0.829 0.515 3.483 N25 061 25 061 C26 C26 C 0 1 Y N N 6.942 42.248 1.717 -0.484 0.438 3.816 C26 061 26 061 C27 C27 C 0 1 Y N N 7.062 43.436 2.453 -1.060 1.322 4.731 C27 061 27 061 C28 C28 C 0 1 Y N N 7.389 43.371 3.812 -2.386 1.212 5.040 C28 061 28 061 C29 C29 C 0 1 Y N N 7.541 42.130 4.465 -3.178 0.226 4.456 C29 061 29 061 O30 O30 O 0 1 N N N 7.842 42.130 5.807 -4.495 0.138 4.781 O30 061 30 061 C31 C31 C 0 1 Y N N 7.386 40.942 3.741 -2.634 -0.661 3.547 C31 061 31 061 C32 C32 C 0 1 Y N N 7.097 41.010 2.375 -1.283 -0.562 3.221 C32 061 32 061 C33 C33 C 0 1 Y N N 6.894 39.800 1.548 -0.645 -1.477 2.263 C33 061 33 061 O34 O34 O 0 1 N N N 6.982 38.703 2.064 -1.277 -2.361 1.715 O34 061 34 061 HN4 HN4 H 0 1 N N N 7.661 34.764 -2.778 -3.376 0.752 -4.517 HN4 061 35 061 H8 H8 H 0 1 N N N 9.551 37.616 -6.004 2.391 -1.109 -5.054 H8 061 36 061 H9 H9 H 0 1 N N N 11.020 36.283 -7.510 2.061 -0.266 -7.339 H9 061 37 061 H10 H10 H 0 1 N N N 11.899 34.078 -6.791 0.096 1.106 -7.884 H10 061 38 061 H11 H11 H 0 1 N N N 11.388 33.220 -4.460 -1.558 1.650 -6.152 H11 061 39 061 H13 H13 H 0 1 N N N 10.000 38.725 -3.499 2.677 0.283 -2.639 H13 061 40 061 H14 H14 H 0 1 N N N 8.574 39.893 -1.732 2.993 -0.562 -0.351 H14 061 41 061 H16 H16 H 0 1 N N N 6.044 36.386 -1.534 -0.710 -2.665 -0.598 H16 061 42 061 H17 H17 H 0 1 N N N 7.559 35.143 -3.106 -1.046 -1.824 -2.885 H17 061 43 061 H181 1H18 H 0 0 N N N 5.313 38.895 -1.012 2.423 -2.199 1.294 H181 061 44 061 H182 2H18 H 0 0 N N N 6.069 37.928 0.219 0.948 -3.184 1.142 H182 061 45 061 H211 1H21 H 0 0 N N N 5.845 42.440 -1.876 2.953 0.064 1.257 H211 061 46 061 H212 2H21 H 0 0 N N N 7.082 41.312 -2.307 3.354 -1.076 2.563 H212 061 47 061 H221 1H22 H 0 0 N N N 5.152 39.469 -2.025 3.290 0.780 4.205 H221 061 48 061 H222 2H22 H 0 0 N N N 4.081 40.791 -2.085 2.889 1.921 2.899 H222 061 49 061 H231 1H23 H 0 0 N N N 6.231 40.218 -4.285 5.022 1.370 1.762 H231 061 50 061 H232 2H23 H 0 0 N N N 4.622 39.721 -4.408 5.423 0.229 3.068 H232 061 51 061 H241 1H24 H 0 0 N N N 4.908 41.954 -5.595 6.542 2.414 3.420 H241 061 52 061 H242 2H24 H 0 0 N N N 3.817 42.256 -4.133 4.958 3.227 3.404 H242 061 53 061 H243 3H24 H 0 0 N N N 5.426 42.753 -4.010 5.359 2.086 4.710 H243 061 54 061 H27 H27 H 0 1 N N N 6.900 44.413 1.967 -0.459 2.092 5.192 H27 061 55 061 H28 H28 H 0 1 N N N 7.528 44.309 4.375 -2.826 1.899 5.749 H28 061 56 061 HOU HOU H 0 1 N N N 7.944 41.294 6.246 -4.976 0.698 4.156 HOU 061 57 061 H31 H31 H 0 1 N N N 7.490 39.964 4.240 -3.249 -1.425 3.095 H31 061 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 061 N1 N2 SING Y N 1 061 N1 C5 DOUB Y N 2 061 N2 N3 DOUB Y N 3 061 N3 N4 SING Y N 4 061 N4 C5 SING Y N 5 061 N4 HN4 SING N N 6 061 C5 C6 SING N N 7 061 C6 C7 SING Y N 8 061 C6 C11 DOUB Y N 9 061 C7 C8 DOUB Y N 10 061 C7 C12 SING N N 11 061 C8 C9 SING Y N 12 061 C8 H8 SING N N 13 061 C9 C10 DOUB Y N 14 061 C9 H9 SING N N 15 061 C10 C11 SING Y N 16 061 C10 H10 SING N N 17 061 C11 H11 SING N N 18 061 C12 C13 DOUB Y N 19 061 C12 C17 SING Y N 20 061 C13 C14 SING Y N 21 061 C13 H13 SING N N 22 061 C14 C15 DOUB Y N 23 061 C14 H14 SING N N 24 061 C15 C16 SING Y N 25 061 C15 C18 SING N N 26 061 C16 C17 DOUB Y N 27 061 C16 H16 SING N N 28 061 C17 H17 SING N N 29 061 C18 N19 SING N N 30 061 C18 H181 SING N N 31 061 C18 H182 SING N N 32 061 N19 C20 SING Y N 33 061 N19 C33 SING Y N 34 061 C20 C21 SING N N 35 061 C20 N25 DOUB Y N 36 061 C21 C22 SING N N 37 061 C21 H211 SING N N 38 061 C21 H212 SING N N 39 061 C22 C23 SING N N 40 061 C22 H221 SING N N 41 061 C22 H222 SING N N 42 061 C23 C24 SING N N 43 061 C23 H231 SING N N 44 061 C23 H232 SING N N 45 061 C24 H241 SING N N 46 061 C24 H242 SING N N 47 061 C24 H243 SING N N 48 061 N25 C26 SING Y N 49 061 C26 C27 DOUB Y N 50 061 C26 C32 SING Y N 51 061 C27 C28 SING Y N 52 061 C27 H27 SING N N 53 061 C28 C29 DOUB Y N 54 061 C28 H28 SING N N 55 061 C29 O30 SING N N 56 061 C29 C31 SING Y N 57 061 O30 HOU SING N N 58 061 C31 C32 DOUB Y N 59 061 C31 H31 SING N N 60 061 C32 C33 SING Y N 61 061 C33 O34 DOUB N N 62 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 061 SMILES ACDLabs 10.04 O=C1c5cc(O)ccc5N=C(N1Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC 061 SMILES_CANONICAL CACTVS 3.341 CCCCC1=Nc2ccc(O)cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5 061 SMILES CACTVS 3.341 CCCCC1=Nc2ccc(O)cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5 061 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)O 061 SMILES "OpenEye OEToolkits" 1.5.0 CCCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)O 061 InChI InChI 1.02b InChI=1/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,33H,2-3,8,16H2,1H3,(H,28,29,30,31)/f/h28H 061 InChIKey InChI 1.02b UNVNHFHIKCWHHG-LBOYIXSDCP # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 061 "SYSTEMATIC NAME" ACDLabs 10.04 "2-butyl-6-hydroxy-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}quinazolin-4(3H)-one" 061 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-butyl-6-hydroxy-3-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one # data_062 # _chem_comp.id 062 _chem_comp.name "3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 Cl N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-26 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 492.954 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 062 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZRB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 062 N1 N1 N 1 1 Y N N 21.697 -15.284 24.650 -4.862 1.453 2.416 N1 062 1 062 C2 C2 C 0 1 Y N N 21.532 -16.318 23.691 -4.908 0.158 2.174 C2 062 2 062 C3 C3 C 0 1 Y N N 20.195 -16.478 23.192 -4.326 -0.366 1.021 C3 062 3 062 C4 C4 C 0 1 Y N N 19.209 -15.580 23.691 -3.700 0.509 0.132 C4 062 4 062 C5 C5 C 0 1 Y N N 19.394 -14.558 24.702 -3.672 1.856 0.427 C5 062 5 062 C6 C6 C 0 1 Y N N 20.730 -14.429 25.222 -4.272 2.300 1.593 C6 062 6 062 C10 C10 C 0 1 Y N N 19.544 -17.374 22.224 -4.228 -1.751 0.500 C10 062 7 062 C11 C11 C 0 1 Y N N 18.141 -17.004 22.173 -3.539 -1.743 -0.710 C11 062 8 062 C12 C12 C 0 1 N N R 17.885 -15.779 23.008 -3.165 -0.312 -1.012 C12 062 9 062 C13 C13 C 0 1 Y N N 20.005 -18.470 21.307 -4.692 -2.963 1.014 C13 062 10 062 C14 C14 C 0 1 Y N N 19.003 -19.076 20.407 -4.466 -4.136 0.325 C14 062 11 062 C15 C15 C 0 1 Y N N 17.578 -18.666 20.352 -3.781 -4.118 -0.877 C15 062 12 062 C16 C16 C 0 1 Y N N 17.155 -17.603 21.272 -3.319 -2.920 -1.393 C16 062 13 062 O21 O21 O 0 1 N N N 16.968 -16.054 24.021 -3.766 0.106 -2.240 O21 062 14 062 C22 C22 C 0 1 N N N 17.468 -14.488 22.219 -1.667 -0.173 -1.095 C22 062 15 062 N23 N23 N 0 1 N N N 18.165 -14.000 21.153 -1.122 0.856 -1.774 N23 062 16 062 C24 C24 C 0 1 N N S 17.573 -12.815 20.456 0.315 1.180 -1.838 C24 062 17 062 C25 C25 C 0 1 N N N 18.275 -12.782 19.093 0.368 2.693 -2.167 C25 062 18 062 C26 C26 C 0 1 N N N 19.640 -13.126 19.653 -0.831 2.843 -3.140 C26 062 19 062 C27 C27 C 0 1 N N N 19.476 -14.342 20.541 -1.863 1.845 -2.573 C27 062 20 062 C34 C34 C 0 1 N N N 16.052 -12.782 20.295 0.974 0.909 -0.510 C34 062 21 062 N36 N36 N 0 1 N N N 15.455 -11.590 20.494 2.292 0.636 -0.455 N36 062 22 062 C37 C37 C 0 1 N N N 14.011 -11.466 20.223 2.933 0.372 0.836 C37 062 23 062 C38 C38 C 0 1 Y N N 13.164 -11.415 21.463 4.399 0.097 0.623 C38 062 24 062 C41 C41 C 0 1 Y N N 13.176 -10.186 22.189 4.863 -1.205 0.610 C41 062 25 062 C42 C42 C 0 1 Y N N 12.268 -10.107 23.310 6.209 -1.458 0.414 C42 062 26 062 C43 C43 C 0 1 Y N N 11.373 -11.180 23.685 7.089 -0.407 0.227 C43 062 27 062 C44 C44 C 0 1 Y N N 11.386 -12.427 22.955 6.623 0.894 0.235 C44 062 28 062 C45 C45 C 0 1 Y N N 12.303 -12.501 21.847 5.278 1.146 0.430 C45 062 29 062 CL1 CL1 CL 0 0 N N N 12.283 -8.650 24.306 6.794 -3.092 0.405 CL1 062 30 062 C53 C53 C 0 1 N N N 12.276 -13.769 21.011 4.770 2.565 0.438 C53 062 31 062 N54 N54 N 0 1 N N N 13.225 -14.773 21.490 4.590 3.012 1.826 N54 062 32 062 O60 O60 O -1 1 N N N 22.883 -14.935 24.998 -5.463 1.952 3.598 O60 062 33 062 O63 O63 O 0 1 N N N 16.462 -13.890 22.594 -0.952 -0.987 -0.551 O63 062 34 062 O64 O64 O 0 1 N N N 15.432 -13.801 20.002 0.317 0.936 0.510 O64 062 35 062 H2 H2 H 0 1 N N N 22.375 -16.947 23.360 -5.400 -0.501 2.874 H2 062 36 062 H5 H5 H 0 1 N N N 18.568 -13.917 25.054 -3.192 2.554 -0.243 H5 062 37 062 H6 H6 H 0 1 N N N 20.998 -13.712 26.016 -4.258 3.354 1.831 H6 062 38 062 H13 H13 H 0 1 N N N 21.050 -18.820 21.294 -5.228 -2.982 1.952 H13 062 39 062 H14 H14 H 0 1 N N N 19.339 -19.883 19.735 -4.826 -5.073 0.724 H14 062 40 062 H15 H15 H 0 1 N N N 16.861 -19.132 19.655 -3.607 -5.039 -1.413 H15 062 41 062 H16 H16 H 0 1 N N N 16.107 -17.258 21.286 -2.784 -2.908 -2.332 H16 062 42 062 H21 H21 H 0 1 N N N 16.131 -16.179 23.589 -3.743 1.072 -2.248 H21 062 43 062 H24 H24 H 0 1 N N N 17.742 -11.914 21.091 0.799 0.603 -2.626 H24 062 44 062 H251 1H25 H 0 0 N N N 17.866 -13.422 18.276 0.220 3.293 -1.269 H251 062 45 062 H252 2H25 H 0 0 N N N 18.178 -11.858 18.475 1.306 2.953 -2.659 H252 062 46 062 H261 1H26 H 0 0 N N N 20.411 -13.267 18.860 -1.223 3.859 -3.115 H261 062 47 062 H262 2H26 H 0 0 N N N 20.123 -12.268 20.176 -0.542 2.564 -4.153 H262 062 48 062 H271 1H27 H 0 0 N N N 20.311 -14.554 21.247 -2.579 2.371 -1.942 H271 062 49 062 H272 2H27 H 0 0 N N N 19.543 -15.334 20.038 -2.383 1.345 -3.390 H272 062 50 062 H36 H36 H 0 1 N N N 16.054 -10.834 20.826 2.817 0.614 -1.270 H36 062 51 062 H371 1H37 H 0 0 N N N 13.807 -10.584 19.571 2.465 -0.495 1.303 H371 062 52 062 H372 2H37 H 0 0 N N N 13.666 -12.282 19.545 2.817 1.241 1.484 H372 062 53 062 H41 H41 H 0 1 N N N 13.841 -9.354 21.903 4.176 -2.025 0.756 H41 062 54 062 H43 H43 H 0 1 N N N 10.677 -11.046 24.531 8.140 -0.603 0.074 H43 062 55 062 H44 H44 H 0 1 N N N 10.733 -13.273 23.227 7.310 1.715 0.088 H44 062 56 062 H531 1H53 H 0 0 N N N 11.244 -14.188 20.949 3.816 2.613 -0.086 H531 062 57 062 H532 2H53 H 0 0 N N N 12.441 -13.542 19.931 5.492 3.212 -0.061 H532 062 58 062 H541 1H54 H 0 0 N N N 13.206 -15.624 20.928 4.251 3.961 1.783 H541 062 59 062 H542 2H54 H 0 0 N N N 13.073 -14.980 22.477 3.843 2.455 2.215 H542 062 60 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 062 N1 C2 DOUB Y N 1 062 N1 C6 SING Y N 2 062 N1 O60 SING N N 3 062 C2 C3 SING Y N 4 062 C2 H2 SING N N 5 062 C3 C4 DOUB Y N 6 062 C3 C10 SING N N 7 062 C4 C5 SING Y N 8 062 C4 C12 SING N N 9 062 C5 C6 DOUB Y N 10 062 C5 H5 SING N N 11 062 C6 H6 SING N N 12 062 C10 C11 DOUB Y N 13 062 C10 C13 SING Y N 14 062 C11 C12 SING N N 15 062 C11 C16 SING Y N 16 062 C12 O21 SING N N 17 062 C12 C22 SING N N 18 062 C13 C14 DOUB Y N 19 062 C13 H13 SING N N 20 062 C14 C15 SING Y N 21 062 C14 H14 SING N N 22 062 C15 C16 DOUB Y N 23 062 C15 H15 SING N N 24 062 C16 H16 SING N N 25 062 O21 H21 SING N N 26 062 C22 N23 SING N N 27 062 C22 O63 DOUB N N 28 062 N23 C24 SING N N 29 062 N23 C27 SING N N 30 062 C24 C25 SING N N 31 062 C24 C34 SING N N 32 062 C24 H24 SING N N 33 062 C25 C26 SING N N 34 062 C25 H251 SING N N 35 062 C25 H252 SING N N 36 062 C26 C27 SING N N 37 062 C26 H261 SING N N 38 062 C26 H262 SING N N 39 062 C27 H271 SING N N 40 062 C27 H272 SING N N 41 062 C34 N36 SING N N 42 062 C34 O64 DOUB N N 43 062 N36 C37 SING N N 44 062 N36 H36 SING N N 45 062 C37 C38 SING N N 46 062 C37 H371 SING N N 47 062 C37 H372 SING N N 48 062 C38 C41 DOUB Y N 49 062 C38 C45 SING Y N 50 062 C41 C42 SING Y N 51 062 C41 H41 SING N N 52 062 C42 C43 DOUB Y N 53 062 C42 CL1 SING N N 54 062 C43 C44 SING Y N 55 062 C43 H43 SING N N 56 062 C44 C45 DOUB Y N 57 062 C44 H44 SING N N 58 062 C45 C53 SING N N 59 062 C53 N54 SING N N 60 062 C53 H531 SING N N 61 062 C53 H532 SING N N 62 062 N54 H541 SING N N 63 062 N54 H542 SING N N 64 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 062 SMILES ACDLabs 10.04 O=C(NCc1cc(Cl)ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O-])ccc34)CCC5 062 SMILES_CANONICAL CACTVS 3.341 NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@]3(O)c4ccccc4c5c[n+]([O-])ccc35 062 SMILES CACTVS 3.341 NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[C]3(O)c4ccccc4c5c[n+]([O-])ccc35 062 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)-c3c[n+](ccc3[C@]2(C(=O)N4CCC[C@H]4C(=O)NCc5cc(ccc5CN)Cl)O)[O-] 062 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)-c3c[n+](ccc3C2(C(=O)N4CCCC4C(=O)NCc5cc(ccc5CN)Cl)O)[O-] 062 InChI InChI 1.02b InChI=1/C26H25ClN4O4/c27-18-8-7-16(13-28)17(12-18)14-29-24(32)23-6-3-10-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-30(35)11-9-22(20)26/h1-2,4-5,7-9,11-12,15,23,34H,3,6,10,13-14,28H2,(H,29,32)/t23-,26+/m0/s1/f/h29H 062 InChIKey InChI 1.02b GVACNUIKZUGUGU-OCERDYBVDX # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 062 "SYSTEMATIC NAME" ACDLabs 10.04 N-[2-(aminomethyl)-5-chlorobenzyl]-1-{[(5R)-5-hydroxy-2-oxido-5H-indeno[1,2-c]pyridin-5-yl]carbonyl}-L-prolinamide 062 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(5R)-5-hydroxy-2-oxido-indeno[3,2-c]pyridin-2-ium-5-yl]carbonyl-pyrrolidine-2-carboxamide # data_064 # _chem_comp.id 064 _chem_comp.name "3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H22 Cl3 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-05 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 542.838 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 064 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3DCT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 064 C1 C1 C 0 1 Y N N 133.853 24.031 81.141 4.826 0.312 0.407 C1 064 1 064 N4 N4 N 0 1 Y N N 133.181 23.266 82.076 5.975 -0.236 0.718 N4 064 2 064 C5 C5 C 0 1 Y N N 135.280 22.871 82.368 4.528 -1.469 1.641 C5 064 3 064 C6 C6 C 0 1 N N N 136.463 24.346 80.586 2.330 -0.312 0.974 C6 064 4 064 C7 C7 C 0 1 Y N N 133.080 24.384 78.828 5.082 1.590 -1.719 C7 064 5 064 C8 C8 C 0 1 Y N N 132.830 26.221 80.529 3.938 2.627 0.133 C8 064 6 064 C10 C10 C 0 1 N N N 136.536 22.208 82.985 3.963 -2.608 2.450 C10 064 7 064 C16 C16 C 0 1 N N N 136.840 22.741 84.417 4.382 -3.938 1.820 C16 064 8 064 C17 C17 C 0 1 N N N 136.363 20.692 83.029 4.498 -2.530 3.881 C17 064 9 064 C18 C18 C 0 1 Y N N 137.312 26.458 79.602 0.433 -1.073 -0.239 C18 064 10 064 C19 C19 C 0 1 Y N N 132.089 26.519 78.180 4.210 3.812 -1.932 C19 064 11 064 C20 C20 C 0 1 Y N N 137.601 27.852 79.635 -0.166 -1.837 -1.232 C20 064 12 064 C21 C21 C 0 1 Y N N 137.801 25.644 78.499 -0.341 -0.263 0.582 C21 064 13 064 C22 C22 C 0 1 Y N N 138.386 28.432 78.636 -1.533 -1.790 -1.412 C22 064 14 064 C23 C23 C 0 1 Y N N 138.608 26.229 77.466 -1.708 -0.213 0.414 C23 064 15 064 C24 C24 C 0 1 Y N N 138.883 27.662 77.544 -2.315 -0.971 -0.591 C24 064 16 064 C26 C26 C 0 1 N N N 139.729 28.422 76.555 -3.776 -0.920 -0.774 C26 064 17 064 C27 C27 C 0 1 N N N 140.818 27.974 76.028 -4.527 -0.145 0.025 C27 064 18 064 C28 C28 C 0 1 Y N N 141.818 28.686 75.191 -5.988 -0.094 -0.159 C28 064 19 064 C29 C29 C 0 1 Y N N 142.082 29.997 75.565 -6.770 0.710 0.671 C29 064 20 064 C30 C30 C 0 1 Y N N 142.545 28.070 74.094 -6.595 -0.849 -1.168 C30 064 21 064 C32 C32 C 0 1 Y N N 143.499 28.884 73.389 -7.964 -0.802 -1.340 C32 064 22 064 C2 C2 C 0 1 Y N N 135.223 23.787 81.327 3.825 -0.497 1.016 C2 064 23 064 C3 C3 C 0 1 Y N N 133.278 24.870 80.189 4.611 1.533 -0.408 C3 064 24 064 O9 O9 O 0 1 Y N N 134.002 22.576 82.810 5.823 -1.222 1.400 O9 064 25 064 O11 O11 O 0 1 N N N 136.563 25.824 80.605 1.779 -1.123 -0.066 O11 064 26 064 C12 C12 C 0 1 Y N N 132.503 25.214 77.842 4.879 2.730 -2.474 C12 064 27 064 CL13 CL13 CL 0 0 N N N 133.593 22.763 78.292 5.929 0.236 -2.400 CL13 064 28 064 C14 C14 C 0 1 Y N N 132.269 27.029 79.520 3.741 3.761 -0.632 C14 064 29 064 CL15 CL15 CL 0 0 N N N 133.001 26.962 82.124 3.347 2.565 1.764 CL15 064 30 064 CL25 CL25 CL 0 0 N N N 138.691 30.138 78.753 -2.280 -2.744 -2.654 CL25 064 31 064 C31 C31 C 0 1 Y N N 143.011 30.804 74.892 -8.151 0.752 0.490 C31 064 32 064 C33 C33 C 0 1 Y N N 143.726 30.244 73.794 -8.743 -0.012 -0.520 C33 064 33 064 C34 C34 C 0 1 N N N 143.271 32.229 75.340 -8.987 1.601 1.363 C34 064 34 064 O35 O35 O 0 1 N N N 144.191 32.983 74.668 -8.470 2.264 2.240 O35 064 35 064 O36 O36 O 0 1 N N N 142.668 32.721 76.316 -10.322 1.640 1.187 O36 064 36 064 H6 H6 H 0 1 N N N 136.405 24.023 79.536 1.901 -0.608 1.931 H6 064 37 064 H6A H6A H 0 1 N N N 137.350 23.958 81.109 2.098 0.735 0.779 H6A 064 38 064 H10 H10 H 0 1 N N N 137.389 22.469 82.342 2.876 -2.539 2.465 H10 064 39 064 H16 H16 H 0 1 N N N 136.912 21.895 85.116 5.470 -4.006 1.806 H16 064 40 064 H16A H16A H 0 0 N N N 137.792 23.291 84.409 3.974 -4.761 2.405 H16A 064 41 064 H16B H16B H 0 0 N N N 136.030 23.413 84.737 4.001 -3.993 0.800 H16B 064 42 064 H17 H17 H 0 1 N N N 136.321 20.297 82.003 4.200 -1.583 4.330 H17 064 43 064 H17A H17A H 0 0 N N N 137.214 20.241 83.561 4.090 -3.354 4.467 H17A 064 44 064 H17B H17B H 0 0 N N N 135.429 20.445 83.555 5.586 -2.599 3.867 H17B 064 45 064 H19 H19 H 0 1 N N N 131.632 27.145 77.428 4.054 4.700 -2.525 H19 064 46 064 H20 H20 H 0 1 N N N 137.212 28.463 80.436 0.439 -2.469 -1.865 H20 064 47 064 H21 H21 H 0 1 N N N 137.555 24.593 78.457 0.130 0.329 1.353 H21 064 48 064 H23 H23 H 0 1 N N N 138.999 25.629 76.657 -2.308 0.418 1.053 H23 064 49 064 H26 H26 H 0 1 N N N 139.401 29.410 76.268 -4.243 -1.507 -1.551 H26 064 50 064 H27 H27 H 0 1 N N N 141.033 26.934 76.223 -4.059 0.442 0.802 H27 064 51 064 H29 H29 H 0 1 N N N 141.550 30.412 76.408 -6.307 1.298 1.449 H29 064 52 064 H30 H30 H 0 1 N N N 142.376 27.040 73.818 -5.991 -1.469 -1.814 H30 064 53 064 H32 H32 H 0 1 N N N 144.046 28.472 72.554 -8.427 -1.386 -2.122 H32 064 54 064 H12 H12 H 0 1 N N N 132.379 24.851 76.833 5.244 2.775 -3.490 H12 064 55 064 H14 H14 H 0 1 N N N 131.970 28.041 79.751 3.218 4.609 -0.214 H14 064 56 064 H33 H33 H 0 1 N N N 144.446 30.848 73.261 -9.814 0.019 -0.661 H33 064 57 064 HO36 HO36 H 0 0 N N N 142.963 33.613 76.454 -10.827 2.210 1.783 HO36 064 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 064 C3 C1 SING Y N 1 064 C1 C2 SING Y N 2 064 C1 N4 DOUB Y N 3 064 N4 O9 SING Y N 4 064 C2 C5 DOUB N N 5 064 C5 O9 SING N N 6 064 C5 C10 SING N N 7 064 C6 O11 SING N N 8 064 C6 C2 SING N N 9 064 C6 H6 SING Y N 10 064 C6 H6A SING N N 11 064 C12 C7 DOUB N N 12 064 CL13 C7 SING N N 13 064 C7 C3 SING N N 14 064 C14 C8 SING N N 15 064 C3 C8 DOUB N N 16 064 C8 CL15 SING N N 17 064 C10 C17 SING N N 18 064 C10 C16 SING N N 19 064 C10 H10 SING N N 20 064 C16 H16 SING Y N 21 064 C16 H16A SING N N 22 064 C16 H16B SING Y N 23 064 C17 H17 SING N N 24 064 C17 H17A SING N N 25 064 C17 H17B SING Y N 26 064 C21 C18 DOUB N N 27 064 C18 C20 SING Y N 28 064 C18 O11 SING N N 29 064 C12 C19 SING Y N 30 064 C19 C14 DOUB Y N 31 064 C19 H19 SING N N 32 064 C22 C20 DOUB Y N 33 064 C20 H20 SING N N 34 064 C23 C21 SING N N 35 064 C21 H21 SING N E 36 064 C24 C22 SING N N 37 064 C22 CL25 SING N N 38 064 C23 C24 DOUB Y N 39 064 C23 H23 SING N N 40 064 C26 C24 SING Y N 41 064 C27 C26 DOUB N N 42 064 C26 H26 SING Y N 43 064 C28 C27 SING Y N 44 064 C27 H27 SING N N 45 064 C30 C28 DOUB Y N 46 064 C28 C29 SING N N 47 064 C31 C29 DOUB Y N 48 064 C29 H29 SING Y N 49 064 C32 C30 SING Y N 50 064 C30 H30 SING N N 51 064 C32 C33 DOUB N N 52 064 C32 H32 SING Y N 53 064 C12 H12 SING N N 54 064 C14 H14 SING Y N 55 064 C33 C31 SING N N 56 064 C31 C34 SING Y N 57 064 C33 H33 SING N N 58 064 O35 C34 DOUB N N 59 064 C34 O36 SING N N 60 064 O36 HO36 SING N N 61 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 064 SMILES ACDLabs 10.04 O=C(O)c1cccc(c1)\C=C\c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4Cl 064 SMILES_CANONICAL CACTVS 3.341 CC(C)c1onc(c1COc2ccc(/C=C/c3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl 064 SMILES CACTVS 3.341 CC(C)c1onc(c1COc2ccc(C=Cc3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl 064 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(c(c3)Cl)\C=C\c4cccc(c4)C(=O)O 064 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(c(c3)Cl)C=Cc4cccc(c4)C(=O)O 064 InChI InChI 1.02b InChI=1/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+/f/h33H 064 InChIKey InChI 1.02b BYTNEISLBIENSA-LXBSRLEDDA # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 064 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid" 064 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid" # data_065 # _chem_comp.id 065 _chem_comp.name (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H36 N2 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "RL-98065, [(1R,5S,6R)-2,8-DIOXABICYCLO[3.3.0]OCT-6-YL]N-[(2S,3R)-4-[(3,4-METHYLENEDIOXYPHENYL)SULFONYL-(2-METHYLPROPYL)AMINO]-3-HYDROXY-1-PHENYL-BUTAN-2-YL] CARBAMATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-03 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 576.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 065 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 065 C2 C2 C 0 1 Y N N 15.799 34.901 17.793 -2.815 4.119 0.295 C2 065 1 065 O39 O39 O 0 1 N N N 15.265 35.815 18.645 -2.172 5.309 0.482 O39 065 2 065 C40 C40 C 0 1 N N N 15.894 37.015 18.389 -1.291 5.452 -0.647 C40 065 3 065 O41 O41 O 0 1 N N N 16.799 36.868 17.367 -1.017 4.094 -1.041 O41 065 4 065 C3 C3 C 0 1 Y N N 16.781 35.543 17.040 -2.108 3.375 -0.646 C3 065 5 065 C4 C4 C 0 1 Y N N 17.559 34.870 16.109 -2.563 2.120 -1.016 C4 065 6 065 C5 C5 C 0 1 Y N N 17.282 33.530 15.964 -3.717 1.609 -0.451 C5 065 7 065 C6 C6 C 0 1 Y N N 16.326 32.906 16.724 -4.419 2.348 0.482 C6 065 8 065 C7 C7 C 0 1 Y N N 15.496 33.580 17.609 -3.970 3.601 0.857 C7 065 9 065 S8 S8 S 0 1 N N N 18.331 32.553 14.941 -4.295 0.013 -0.924 S8 065 10 065 O9 O9 O 0 1 N N N 17.545 31.452 14.434 -5.689 -0.007 -0.649 O9 065 11 065 O10 O10 O 0 1 N N N 18.980 33.460 14.014 -3.753 -0.244 -2.212 O10 065 12 065 N11 N11 N 0 1 N N N 19.545 31.921 15.858 -3.600 -1.084 0.103 N11 065 13 065 C12 C12 C 0 1 N N N 20.405 32.877 16.537 -4.276 -1.449 1.351 C12 065 14 065 C13 C13 C 0 1 N N N 21.888 32.520 16.577 -5.096 -2.721 1.134 C13 065 15 065 C14 C14 C 0 1 N N N 22.458 32.466 15.151 -5.701 -3.172 2.465 C14 065 16 065 C15 C15 C 0 1 N N N 22.643 33.545 17.422 -6.219 -2.440 0.133 C15 065 17 065 C16 C16 C 0 1 N N N 19.278 30.678 16.548 -2.310 -1.690 -0.236 C16 065 18 065 C17 C17 C 0 1 N N R 20.113 29.517 15.990 -1.184 -0.900 0.433 C17 065 19 065 O18 O18 O 0 1 N N N 20.008 28.405 16.907 -1.296 -1.019 1.853 O18 065 20 065 C19 C19 C 0 1 N N S 19.705 29.058 14.609 0.168 -1.455 -0.020 C19 065 21 065 N20 N20 N 0 1 N N N 20.695 28.164 14.084 1.244 -0.624 0.525 N20 065 22 065 C21 C21 C 0 1 N N N 21.568 28.480 13.108 2.439 -0.576 -0.097 C21 065 23 065 O22 O22 O 0 1 N N N 21.649 29.553 12.521 2.623 -1.221 -1.110 O22 065 24 065 O23 O23 O 0 1 N N N 22.393 27.438 12.872 3.428 0.188 0.404 O23 065 25 065 C24 C24 C 0 1 N N R 23.215 27.513 11.686 4.688 0.192 -0.319 C24 065 26 065 C25 C25 C 0 1 N N N 24.542 26.868 12.023 4.709 1.331 -1.354 C25 065 27 065 O26 O26 O 0 1 N N N 24.274 25.460 11.968 5.737 2.250 -0.960 O26 065 28 065 C27 C27 C 0 1 N N R 23.307 25.235 10.957 6.710 1.522 -0.186 C27 065 29 065 O28 O28 O 0 1 N N N 22.257 24.447 11.503 7.283 2.407 0.786 O28 065 30 065 C29 C29 C 0 1 N N N 21.031 25.144 11.549 6.501 2.405 1.985 C29 065 31 065 C30 C30 C 0 1 N N N 21.200 26.374 10.624 5.334 1.417 1.780 C30 065 32 065 C31 C31 C 0 1 N N S 22.695 26.577 10.586 5.855 0.510 0.638 C31 065 33 065 C32 C32 C 0 1 N N N 18.350 28.380 14.514 0.325 -2.890 0.486 C32 065 34 065 C33 C33 C 0 1 Y N N 17.893 26.589 12.795 2.781 -3.347 0.643 C33 065 35 065 C34 C34 C 0 1 Y N N 17.651 26.222 11.479 3.950 -3.887 0.140 C34 065 36 065 C35 C35 C 0 1 Y N N 17.462 27.150 10.495 3.937 -4.559 -1.068 C35 065 37 065 C36 C36 C 0 1 Y N N 17.606 28.509 10.786 2.755 -4.692 -1.772 C36 065 38 065 C37 C37 C 0 1 Y N N 17.872 28.893 12.112 1.586 -4.152 -1.270 C37 065 39 065 C38 C38 C 0 1 Y N N 18.013 27.939 13.106 1.599 -3.479 -0.062 C38 065 40 065 H27 H27 H 0 1 N N N 23.772 24.741 10.091 7.464 1.040 -0.809 H27 065 41 065 H31 H31 H 0 1 N N N 22.946 26.986 9.596 6.404 -0.371 0.972 H31 065 42 065 H24 H24 H 0 1 N N N 23.245 28.566 11.370 4.847 -0.769 -0.808 H24 065 43 065 H141 1H14 H 0 0 N N N 21.631 32.453 14.425 -6.346 -2.386 2.856 H141 065 44 065 H142 2H14 H 0 0 N N N 23.087 33.351 14.974 -6.286 -4.079 2.310 H142 065 45 065 H143 3H14 H 0 0 N N N 23.064 31.555 15.033 -4.901 -3.373 3.178 H143 065 46 065 H13 H13 H 0 1 N N N 22.010 31.527 17.035 -4.451 -3.508 0.743 H13 065 47 065 H151 1H15 H 0 0 N N N 22.824 33.132 18.425 -6.865 -1.653 0.524 H151 065 48 065 H152 2H15 H 0 0 N N N 23.605 33.778 16.942 -5.789 -2.118 -0.815 H152 065 49 065 H153 3H15 H 0 0 N N N 22.043 34.463 17.507 -6.804 -3.346 -0.022 H153 065 50 065 H121 1H12 H 0 0 N N N 20.311 33.838 16.010 -3.532 -1.624 2.129 H121 065 51 065 H122 2H12 H 0 0 N N N 20.069 32.897 17.584 -4.937 -0.638 1.657 H122 065 52 065 H161 1H16 H 0 0 N N N 19.524 30.807 17.612 -2.289 -2.721 0.117 H161 065 53 065 H162 2H16 H 0 0 N N N 18.215 30.432 16.406 -2.174 -1.673 -1.317 H162 065 54 065 H17 H17 H 0 1 N N N 21.145 29.886 15.892 -1.259 0.150 0.150 H17 065 55 065 H18 H18 H 0 1 N N N 19.985 27.591 16.417 -1.238 -1.928 2.177 H18 065 56 065 H19 H19 H 0 1 N N N 19.623 29.985 14.023 0.218 -1.446 -1.109 H19 065 57 065 H321 1H32 H 0 0 N N N 18.360 27.492 15.163 0.364 -2.889 1.575 H321 065 58 065 H322 2H32 H 0 0 N N N 17.589 29.111 14.825 -0.524 -3.488 0.153 H322 065 59 065 H33 H33 H 0 1 N N N 17.987 25.838 13.566 2.790 -2.826 1.589 H33 065 60 065 H34 H34 H 0 1 N N N 17.611 25.173 11.226 4.873 -3.783 0.691 H34 065 61 065 H35 H35 H 0 1 N N N 17.202 26.834 9.495 4.851 -4.981 -1.461 H35 065 62 065 H36 H36 H 0 1 N N N 17.515 29.251 10.007 2.745 -5.216 -2.716 H36 065 63 065 H37 H37 H 0 1 N N N 17.967 29.940 12.357 0.663 -4.255 -1.821 H37 065 64 065 H20 H20 H 0 1 N N N 20.741 27.242 14.469 1.098 -0.109 1.334 H20 065 65 065 H251 1H25 H 0 0 N N N 25.320 27.154 11.300 4.930 0.929 -2.342 H251 065 66 065 H252 2H25 H 0 0 N N N 24.923 27.184 13.005 3.744 1.838 -1.365 H252 065 67 065 H291 1H29 H 0 0 N N N 20.209 24.504 11.196 7.115 2.082 2.826 H291 065 68 065 H292 2H29 H 0 0 N N N 20.782 25.448 12.577 6.111 3.405 2.174 H292 065 69 065 H301 1H30 H 0 0 N N N 20.792 26.185 9.620 5.155 0.836 2.685 H301 065 70 065 H302 2H30 H 0 0 N N N 20.657 27.259 10.986 4.431 1.944 1.473 H302 065 71 065 H6 H6 H 0 1 N N N 16.213 31.836 16.629 -5.320 1.945 0.921 H6 065 72 065 H7 H7 H 0 1 N N N 14.673 33.097 18.114 -4.523 4.178 1.583 H7 065 73 065 H401 1H40 H 0 0 N N N 15.142 37.764 18.101 -1.786 5.992 -1.454 H401 065 74 065 H402 2H40 H 0 0 N N N 16.425 37.342 19.295 -0.371 5.958 -0.353 H402 065 75 065 H4 H4 H 0 1 N N N 18.330 35.364 15.537 -2.017 1.541 -1.745 H4 065 76 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 065 C2 C7 SING Y N 1 065 C2 O39 SING N N 2 065 C2 C3 DOUB Y N 3 065 O39 C40 SING N N 4 065 C40 O41 SING N N 5 065 C40 H401 SING N N 6 065 C40 H402 SING N N 7 065 O41 C3 SING N N 8 065 C3 C4 SING Y N 9 065 C4 C5 DOUB Y N 10 065 C4 H4 SING N N 11 065 C5 S8 SING N N 12 065 C5 C6 SING Y N 13 065 C6 C7 DOUB Y N 14 065 C6 H6 SING N N 15 065 C7 H7 SING N N 16 065 S8 N11 SING N N 17 065 S8 O9 DOUB N N 18 065 S8 O10 DOUB N N 19 065 N11 C12 SING N N 20 065 N11 C16 SING N N 21 065 C12 C13 SING N N 22 065 C12 H121 SING N N 23 065 C12 H122 SING N N 24 065 C13 C14 SING N N 25 065 C13 C15 SING N N 26 065 C13 H13 SING N N 27 065 C14 H141 SING N N 28 065 C14 H142 SING N N 29 065 C14 H143 SING N N 30 065 C15 H151 SING N N 31 065 C15 H152 SING N N 32 065 C15 H153 SING N N 33 065 C16 C17 SING N N 34 065 C16 H161 SING N N 35 065 C16 H162 SING N N 36 065 C17 O18 SING N N 37 065 C17 C19 SING N N 38 065 C17 H17 SING N N 39 065 O18 H18 SING N N 40 065 C19 C32 SING N N 41 065 C19 N20 SING N N 42 065 C19 H19 SING N N 43 065 N20 C21 SING N N 44 065 N20 H20 SING N N 45 065 C21 O22 DOUB N N 46 065 C21 O23 SING N N 47 065 O23 C24 SING N N 48 065 C24 C25 SING N N 49 065 C24 C31 SING N N 50 065 C24 H24 SING N N 51 065 C25 O26 SING N N 52 065 C25 H251 SING N N 53 065 C25 H252 SING N N 54 065 O26 C27 SING N N 55 065 C27 O28 SING N N 56 065 C27 C31 SING N N 57 065 C27 H27 SING N N 58 065 O28 C29 SING N N 59 065 C29 C30 SING N N 60 065 C29 H291 SING N N 61 065 C29 H292 SING N N 62 065 C30 C31 SING N N 63 065 C30 H301 SING N N 64 065 C30 H302 SING N N 65 065 C31 H31 SING N N 66 065 C32 C38 SING N N 67 065 C32 H321 SING N N 68 065 C32 H322 SING N N 69 065 C33 C38 SING Y N 70 065 C33 C34 DOUB Y N 71 065 C33 H33 SING N N 72 065 C34 C35 SING Y N 73 065 C34 H34 SING N N 74 065 C35 C36 DOUB Y N 75 065 C35 H35 SING N N 76 065 C36 C37 SING Y N 77 065 C36 H36 SING N N 78 065 C37 C38 DOUB Y N 79 065 C37 H37 SING N N 80 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 065 SMILES ACDLabs 10.04 O=S(=O)(c2ccc1OCOc1c2)N(CC(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5 065 SMILES_CANONICAL CACTVS 3.341 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5OCOc5c4 065 SMILES CACTVS 3.341 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5OCOc5c4 065 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 065 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 065 InChI InChI 1.02b InChI=1/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1/f/h29H 065 InChIKey InChI 1.02b HNEIRZJZTYYDES-LPLRIBQODX # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 065 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}carbamate" 065 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(2S,3R)-4-(1,3-benzodioxol-5-ylsulfonyl-(2-methylpropyl)amino)-3-hydroxy-1-phenyl-butan-2-yl]carbamate" # data_068 # _chem_comp.id 068 _chem_comp.name ;(3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-22 _chem_comp.pdbx_modified_date 2009-09-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 312.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 068 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2WO9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 068 C19 C19 C 0 1 N N N 47.257 38.810 34.176 7.878 1.458 -0.168 C19 068 1 068 C1 C1 C 0 1 N N N 47.945 40.176 34.102 7.133 0.203 -0.541 C1 068 2 068 O2 O2 O 0 1 N N N 48.049 40.852 35.080 7.725 -0.727 -1.047 O2 068 3 068 C14 C14 C 0 1 Y N N 48.476 40.622 32.803 5.687 0.105 -0.292 C14 068 4 068 C15 C15 C 0 1 Y N N 49.294 41.745 32.694 4.993 -1.060 -0.639 C15 068 5 068 C16 C16 C 0 1 Y N N 49.797 42.118 31.449 3.645 -1.149 -0.406 C16 068 6 068 C13 C13 C 0 1 Y N N 48.205 39.865 31.651 5.003 1.176 0.296 C13 068 7 068 C12 C12 C 0 1 Y N N 48.727 40.260 30.414 3.655 1.083 0.527 C12 068 8 068 C11 C11 C 0 1 Y N N 49.532 41.391 30.291 2.964 -0.078 0.176 C11 068 9 068 C8 C8 C 0 1 Y N N 50.066 41.828 28.951 1.507 -0.176 0.426 C8 068 10 068 C9 C9 C 0 1 Y N N 50.309 43.175 28.683 0.823 0.891 1.007 C9 068 11 068 C10 C10 C 0 1 Y N N 50.765 43.598 27.441 -0.534 0.794 1.238 C10 068 12 068 C7 C7 C 0 1 Y N N 50.276 40.955 27.890 0.813 -1.334 0.077 C7 068 13 068 C6 C6 C 0 1 Y N N 50.739 41.367 26.639 -0.544 -1.420 0.312 C6 068 14 068 C5 C5 C 0 1 Y N N 50.998 42.708 26.385 -1.216 -0.360 0.894 C5 068 15 068 C4 C4 C 0 1 N N N 51.506 43.216 25.057 -2.698 -0.460 1.149 C4 068 16 068 C3 C3 C 0 1 N N N 52.338 42.240 24.209 -3.462 0.052 -0.074 C3 068 17 068 C2 C2 C 0 1 N N S 53.016 42.892 22.987 -4.966 -0.050 0.185 C2 068 18 068 O1 O1 O 0 1 N N N 52.037 43.420 22.113 -5.336 -1.424 0.314 O1 068 19 068 C17 C17 C 0 1 N N N 54.105 42.051 22.269 -5.729 0.575 -0.984 C17 068 20 068 C18 C18 C 0 1 N N N 54.922 41.238 23.290 -7.203 0.586 -0.675 C18 068 21 068 O19 O19 O 0 1 N N N 55.727 41.818 24.033 -8.072 1.092 -1.564 O19 068 22 068 O20 O20 O 0 1 N N N 54.722 40.032 23.375 -7.603 0.140 0.374 O20 068 23 068 H191 H191 H 0 0 N N N 47.092 38.426 33.158 8.932 1.345 -0.426 H191 068 24 068 H192 H192 H 0 0 N N N 47.895 38.108 34.733 7.460 2.305 -0.712 H192 068 25 068 H193 H193 H 0 0 N N N 46.290 38.914 34.690 7.783 1.632 0.904 H193 068 26 068 H15 H15 H 0 1 N N N 49.537 42.325 33.572 5.519 -1.889 -1.089 H15 068 27 068 H13 H13 H 0 1 N N N 47.593 38.978 31.720 5.537 2.074 0.569 H13 068 28 068 H16 H16 H 0 1 N N N 50.414 43.002 31.380 3.109 -2.047 -0.673 H16 068 29 068 H12 H12 H 0 1 N N N 48.501 39.675 29.535 3.127 1.908 0.981 H12 068 30 068 H9 H9 H 0 1 N N N 50.139 43.906 29.459 1.355 1.792 1.277 H9 068 31 068 H7 H7 H 0 1 N N N 50.071 39.905 28.041 1.337 -2.162 -0.378 H7 068 32 068 H10 H10 H 0 1 N N N 50.946 44.651 27.284 -1.065 1.620 1.688 H10 068 33 068 H6 H6 H 0 1 N N N 50.897 40.635 25.860 -1.082 -2.316 0.041 H6 068 34 068 H41C H41C H 0 0 N N N 50.625 43.492 24.459 -2.965 -1.500 1.336 H41C 068 35 068 H42C H42C H 0 0 N N N 52.190 44.042 25.304 -2.958 0.144 2.019 H42C 068 36 068 H31C H31C H 0 0 N N N 53.126 41.819 24.851 -3.195 1.092 -0.260 H31C 068 37 068 H32C H32C H 0 0 N N N 51.644 41.479 23.823 -3.201 -0.552 -0.943 H32C 068 38 068 H2 H2 H 0 1 N N N 53.618 43.720 23.390 -5.213 0.480 1.105 H2 068 39 068 H1 H1 H 0 1 N N N 51.221 43.538 22.585 -5.144 -1.958 -0.469 H1 068 40 068 H171 H171 H 0 0 N N N 53.620 41.360 21.564 -5.382 1.597 -1.139 H171 068 41 068 H172 H172 H 0 0 N N N 54.783 42.731 21.732 -5.551 -0.009 -1.888 H172 068 42 068 H19 H19 H 0 1 N N N 56.120 41.189 24.627 -9.008 1.077 -1.320 H19 068 43 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 068 C19 C1 SING N N 1 068 C1 O2 DOUB N N 2 068 C1 C14 SING N N 3 068 C14 C15 SING N N 4 068 C14 C13 DOUB N N 5 068 C15 C16 DOUB N N 6 068 C16 C11 SING Y N 7 068 C13 C12 SING Y N 8 068 C12 C11 DOUB Y N 9 068 C11 C8 SING N N 10 068 C8 C9 SING Y N 11 068 C8 C7 DOUB N N 12 068 C9 C10 DOUB Y N 13 068 C10 C5 SING N N 14 068 C7 C6 SING Y N 15 068 C6 C5 DOUB N N 16 068 C5 C4 SING N N 17 068 C4 C3 SING Y N 18 068 C3 C2 SING Y N 19 068 C2 O1 SING Y N 20 068 C2 C17 SING N N 21 068 C17 C18 SING Y N 22 068 C18 O19 SING N N 23 068 C18 O20 DOUB Y N 24 068 C19 H191 SING N N 25 068 C19 H192 SING Y N 26 068 C19 H193 SING N N 27 068 C15 H15 SING N N 28 068 C13 H13 SING N N 29 068 C16 H16 SING N N 30 068 C12 H12 SING N N 31 068 C9 H9 SING N N 32 068 C7 H7 SING N N 33 068 C10 H10 SING N N 34 068 C6 H6 SING N N 35 068 C4 H41C SING N N 36 068 C4 H42C SING N N 37 068 C3 H31C SING N N 38 068 C3 H32C SING N N 39 068 C2 H2 SING N N 40 068 O1 H1 SING N N 41 068 C17 H171 SING N N 42 068 C17 H172 SING N N 43 068 O19 H19 SING N N 44 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 068 SMILES ACDLabs 10.04 O=C(c2ccc(c1ccc(cc1)CCC(O)CC(=O)O)cc2)C 068 InChI InChI 1.02b InChI=1/C19H20O4/c1-13(20)15-7-9-17(10-8-15)16-5-2-14(3-6-16)4-11-18(21)12-19(22)23/h2-3,5-10,18,21H,4,11-12H2,1H3,(H,22,23)/t18-/m0/s1/f/h22H 068 InChIKey InChI 1.02b QSVVRYPBRVSBDL-XRGIMSDBDS 068 SMILES_CANONICAL CACTVS 3.352 CC(=O)c1ccc(cc1)c2ccc(CC[C@H](O)CC(O)=O)cc2 068 SMILES CACTVS 3.352 CC(=O)c1ccc(cc1)c2ccc(CC[CH](O)CC(O)=O)cc2 068 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CC(=O)c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O 068 SMILES "OpenEye OEToolkits" 1.6.1 CC(=O)c1ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 068 "SYSTEMATIC NAME" ACDLabs 10.04 ;(3S)-5-(4'-acetylbiphenyl-4-yl)-3-hydroxypentanoic acid ; 068 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-5-[4-(4-ethanoylphenyl)phenyl]-3-hydroxy-pentanoic acid" # data_072 # _chem_comp.id 072 _chem_comp.name (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H46 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "THIAZOLIDINONE; GW0072" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 614.837 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 072 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4PRG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 072 S1B S1B S 0 1 N N N 81.739 66.880 42.305 1.412 -1.418 1.819 S1B 072 1 072 C1A C1A C 0 1 N N N 83.675 64.904 42.609 -0.503 -2.064 0.191 C1A 072 2 072 C1B C1B C 0 1 N N S 82.137 65.114 42.141 -0.335 -1.998 1.700 C1B 072 3 072 O1A O1A O 0 1 N N N 84.162 63.740 42.752 -1.438 -2.650 -0.312 O1A 072 4 072 C1C C1C C 0 1 N N N 81.707 64.622 40.675 -1.298 -0.985 2.322 C1C 072 5 072 C1D C1D C 0 1 N N N 82.430 65.087 39.274 -0.977 -0.818 3.784 C1D 072 6 072 O1D O1D O 0 1 N N N 83.625 65.373 39.452 -0.134 -1.518 4.304 O1D 072 7 072 C2A C2A C 0 1 N N S 83.491 67.328 42.604 1.527 -0.753 0.102 C2A 072 8 072 C2B C2B C 0 1 N N N 83.495 68.529 43.666 2.865 -1.121 -0.540 C2B 072 9 072 C2C C2C C 0 1 N N N 84.128 69.934 43.290 4.002 -0.438 0.220 C2C 072 10 072 C2D C2D C 0 1 N N N 83.373 71.015 42.358 5.341 -0.806 -0.422 C2D 072 11 072 C2E C2E C 0 1 N N N 84.106 72.383 41.900 6.478 -0.122 0.338 C2E 072 12 072 C2F C2F C 0 1 N N N 84.455 73.599 42.908 7.816 -0.490 -0.304 C2F 072 13 072 C2G C2G C 0 1 N N N 85.441 74.775 42.501 8.954 0.192 0.456 C2G 072 14 072 C2H C2H C 0 1 N N N 87.001 74.587 42.594 10.292 -0.175 -0.186 C2H 072 15 072 N3A N3A N 0 1 N N N 84.397 66.100 42.790 0.410 -1.457 -0.556 N3A 072 16 072 C3B C3B C 0 1 N N N 85.998 66.074 42.759 0.311 -1.487 -2.017 C3B 072 17 072 C3C C3C C 0 1 N N N 86.991 66.773 43.804 -0.505 -0.286 -2.497 C3C 072 18 072 C3D C3D C 0 1 N N N 87.579 66.107 45.089 -0.608 -0.317 -4.024 C3D 072 19 072 C3E C3E C 0 1 N N N 88.278 66.881 46.329 -1.425 0.884 -4.504 C3E 072 20 072 C3F C3F C 0 1 Y N N 89.834 67.162 46.584 -1.527 0.853 -6.007 C3F 072 21 072 C3G C3G C 0 1 Y N N 90.807 66.053 46.703 -2.579 0.188 -6.613 C3G 072 22 072 C3H C3H C 0 1 Y N N 90.319 68.513 46.869 -0.572 1.495 -6.775 C3H 072 23 072 C3I C3I C 0 1 Y N N 92.220 66.304 46.948 -2.678 0.156 -7.988 C3I 072 24 072 C3J C3J C 0 1 Y N N 91.729 68.770 47.178 -0.656 1.466 -8.152 C3J 072 25 072 C3K C3K C 0 1 Y N N 92.688 67.646 47.304 -1.714 0.797 -8.770 C3K 072 26 072 C3L C3L C 0 1 N N N 94.006 67.800 47.967 -1.814 0.766 -10.243 C3L 072 27 072 O3M O3M O 0 1 N N N 94.078 67.948 49.234 -0.883 1.386 -10.994 O3M 072 28 072 O3N O3N O 0 1 N N N 95.045 67.705 47.258 -2.736 0.183 -10.778 O3N 072 29 072 N4A N4A N 0 1 N N N 81.915 65.183 37.921 -1.626 0.109 4.515 N4A 072 30 072 C4B C4B C 0 1 N N N 82.610 66.172 36.897 -1.230 0.356 5.904 C4B 072 31 072 C4C C4C C 0 1 Y N N 82.272 67.768 36.868 -0.174 1.431 5.942 C4C 072 32 072 C4E C4E C 0 1 Y N N 82.750 68.632 35.778 -0.542 2.758 6.053 C4E 072 33 072 C4D C4D C 0 1 Y N N 81.507 68.455 37.918 1.162 1.088 5.870 C4D 072 34 072 C4G C4G C 0 1 Y N N 82.426 70.055 35.714 0.426 3.744 6.088 C4G 072 35 072 C4F C4F C 0 1 Y N N 81.106 69.845 37.820 2.131 2.073 5.900 C4F 072 36 072 C4H C4H C 0 1 Y N N 81.545 70.631 36.699 1.763 3.401 6.011 C4H 072 37 072 C5B C5B C 0 1 N N N 80.515 64.585 37.483 -2.727 0.871 3.921 C5B 072 38 072 C5C C5C C 0 1 Y N N 80.382 62.995 37.233 -4.038 0.215 4.272 C5C 072 39 072 C5D C5D C 0 1 Y N N 79.995 62.108 38.329 -4.654 0.502 5.475 C5D 072 40 072 C5E C5E C 0 1 Y N N 80.390 62.426 35.886 -4.627 -0.668 3.387 C5E 072 41 072 C5F C5F C 0 1 Y N N 79.536 60.750 38.090 -5.857 -0.099 5.797 C5F 072 42 072 C5G C5G C 0 1 Y N N 80.021 61.048 35.645 -5.827 -1.273 3.711 C5G 072 43 072 C5H C5H C 0 1 Y N N 79.590 60.202 36.738 -6.443 -0.987 4.915 C5H 072 44 072 H1B H1B H 0 1 N N N 81.556 64.440 42.813 -0.455 -2.982 2.154 H1B 072 45 072 H1C1 1H1C H 0 0 N N N 81.727 63.507 40.691 -1.193 -0.026 1.815 H1C1 072 46 072 H1C2 2H1C H 0 0 N N N 80.620 64.849 40.566 -2.322 -1.343 2.213 H1C2 072 47 072 H2A H2A H 0 1 N N N 84.013 67.750 41.713 1.372 0.325 0.089 H2A 072 48 072 H2B1 1H2B H 0 0 N N N 82.446 68.697 44.006 2.872 -0.790 -1.579 H2B1 072 49 072 H2B2 2H2B H 0 0 N N N 83.980 68.166 44.601 3.001 -2.202 -0.503 H2B2 072 50 072 H2C1 1H2C H 0 0 N N N 84.397 70.445 44.243 3.995 -0.769 1.259 H2C1 072 51 072 H2C2 2H2C H 0 0 N N N 85.126 69.739 42.834 3.866 0.642 0.183 H2C2 072 52 072 H2D1 1H2D H 0 0 N N N 83.016 70.490 41.440 5.348 -0.474 -1.461 H2D1 072 53 072 H2D2 2H2D H 0 0 N N N 82.412 71.287 42.854 5.477 -1.887 -0.385 H2D2 072 54 072 H2E1 1H2E H 0 0 N N N 85.056 72.092 41.394 6.471 -0.454 1.377 H2E1 072 55 072 H2E2 2H2E H 0 0 N N N 83.507 72.812 41.063 6.342 0.958 0.301 H2E2 072 56 072 H2F1 1H2F H 0 0 N N N 83.492 74.059 43.230 7.824 -0.159 -1.343 H2F1 072 57 072 H2F2 2H2F H 0 0 N N N 84.831 73.154 43.858 7.952 -1.571 -0.267 H2F2 072 58 072 H2G1 1H2G H 0 0 N N N 85.190 75.094 41.462 8.946 -0.138 1.495 H2G1 072 59 072 H2G2 2H2G H 0 0 N N N 85.164 75.680 43.090 8.818 1.273 0.419 H2G2 072 60 072 H2H1 1H2H H 0 0 N N N 87.693 75.412 42.308 11.102 0.311 0.355 H2H1 072 61 072 H2H2 2H2H H 0 0 N N N 87.251 74.267 43.632 10.428 -1.256 -0.149 H2H2 072 62 072 H2H3 3H2H H 0 0 N N N 87.277 73.681 42.004 10.299 0.156 -1.225 H2H3 072 63 072 H3B1 1H3B H 0 0 N N N 86.289 64.998 42.727 1.311 -1.443 -2.450 H3B1 072 64 072 H3B2 2H3B H 0 0 N N N 86.294 66.450 41.752 -0.179 -2.408 -2.329 H3B2 072 65 072 H3C1 1H3C H 0 0 N N N 87.861 67.144 43.213 -1.504 -0.330 -2.065 H3C1 072 66 072 H3C2 2H3C H 0 0 N N N 86.491 67.713 44.135 -0.014 0.635 -2.185 H3C2 072 67 072 H3D1 1H3D H 0 0 N N N 86.760 65.488 45.525 0.390 -0.273 -4.456 H3D1 072 68 072 H3D2 2H3D H 0 0 N N N 88.313 65.344 44.739 -1.099 -1.238 -4.336 H3D2 072 69 072 H3E1 1H3E H 0 0 N N N 87.783 67.879 46.374 -2.425 0.840 -4.071 H3E1 072 70 072 H3E2 2H3E H 0 0 N N N 87.914 66.362 47.246 -0.934 1.805 -4.192 H3E2 072 71 072 H3G H3G H 0 1 N N N 90.468 65.007 46.606 -3.323 -0.307 -6.007 H3G 072 72 072 H3H H3H H 0 1 N N N 89.606 69.355 46.850 0.245 2.012 -6.296 H3H 072 73 072 H3I H3I H 0 1 N N N 92.940 65.472 46.863 -3.499 -0.363 -8.460 H3I 072 74 072 H3J H3J H 0 1 N N N 92.068 69.810 47.315 0.092 1.964 -8.750 H3J 072 75 072 HOM3 3HOM H 0 0 N N N 94.922 68.046 49.658 -0.948 1.366 -11.959 HOM3 072 76 072 H4B1 1H4B H 0 0 N N N 83.713 66.060 37.013 -2.099 0.681 6.477 H4B1 072 77 072 H4B2 2H4B H 0 0 N N N 82.441 65.770 35.870 -0.831 -0.560 6.337 H4B2 072 78 072 H4E H4E H 0 1 N N N 83.374 68.196 34.979 -1.587 3.026 6.113 H4E 072 79 072 H4D H4D H 0 1 N N N 81.219 67.899 38.826 1.450 0.050 5.784 H4D 072 80 072 H4G H4G H 0 1 N N N 82.847 70.695 34.920 0.138 4.781 6.174 H4G 072 81 072 H4F H4F H 0 1 N N N 80.469 70.302 38.595 3.176 1.806 5.840 H4F 072 82 072 H4H H4H H 0 1 N N N 81.206 71.675 36.594 2.520 4.171 6.037 H4H 072 83 072 H5B1 1H5B H 0 0 N N N 79.744 64.896 38.226 -2.716 1.889 4.309 H5B1 072 84 072 H5B2 2H5B H 0 0 N N N 80.166 65.121 36.569 -2.611 0.893 2.837 H5B2 072 85 072 H5D H5D H 0 1 N N N 80.051 62.474 39.367 -4.196 1.196 6.165 H5D 072 86 072 H5E H5E H 0 1 N N N 80.682 63.053 35.027 -4.146 -0.892 2.446 H5E 072 87 072 H5F H5F H 0 1 N N N 79.150 60.141 38.925 -6.338 0.124 6.738 H5F 072 88 072 H5G H5G H 0 1 N N N 80.068 60.639 34.621 -6.285 -1.968 3.022 H5G 072 89 072 H5H H5H H 0 1 N N N 79.306 59.154 36.543 -7.382 -1.458 5.167 H5H 072 90 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 072 S1B C1B SING N N 1 072 S1B C2A SING N N 2 072 C1A C1B SING N N 3 072 C1A O1A DOUB N N 4 072 C1A N3A SING N N 5 072 C1B C1C SING N N 6 072 C1B H1B SING N N 7 072 C1C C1D SING N N 8 072 C1C H1C1 SING N N 9 072 C1C H1C2 SING N N 10 072 C1D O1D DOUB N N 11 072 C1D N4A SING N N 12 072 C2A C2B SING N N 13 072 C2A N3A SING N N 14 072 C2A H2A SING N N 15 072 C2B C2C SING N N 16 072 C2B H2B1 SING N N 17 072 C2B H2B2 SING N N 18 072 C2C C2D SING N N 19 072 C2C H2C1 SING N N 20 072 C2C H2C2 SING N N 21 072 C2D C2E SING N N 22 072 C2D H2D1 SING N N 23 072 C2D H2D2 SING N N 24 072 C2E C2F SING N N 25 072 C2E H2E1 SING N N 26 072 C2E H2E2 SING N N 27 072 C2F C2G SING N N 28 072 C2F H2F1 SING N N 29 072 C2F H2F2 SING N N 30 072 C2G C2H SING N N 31 072 C2G H2G1 SING N N 32 072 C2G H2G2 SING N N 33 072 C2H H2H1 SING N N 34 072 C2H H2H2 SING N N 35 072 C2H H2H3 SING N N 36 072 N3A C3B SING N N 37 072 C3B C3C SING N N 38 072 C3B H3B1 SING N N 39 072 C3B H3B2 SING N N 40 072 C3C C3D SING N N 41 072 C3C H3C1 SING N N 42 072 C3C H3C2 SING N N 43 072 C3D C3E SING N N 44 072 C3D H3D1 SING N N 45 072 C3D H3D2 SING N N 46 072 C3E C3F SING N N 47 072 C3E H3E1 SING N N 48 072 C3E H3E2 SING N N 49 072 C3F C3G DOUB Y N 50 072 C3F C3H SING Y N 51 072 C3G C3I SING Y N 52 072 C3G H3G SING N N 53 072 C3H C3J DOUB Y N 54 072 C3H H3H SING N N 55 072 C3I C3K DOUB Y N 56 072 C3I H3I SING N N 57 072 C3J C3K SING Y N 58 072 C3J H3J SING N N 59 072 C3K C3L SING N N 60 072 C3L O3M SING N N 61 072 C3L O3N DOUB N N 62 072 O3M HOM3 SING N N 63 072 N4A C4B SING N N 64 072 N4A C5B SING N N 65 072 C4B C4C SING N N 66 072 C4B H4B1 SING N N 67 072 C4B H4B2 SING N N 68 072 C4C C4E DOUB Y N 69 072 C4C C4D SING Y N 70 072 C4E C4G SING Y N 71 072 C4E H4E SING N N 72 072 C4D C4F DOUB Y N 73 072 C4D H4D SING N N 74 072 C4G C4H DOUB Y N 75 072 C4G H4G SING N N 76 072 C4F C4H SING Y N 77 072 C4F H4F SING N N 78 072 C4H H4H SING N N 79 072 C5B C5C SING N N 80 072 C5B H5B1 SING N N 81 072 C5B H5B2 SING N N 82 072 C5C C5D DOUB Y N 83 072 C5C C5E SING Y N 84 072 C5D C5F SING Y N 85 072 C5D H5D SING N N 86 072 C5E C5G DOUB Y N 87 072 C5E H5E SING N N 88 072 C5F C5H DOUB Y N 89 072 C5F H5F SING N N 90 072 C5G C5H SING Y N 91 072 C5G H5G SING N N 92 072 C5H H5H SING N N 93 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 072 SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)CCCCN2C(=O)C(SC2CCCCCCC)CC(=O)N(Cc3ccccc3)Cc4ccccc4 072 SMILES_CANONICAL CACTVS 3.341 CCCCCCC[C@@H]1S[C@@H](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O 072 SMILES CACTVS 3.341 CCCCCCC[CH]1S[CH](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O 072 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC[C@H]1N(C(=O)[C@@H](S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CCCCc4ccc(cc4)C(=O)O 072 SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCCC1N(C(=O)C(S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CCCCc4ccc(cc4)C(=O)O 072 InChI InChI 1.02b InChI=1/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1/f/h42H 072 InChIKey InChI 1.02b GHJJBEKMPCOSRH-GPKOQCPZDA # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 072 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(4-{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid" 072 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[4-[(2S,5S)-5-[2-(bis(phenylmethyl)amino)-2-oxo-ethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid" # data_073 # _chem_comp.id 073 _chem_comp.name "(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H28 F2 N3 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-05 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 603.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 073 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FJM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 073 O71 O71 O 0 1 N N N 7.372 48.457 12.436 7.481 1.091 -0.319 O71 073 1 073 C65 C65 C 0 1 N N N 8.226 47.734 12.924 6.693 0.834 0.569 C65 073 2 073 O66 O66 O 0 1 N N N 9.601 47.903 12.481 7.134 0.644 1.828 O66 073 3 073 C67 C67 C 0 1 N N N 9.924 48.524 11.227 8.552 0.746 2.123 C67 073 4 073 C58 C58 C 0 1 Y N N 7.877 46.644 13.919 5.250 0.731 0.269 C58 073 5 073 C57 C57 C 0 1 Y N N 6.543 46.411 14.291 4.789 0.927 -1.034 C57 073 6 073 C56 C56 C 0 1 Y N N 6.242 45.388 15.189 3.440 0.828 -1.307 C56 073 7 073 C59 C59 C 0 1 Y N N 8.898 45.852 14.443 4.342 0.431 1.287 C59 073 8 073 C60 C60 C 0 1 Y N N 8.602 44.826 15.345 2.995 0.341 1.000 C60 073 9 073 C55 C55 C 0 1 Y N N 7.268 44.591 15.717 2.545 0.536 -0.293 C55 073 10 073 C11 C11 C 0 1 N N R 6.927 43.466 16.665 1.074 0.431 -0.599 C11 073 11 073 N12 N12 N 0 1 Y N N 5.863 42.608 16.016 0.576 1.730 -1.058 N12 073 12 073 N23 N23 N 0 1 Y N N 4.850 42.045 16.787 -0.021 2.011 -2.296 N23 073 13 073 N22 N22 N 0 1 Y N N 4.092 41.327 15.868 -0.333 3.258 -2.348 N22 073 14 073 C18 C18 C 0 1 Y N N 4.644 41.438 14.633 0.015 3.875 -1.201 C18 073 15 073 C17 C17 C 0 1 Y N N 4.250 40.899 13.409 -0.100 5.198 -0.754 C17 073 16 073 C19 C19 C 0 1 Y N N 5.776 42.255 14.711 0.595 2.912 -0.357 C19 073 17 073 C20 C20 C 0 1 Y N N 6.512 42.523 13.542 1.055 3.281 0.902 C20 073 18 073 C21 C21 C 0 1 Y N N 6.112 41.987 12.316 0.930 4.587 1.319 C21 073 19 073 C16 C16 C 0 1 Y N N 4.974 41.170 12.245 0.352 5.538 0.487 C16 073 20 073 C13 C13 C 0 1 N N N 6.372 44.089 17.971 0.319 0.012 0.664 C13 073 21 073 C2 C2 C 0 1 Y N N 7.330 44.874 18.845 -1.161 -0.015 0.379 C2 073 22 073 C3 C3 C 0 1 Y N N 8.083 44.217 19.823 -1.774 -1.200 0.018 C3 073 23 073 C4 C4 C 0 1 Y N N 8.947 44.925 20.653 -3.131 -1.224 -0.244 C4 073 24 073 C5 C5 C 0 1 Y N N 9.044 46.318 20.531 -3.876 -0.064 -0.143 C5 073 25 073 C28 C28 C 0 1 N N N 9.992 47.082 21.411 -5.355 -0.091 -0.428 C28 073 26 073 F30 F30 F 0 1 N N N 11.034 46.275 21.551 -5.735 1.112 -1.035 F30 073 27 073 P31 P31 P 0 1 N N N 9.356 47.571 23.088 -6.272 -0.300 1.133 P31 073 28 073 O34 O34 O 0 1 N N N 8.260 48.583 22.899 -5.745 -1.618 1.893 O34 073 29 073 O33 O33 O 0 1 N N N 8.802 46.293 23.631 -7.716 -0.442 0.842 O33 073 30 073 O32 O32 O 0 1 N N N 10.618 48.071 23.741 -6.037 0.989 2.070 O32 073 31 073 F29 F29 F 0 1 N N N 10.377 48.191 20.787 -5.645 -1.157 -1.286 F29 073 32 073 C6 C6 C 0 1 Y N N 8.300 46.973 19.547 -3.263 1.121 0.220 C6 073 33 073 C1 C1 C 0 1 Y N N 7.429 46.270 18.715 -1.906 1.145 0.485 C1 073 34 073 C37 C37 C 0 1 N N N 8.135 42.536 16.874 0.854 -0.615 -1.695 C37 073 35 073 C38 C38 C 0 1 N N N 7.822 41.291 17.704 1.501 -1.914 -1.286 C38 073 36 073 C41 C41 C 0 1 N N N 8.642 40.907 18.697 0.771 -3.016 -1.191 C41 073 37 073 C43 C43 C 0 1 Y N N 8.380 39.687 19.513 1.377 -4.260 -0.670 C43 073 38 073 C49 C49 C 0 1 Y N N 7.109 39.085 19.550 2.717 -4.279 -0.283 C49 073 39 073 C48 C48 C 0 1 Y N N 6.884 37.938 20.317 3.274 -5.441 0.208 C48 073 40 073 C47 C47 C 0 1 Y N N 7.931 37.387 21.051 2.510 -6.590 0.306 C47 073 41 073 C46 C46 C 0 1 Y N N 9.194 37.988 21.023 1.182 -6.581 -0.082 C46 073 42 073 C45 C45 C 0 1 Y N N 9.418 39.126 20.243 0.611 -5.423 -0.569 C45 073 43 073 H671 1H67 H 0 0 N N N 9.435 49.526 11.207 8.717 0.563 3.185 H671 073 44 073 H672 2H67 H 0 0 N N N 10.978 48.654 10.887 9.099 0.007 1.537 H672 073 45 073 H673 3H67 H 0 0 N N N 9.373 47.979 10.425 8.906 1.745 1.868 H673 073 46 073 H57 H57 H 0 1 N N N 5.731 47.032 13.877 5.486 1.156 -1.826 H57 073 47 073 H56 H56 H 0 1 N N N 5.194 45.209 15.481 3.082 0.980 -2.315 H56 073 48 073 H59 H59 H 0 1 N N N 9.943 46.038 14.143 4.692 0.278 2.297 H59 073 49 073 H60 H60 H 0 1 N N N 9.415 44.207 15.760 2.291 0.114 1.787 H60 073 50 073 H17 H17 H 0 1 N N N 3.358 40.253 13.361 -0.547 5.947 -1.390 H17 073 51 073 H20 H20 H 0 1 N N N 7.412 43.160 13.587 1.505 2.545 1.552 H20 073 52 073 H21 H21 H 0 1 N N N 6.694 42.209 11.406 1.283 4.875 2.298 H21 073 53 073 H16 H16 H 0 1 N N N 4.651 40.744 11.281 0.261 6.560 0.827 H16 073 54 073 H131 1H13 H 0 0 N N N 5.890 43.290 18.582 0.647 -0.981 0.972 H131 073 55 073 H132 2H13 H 0 0 N N N 5.492 44.728 17.727 0.522 0.726 1.462 H132 073 56 073 H3 H3 H 0 1 N N N 7.994 43.124 19.942 -1.192 -2.106 -0.061 H3 073 57 073 H4 H4 H 0 1 N N N 9.551 44.386 21.402 -3.610 -2.150 -0.527 H4 073 58 073 H34 H34 H 0 1 N N N 7.935 48.833 23.756 -4.803 -1.485 2.063 H34 073 59 073 H32 H32 H 0 1 N N N 10.293 48.321 24.598 -6.538 0.838 2.883 H32 073 60 073 H6 H6 H 0 1 N N N 8.402 48.064 19.425 -3.844 2.028 0.298 H6 073 61 073 H1 H1 H 0 1 N N N 6.827 46.810 17.965 -1.428 2.070 0.768 H1 073 62 073 H371 1H37 H 0 0 N N N 8.990 43.098 17.317 -0.215 -0.771 -1.839 H371 073 63 073 H372 2H37 H 0 0 N N N 8.585 42.251 15.894 1.299 -0.265 -2.626 H372 073 64 073 H38 H38 H 0 1 N N N 6.950 40.628 17.579 2.559 -1.946 -1.071 H38 073 65 073 H41 H41 H 0 1 N N N 9.508 41.576 18.839 -0.265 -3.006 -1.494 H41 073 66 073 H49 H49 H 0 1 N N N 6.277 39.518 18.970 3.314 -3.382 -0.359 H49 073 67 073 H48 H48 H 0 1 N N N 5.886 37.470 20.343 4.310 -5.455 0.513 H48 073 68 073 H47 H47 H 0 1 N N N 7.761 36.478 21.652 2.952 -7.499 0.687 H47 073 69 073 H46 H46 H 0 1 N N N 10.018 37.562 21.620 0.591 -7.481 -0.003 H46 073 70 073 H45 H45 H 0 1 N N N 10.421 39.584 20.203 -0.426 -5.416 -0.871 H45 073 71 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 073 O71 C65 DOUB N N 1 073 C65 O66 SING N N 2 073 C65 C58 SING N N 3 073 O66 C67 SING N N 4 073 C67 H671 SING N N 5 073 C67 H672 SING N N 6 073 C67 H673 SING N N 7 073 C58 C57 DOUB Y N 8 073 C58 C59 SING Y N 9 073 C57 C56 SING Y N 10 073 C57 H57 SING N N 11 073 C56 C55 DOUB Y N 12 073 C56 H56 SING N N 13 073 C59 C60 DOUB Y N 14 073 C59 H59 SING N N 15 073 C60 C55 SING Y N 16 073 C60 H60 SING N N 17 073 C55 C11 SING N N 18 073 C11 N12 SING N N 19 073 C11 C13 SING N N 20 073 C11 C37 SING N N 21 073 N12 N23 SING Y N 22 073 N12 C19 SING Y N 23 073 N23 N22 DOUB Y N 24 073 N22 C18 SING Y N 25 073 C18 C17 SING Y N 26 073 C18 C19 DOUB Y N 27 073 C17 C16 DOUB Y N 28 073 C17 H17 SING N N 29 073 C19 C20 SING Y N 30 073 C20 C21 DOUB Y N 31 073 C20 H20 SING N N 32 073 C21 C16 SING Y N 33 073 C21 H21 SING N N 34 073 C16 H16 SING N N 35 073 C13 C2 SING N N 36 073 C13 H131 SING N N 37 073 C13 H132 SING N N 38 073 C2 C3 DOUB Y N 39 073 C2 C1 SING Y N 40 073 C3 C4 SING Y N 41 073 C3 H3 SING N N 42 073 C4 C5 DOUB Y N 43 073 C4 H4 SING N N 44 073 C5 C28 SING N N 45 073 C5 C6 SING Y N 46 073 C28 F30 SING N N 47 073 C28 P31 SING N N 48 073 C28 F29 SING N N 49 073 P31 O34 SING N N 50 073 P31 O33 DOUB N N 51 073 P31 O32 SING N N 52 073 O34 H34 SING N N 53 073 O32 H32 SING N N 54 073 C6 C1 DOUB Y N 55 073 C6 H6 SING N N 56 073 C1 H1 SING N N 57 073 C37 C38 SING N N 58 073 C37 H371 SING N N 59 073 C37 H372 SING N N 60 073 C38 C41 DOUB N E 61 073 C38 H38 SING N N 62 073 C41 C43 SING N N 63 073 C41 H41 SING N N 64 073 C43 C49 SING Y N 65 073 C43 C45 DOUB Y N 66 073 C49 C48 DOUB Y N 67 073 C49 H49 SING N N 68 073 C48 C47 SING Y N 69 073 C48 H48 SING N N 70 073 C47 C46 DOUB Y N 71 073 C47 H47 SING N N 72 073 C46 C45 SING Y N 73 073 C46 H46 SING N N 74 073 C45 H45 SING N N 75 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 073 SMILES ACDLabs 10.04 FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)C\C=C\c5ccccc5)P(=O)(O)O 073 SMILES_CANONICAL CACTVS 3.341 COC(=O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45 073 SMILES CACTVS 3.341 COC(=O)c1ccc(cc1)[C](CC=Cc2ccccc2)(Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45 073 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4 073 SMILES "OpenEye OEToolkits" 1.5.0 COC(=O)c1ccc(cc1)C(CC=Cc2ccccc2)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4 073 InChI InChI 1.02b InChI=1/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1/f/h39-40H 073 InChIKey InChI 1.02b GWWTUJWRRCTCSI-BRBGFURUDK # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 073 "SYSTEMATIC NAME" ACDLabs 10.04 "[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid" 073 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[4-[(E,2R)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid" # data_074 # _chem_comp.id 074 _chem_comp.name [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H31 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE]" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-12 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 385.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 074 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QDQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 074 C1 C1 C 0 1 N N N 17.218 20.475 -3.816 3.112 0.363 8.183 C1 074 1 074 C2 C2 C 0 1 N N N 16.027 20.436 -4.780 2.645 -0.137 6.815 C2 074 2 074 C3 C3 C 0 1 N N N 15.786 18.993 -5.120 1.154 0.158 6.645 C3 074 3 074 N1 N1 N 0 1 N N N 14.442 18.765 -5.629 0.707 -0.321 5.335 N1 074 4 074 C4 C4 C 0 1 N N N 14.173 18.818 -6.932 -0.579 -0.167 4.964 C4 074 5 074 O1 O1 O 0 1 N N N 15.019 19.137 -7.766 -1.366 0.368 5.714 O1 074 6 074 C5 C5 C 0 1 N N S 12.752 18.514 -7.412 -1.038 -0.660 3.616 C5 074 7 074 C6 C6 C 0 1 N N N 11.870 19.816 -7.209 -0.249 0.051 2.516 C6 074 8 074 O2 O2 O 0 1 N N N 12.077 17.382 -6.835 -2.431 -0.384 3.457 O2 074 9 074 C7 C7 C 0 1 N N N 10.502 19.607 -7.844 -0.708 -0.442 1.168 C7 074 10 074 O3 O3 O 0 1 N N N 10.304 19.904 -9.030 -1.581 -1.280 1.095 O3 074 11 074 N2 N2 N 0 1 N N N 9.604 19.137 -6.950 -0.149 0.048 0.044 N2 074 12 074 C8 C8 C 0 1 N N S 8.224 18.767 -7.251 -0.596 -0.431 -1.265 C8 074 13 074 C9 C9 C 0 1 N N S 7.365 18.505 -5.967 -1.748 0.443 -1.763 C9 074 14 074 C10 C10 C 0 1 N N N 7.914 17.228 -5.333 -2.910 0.370 -0.769 C10 074 15 074 C11 C11 C 0 1 N N N 7.394 19.662 -4.972 -1.272 1.892 -1.885 C11 074 16 074 C12 C12 C 0 1 N N N 6.173 19.629 -4.026 -2.425 2.767 -2.382 C12 074 17 074 C13 C13 C 0 1 N N N 7.406 19.748 -8.069 0.547 -0.358 -2.243 C13 074 18 074 O4 O4 O 0 1 N N N 7.529 20.972 -7.931 1.630 0.052 -1.882 O4 074 19 074 N3 N3 N 0 1 N N N 6.564 19.195 -8.954 0.368 -0.751 -3.520 N3 074 20 074 C14 C14 C 0 1 N N N 6.689 17.824 -9.486 -0.887 -1.269 -4.091 C14 074 21 074 C15 C15 C 0 1 N N N 5.612 17.699 -10.542 -0.448 -2.123 -5.307 C15 074 22 074 C16 C16 C 0 1 N N N 5.422 19.148 -10.942 0.742 -1.293 -5.856 C16 074 23 074 C17 C17 C 0 1 N N S 5.567 19.974 -9.663 1.392 -0.728 -4.575 C17 074 24 074 C18 C18 C 0 1 N N N 4.296 20.168 -8.795 1.860 0.682 -4.818 C18 074 25 074 O O O 0 1 N N N 4.221 19.655 -7.669 1.398 1.592 -4.171 O 074 26 074 OT OT O 0 1 N N N 3.413 20.928 -9.182 2.791 0.929 -5.754 OT 074 27 074 H11 1H1 H 0 1 N N N 17.396 21.546 -3.563 2.549 -0.144 8.967 H11 074 28 074 H12 2H1 H 0 1 N N N 17.075 19.830 -2.917 4.174 0.152 8.304 H12 074 29 074 H13 3H1 H 0 1 N N N 18.123 19.961 -4.216 2.944 1.438 8.253 H13 074 30 074 H21 1H2 H 0 1 N N N 15.121 20.949 -4.379 3.208 0.369 6.031 H21 074 31 074 H22 2H2 H 0 1 N N N 16.169 21.080 -5.678 2.813 -1.212 6.745 H22 074 32 074 H31 1H3 H 0 1 N N N 16.556 18.612 -5.830 0.591 -0.349 7.429 H31 074 33 074 H32 2H3 H 0 1 N N N 16.005 18.331 -4.249 0.986 1.233 6.715 H32 074 34 074 HN11 1HN1 H 0 0 N N N 13.639 18.555 -5.036 1.337 -0.749 4.734 HN11 074 35 074 H51 1H5 H 0 1 N N N 12.874 18.218 -8.480 -0.871 -1.735 3.546 H51 074 36 074 H61 1H6 H 0 1 N N N 11.795 20.111 -6.136 -0.416 1.126 2.586 H61 074 37 074 H62 2H6 H 0 1 N N N 12.376 20.732 -7.592 0.813 -0.159 2.637 H62 074 38 074 HO21 1HO2 H 0 0 N N N 11.194 17.193 -7.133 -2.536 0.574 3.526 HO21 074 39 074 HN21 1HN2 H 0 0 N N N 9.984 19.058 -6.006 0.549 0.719 0.103 HN21 074 40 074 H81 1H8 H 0 1 N N N 8.402 17.849 -7.859 -0.935 -1.463 -1.178 H81 074 41 074 H91 1H9 H 0 1 N N N 6.292 18.401 -6.253 -2.080 0.087 -2.737 H91 074 42 074 H101 1H10 H 0 0 N N N 7.302 17.041 -4.419 -2.577 0.727 0.204 H101 074 43 074 H102 2H10 H 0 0 N N N 7.936 16.361 -6.033 -3.731 0.993 -1.124 H102 074 44 074 H103 3H10 H 0 0 N N N 9.009 17.270 -5.130 -3.248 -0.661 -0.682 H103 074 45 074 H111 1H11 H 0 0 N N N 8.351 19.684 -4.400 -0.940 2.249 -0.910 H111 074 46 074 H112 2H11 H 0 0 N N N 7.479 20.644 -5.492 -0.445 1.945 -2.593 H112 074 47 074 H121 1H12 H 0 0 N N N 6.194 20.474 -3.299 -2.086 3.799 -2.470 H121 074 48 074 H122 2H12 H 0 0 N N N 5.215 19.606 -4.597 -2.757 2.410 -3.357 H122 074 49 074 H123 3H12 H 0 0 N N N 6.087 18.646 -3.505 -3.252 2.715 -1.675 H123 074 50 074 H141 1H14 H 0 0 N N N 7.711 17.579 -9.857 -1.409 -1.888 -3.362 H141 074 51 074 H142 2H14 H 0 0 N N N 6.641 17.033 -8.701 -1.524 -0.446 -4.416 H142 074 52 074 H151 1H15 H 0 0 N N N 5.842 16.998 -11.378 -0.122 -3.113 -4.991 H151 074 53 074 H152 2H15 H 0 0 N N N 4.686 17.167 -10.219 -1.248 -2.193 -6.044 H152 074 54 074 H161 1H16 H 0 0 N N N 6.107 19.474 -11.758 1.440 -1.933 -6.396 H161 074 55 074 H162 2H16 H 0 0 N N N 4.464 19.335 -11.482 0.387 -0.484 -6.494 H162 074 56 074 H171 1H17 H 0 0 N N N 5.819 21.034 -9.899 2.235 -1.353 -4.281 H171 074 57 074 HXT HXT H 0 1 N N N 2.634 21.046 -8.650 3.091 1.835 -5.910 HXT 074 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 074 C1 C2 SING N N 1 074 C1 H11 SING N N 2 074 C1 H12 SING N N 3 074 C1 H13 SING N N 4 074 C2 C3 SING N N 5 074 C2 H21 SING N N 6 074 C2 H22 SING N N 7 074 C3 N1 SING N N 8 074 C3 H31 SING N N 9 074 C3 H32 SING N N 10 074 N1 C4 SING N N 11 074 N1 HN11 SING N N 12 074 C4 O1 DOUB N N 13 074 C4 C5 SING N N 14 074 C5 C6 SING N N 15 074 C5 O2 SING N N 16 074 C5 H51 SING N N 17 074 C6 C7 SING N N 18 074 C6 H61 SING N N 19 074 C6 H62 SING N N 20 074 O2 HO21 SING N N 21 074 C7 O3 DOUB N N 22 074 C7 N2 SING N N 23 074 N2 C8 SING N N 24 074 N2 HN21 SING N N 25 074 C8 C9 SING N N 26 074 C8 C13 SING N N 27 074 C8 H81 SING N N 28 074 C9 C10 SING N N 29 074 C9 C11 SING N N 30 074 C9 H91 SING N N 31 074 C10 H101 SING N N 32 074 C10 H102 SING N N 33 074 C10 H103 SING N N 34 074 C11 C12 SING N N 35 074 C11 H111 SING N N 36 074 C11 H112 SING N N 37 074 C12 H121 SING N N 38 074 C12 H122 SING N N 39 074 C12 H123 SING N N 40 074 C13 O4 DOUB N N 41 074 C13 N3 SING N N 42 074 N3 C14 SING N N 43 074 N3 C17 SING N N 44 074 C14 C15 SING N N 45 074 C14 H141 SING N N 46 074 C14 H142 SING N N 47 074 C15 C16 SING N N 48 074 C15 H151 SING N N 49 074 C15 H152 SING N N 50 074 C16 C17 SING N N 51 074 C16 H161 SING N N 52 074 C16 H162 SING N N 53 074 C17 C18 SING N N 54 074 C17 H171 SING N N 55 074 C18 O DOUB N N 56 074 C18 OT SING N N 57 074 OT HXT SING N N 58 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 074 SMILES ACDLabs 10.04 O=C(O)C1N(C(=O)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC)CCC1 074 SMILES_CANONICAL CACTVS 3.341 CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O 074 SMILES CACTVS 3.341 CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O 074 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O 074 SMILES "OpenEye OEToolkits" 1.5.0 CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O 074 InChI InChI 1.02b InChI=1/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1/f/h19-20,26H 074 InChIKey InChI 1.02b UDNIFTKCMDIXFC-RFSISOJVDX # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 074 "SYSTEMATIC NAME" ACDLabs 10.04 N-[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]-L-isoleucyl-L-proline 074 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-propylamino-butanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid" # data_075 # _chem_comp.id 075 _chem_comp.name (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3-[(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5-YLOXY)ACETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO}-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H45 N5 O9 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-18 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 803.943 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 075 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 075 O4 O4 O 0 1 N N N 10.034 -19.724 -17.120 -4.484 6.153 -10.247 O4 075 1 075 C20 C20 C 0 1 N N N 10.027 -18.722 -17.854 -3.688 6.124 -9.315 C20 075 2 075 N4 N4 N 0 1 N N N 9.372 -17.585 -17.596 -3.115 7.216 -8.692 N4 075 3 075 C31 C31 C 0 1 N N N 8.526 -17.441 -16.425 -3.392 8.572 -9.073 C31 075 4 075 C32 C32 C 0 1 Y N N 9.153 -16.835 -15.246 -3.218 9.580 -7.972 C32 075 5 075 C33 C33 C 0 1 Y N N 10.416 -17.118 -14.736 -3.589 9.486 -6.639 C33 075 6 075 C34 C34 C 0 1 Y N N 10.814 -16.418 -13.592 -3.370 10.587 -5.808 C34 075 7 075 C38 C38 C 0 1 Y N N 9.945 -15.473 -13.028 -2.803 11.766 -6.315 C38 075 8 075 C37 C37 C 0 1 Y N N 8.671 -15.212 -13.551 -2.448 11.862 -7.661 C37 075 9 075 C36 C36 C 0 1 Y N N 8.295 -15.926 -14.678 -2.656 10.761 -8.476 C36 075 10 075 C39 C39 C 0 1 N N N 6.988 -15.810 -15.440 -2.388 10.649 -9.948 C39 075 11 075 C35 C35 C 0 1 N N N 7.406 -16.444 -16.767 -2.420 9.122 -10.141 C35 075 12 075 O7 O7 O 0 1 N N N 7.891 -15.388 -17.625 -1.104 8.605 -9.928 O7 075 13 075 C17 C17 C 0 1 N N N 10.788 -18.690 -19.153 -3.252 4.798 -8.752 C17 075 14 075 C18 C18 C 0 1 N N N 9.926 -19.240 -20.301 -2.642 3.828 -9.780 C18 075 15 075 C29 C29 C 0 1 N N N 10.310 -18.552 -21.592 -1.759 4.502 -10.832 C29 075 16 075 C30 C30 C 0 1 N N N 8.411 -19.110 -20.145 -1.844 2.727 -9.065 C30 075 17 075 S1 S1 S 0 1 N N N 10.364 -20.929 -20.342 -4.099 3.058 -10.571 S1 075 18 075 C19 C19 C 0 1 N N N 12.015 -20.725 -19.781 -5.171 3.314 -9.138 C19 075 19 075 N3 N3 N 0 1 N N N 12.051 -19.431 -19.076 -4.479 4.206 -8.213 N3 075 20 075 C16 C16 C 0 1 N N N 13.095 -18.908 -18.415 -4.927 4.515 -6.932 C16 075 21 075 O3 O3 O 0 1 N N N 13.046 -17.859 -17.783 -4.337 5.270 -6.156 O3 075 22 075 C14 C14 C 0 1 N N N 14.383 -19.682 -18.476 -6.218 3.858 -6.512 C14 075 23 075 O1 O1 O 0 1 N N N 15.498 -18.789 -18.570 -6.132 3.627 -5.121 O1 075 24 075 C13 C13 C 0 1 N N N 14.516 -20.585 -17.256 -7.410 4.755 -6.862 C13 075 25 075 C15 C15 C 0 1 N N N 15.067 -19.819 -16.053 -7.397 6.107 -6.122 C15 075 26 075 C22 C22 C 0 1 Y N N 15.333 -20.810 -14.963 -8.298 7.137 -6.765 C22 075 27 075 C23 C23 C 0 1 Y N N 16.658 -21.060 -14.597 -7.785 7.968 -7.746 C23 075 28 075 C24 C24 C 0 1 Y N N 16.931 -21.987 -13.594 -8.616 8.919 -8.339 C24 075 29 075 C25 C25 C 0 1 Y N N 15.877 -22.642 -12.957 -9.949 9.023 -7.942 C25 075 30 075 C26 C26 C 0 1 Y N N 14.553 -22.388 -13.325 -10.451 8.178 -6.952 C26 075 31 075 C27 C27 C 0 1 Y N N 14.267 -21.472 -14.337 -9.619 7.228 -6.359 C27 075 32 075 N2 N2 N 0 1 N N N 15.501 -21.597 -17.644 -8.632 4.033 -6.564 N2 075 33 075 C12 C12 C 0 1 N N N 15.157 -22.816 -18.088 -9.242 3.174 -7.463 C12 075 34 075 O5 O5 O 0 1 N N N 13.992 -23.192 -18.193 -8.830 2.924 -8.594 O5 075 35 075 C21 C21 C 0 1 N N N 16.324 -23.710 -18.445 -10.530 2.579 -6.901 C21 075 36 075 C11 C11 C 0 1 N N N 15.944 -24.976 -19.237 -10.295 1.737 -5.652 C11 075 37 075 S S S 0 1 N N N 17.191 -25.679 -20.117 -9.204 0.370 -5.911 S 075 38 075 O8 O8 O 0 1 N N N 17.975 -24.680 -20.793 -9.832 -0.537 -6.857 O8 075 39 075 C28 C28 C 0 1 N N N 18.146 -26.596 -19.098 -9.177 -0.437 -4.328 C28 075 40 075 O6 O6 O 0 1 N N N 16.647 -26.534 -21.119 -7.873 0.894 -6.160 O6 075 41 075 N1 N1 N 0 1 N N N 16.977 -24.151 -17.221 -11.191 1.832 -7.942 N1 075 42 075 C10 C10 C 0 1 N N N 18.254 -23.869 -16.985 -12.571 1.748 -8.058 C10 075 43 075 O2 O2 O 0 1 N N N 18.952 -23.253 -17.765 -13.383 2.284 -7.309 O2 075 44 075 C9 C9 C 0 1 N N N 18.885 -24.362 -15.697 -12.986 0.899 -9.241 C9 075 45 075 O O O 0 1 N N N 17.929 -24.777 -14.725 -14.393 0.841 -9.345 O 075 46 075 C5 C5 C 0 1 Y N N 18.343 -25.160 -13.473 -14.935 -0.298 -9.892 C5 075 47 075 C2 C2 C 0 1 Y N N 17.472 -25.834 -12.625 -15.821 -1.097 -9.160 C2 075 48 075 C1 C1 C 0 1 Y N N 16.168 -26.138 -13.006 -16.200 -0.786 -7.849 C1 075 49 075 C3 C3 C 0 1 Y N N 17.896 -26.219 -11.352 -16.349 -2.256 -9.767 C3 075 50 075 C4 C4 C 0 1 Y N N 17.011 -26.907 -10.515 -17.231 -3.033 -9.012 C4 075 51 075 N N N 0 1 Y N N 15.764 -27.194 -10.923 -17.609 -2.749 -7.746 N 075 52 075 C C C 0 1 Y N N 15.320 -26.824 -12.137 -17.083 -1.633 -7.198 C 075 53 075 C8 C8 C 0 1 Y N N 19.193 -25.925 -10.927 -15.982 -2.586 -11.082 C8 075 54 075 C7 C7 C 0 1 Y N N 20.070 -25.234 -11.763 -15.097 -1.773 -11.790 C7 075 55 075 C6 C6 C 0 1 Y N N 19.640 -24.856 -13.041 -14.572 -0.628 -11.194 C6 075 56 075 HN4 HN4 H 0 1 N N N 9.467 -16.814 -18.226 -2.467 7.051 -7.927 HN4 075 57 075 H31 H31 H 0 1 N N N 8.224 -18.471 -16.184 -4.425 8.622 -9.434 H31 075 58 075 H33 H33 H 0 1 N N N 11.062 -17.847 -15.203 -4.044 8.584 -6.244 H33 075 59 075 H34 H34 H 0 1 N N N 11.781 -16.604 -13.148 -3.649 10.534 -4.759 H34 075 60 075 H38 H38 H 0 1 N N N 10.270 -14.925 -12.156 -2.646 12.614 -5.653 H38 075 61 075 H37 H37 H 0 1 N N N 8.012 -14.487 -13.096 -2.021 12.779 -8.054 H37 075 62 075 H391 1H39 H 0 0 N N N 6.160 -16.346 -14.952 -3.197 11.136 -10.502 H391 075 63 075 H392 2H39 H 0 0 N N N 6.589 -14.788 -15.521 -1.419 11.082 -10.214 H392 075 64 075 H35 H35 H 0 1 N N N 6.584 -16.961 -17.283 -2.714 8.838 -11.156 H35 075 65 075 HO7 HO7 H 0 1 N N N 7.997 -14.591 -17.118 -0.508 9.367 -9.940 HO7 075 66 075 H17 H17 H 0 1 N N N 11.032 -17.636 -19.354 -2.550 5.022 -7.941 H17 075 67 075 H291 1H29 H 0 0 N N N 10.403 -17.470 -21.418 -2.367 4.876 -11.661 H291 075 68 075 H292 2H29 H 0 0 N N N 11.272 -18.950 -21.947 -1.216 5.345 -10.395 H292 075 69 075 H293 3H29 H 0 0 N N N 9.534 -18.736 -22.350 -1.029 3.792 -11.232 H293 075 70 075 H301 1H30 H 0 0 N N N 8.153 -19.079 -19.076 -1.577 1.930 -9.766 H301 075 71 075 H302 2H30 H 0 0 N N N 8.071 -18.184 -20.631 -0.922 3.134 -8.640 H302 075 72 075 H303 3H30 H 0 0 N N N 7.919 -19.974 -20.615 -2.433 2.289 -8.254 H303 075 73 075 H191 1H19 H 0 0 N N N 12.297 -21.543 -19.102 -5.383 2.364 -8.638 H191 075 74 075 H192 2H19 H 0 0 N N N 12.727 -20.744 -20.619 -6.115 3.778 -9.440 H192 075 75 075 H14 H14 H 0 1 N N N 14.372 -20.315 -19.376 -6.281 2.900 -7.034 H14 075 76 075 HO1 HO1 H 0 1 N N N 15.670 -18.591 -19.483 -7.037 3.464 -4.799 HO1 075 77 075 H13 H13 H 0 1 N N N 13.539 -21.001 -16.968 -7.424 4.922 -7.947 H13 075 78 075 H151 1H15 H 0 0 N N N 15.999 -19.303 -16.329 -7.726 5.979 -5.083 H151 075 79 075 H152 2H15 H 0 0 N N N 14.343 -19.063 -15.716 -6.375 6.505 -6.068 H152 075 80 075 H23 H23 H 0 1 N N N 17.465 -20.538 -15.089 -6.747 7.894 -8.061 H23 075 81 075 H24 H24 H 0 1 N N N 17.952 -22.197 -13.311 -8.226 9.577 -9.109 H24 075 82 075 H25 H25 H 0 1 N N N 16.086 -23.353 -12.171 -10.597 9.763 -8.404 H25 075 83 075 H26 H26 H 0 1 N N N 13.747 -22.904 -12.823 -11.489 8.260 -6.644 H26 075 84 075 H27 H27 H 0 1 N N N 13.247 -21.277 -14.632 -10.019 6.573 -5.589 H27 075 85 075 HN2 HN2 H 0 1 N N N 16.472 -21.370 -17.575 -9.061 4.164 -5.656 HN2 075 86 075 H21 H21 H 0 1 N N N 16.975 -23.100 -19.088 -11.206 3.406 -6.653 H21 075 87 075 H111 1H11 H 0 0 N N N 15.586 -25.724 -18.514 -9.844 2.339 -4.856 H111 075 88 075 H112 2H11 H 0 0 N N N 15.190 -24.661 -19.973 -11.230 1.312 -5.274 H112 075 89 075 H281 1H28 H 0 0 N N N 19.112 -26.798 -19.583 -8.262 -0.148 -3.809 H281 075 90 075 H282 2H28 H 0 0 N N N 18.314 -26.046 -18.160 -10.055 -0.118 -3.763 H282 075 91 075 H283 3H28 H 0 0 N N N 17.640 -27.548 -18.880 -9.199 -1.516 -4.491 H283 075 92 075 HN1 HN1 H 0 1 N N N 16.456 -24.675 -16.547 -10.617 1.342 -8.625 HN1 075 93 075 H91 1H9 H 0 1 N N N 19.528 -25.222 -15.936 -12.588 1.342 -10.159 H91 075 94 075 H92 2H9 H 0 1 N N N 19.449 -23.522 -15.265 -12.590 -0.115 -9.133 H92 075 95 075 H1 H1 H 0 1 N N N 15.811 -25.841 -13.981 -15.826 0.093 -7.334 H1 075 96 075 H4 H4 H 0 1 N N N 17.334 -27.211 -9.530 -17.673 -3.938 -9.419 H4 075 97 075 H H H 0 1 N N N 14.309 -27.057 -12.438 -17.401 -1.425 -6.181 H 075 98 075 H8 H8 H 0 1 N N N 19.519 -26.234 -9.945 -16.381 -3.476 -11.561 H8 075 99 075 H7 H7 H 0 1 N N N 21.068 -24.993 -11.429 -14.816 -2.034 -12.806 H7 075 100 075 H6 H6 H 0 1 N N N 20.314 -24.326 -13.698 -13.884 -0.001 -11.753 H6 075 101 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 075 O4 C20 DOUB N N 1 075 C20 C17 SING N N 2 075 C20 N4 SING N N 3 075 N4 C31 SING N N 4 075 N4 HN4 SING N N 5 075 C31 C35 SING N N 6 075 C31 C32 SING N N 7 075 C31 H31 SING N N 8 075 C32 C33 DOUB Y N 9 075 C32 C36 SING Y N 10 075 C33 C34 SING Y N 11 075 C33 H33 SING N N 12 075 C34 C38 DOUB Y N 13 075 C34 H34 SING N N 14 075 C38 C37 SING Y N 15 075 C38 H38 SING N N 16 075 C37 C36 DOUB Y N 17 075 C37 H37 SING N N 18 075 C36 C39 SING N N 19 075 C39 C35 SING N N 20 075 C39 H391 SING N N 21 075 C39 H392 SING N N 22 075 C35 O7 SING N N 23 075 C35 H35 SING N N 24 075 O7 HO7 SING N N 25 075 C17 C18 SING N N 26 075 C17 N3 SING N N 27 075 C17 H17 SING N N 28 075 C18 C29 SING N N 29 075 C18 S1 SING N N 30 075 C18 C30 SING N N 31 075 C29 H291 SING N N 32 075 C29 H292 SING N N 33 075 C29 H293 SING N N 34 075 C30 H301 SING N N 35 075 C30 H302 SING N N 36 075 C30 H303 SING N N 37 075 S1 C19 SING N N 38 075 C19 N3 SING N N 39 075 C19 H191 SING N N 40 075 C19 H192 SING N N 41 075 N3 C16 SING N N 42 075 C16 C14 SING N N 43 075 C16 O3 DOUB N N 44 075 C14 O1 SING N N 45 075 C14 C13 SING N N 46 075 C14 H14 SING N N 47 075 O1 HO1 SING N N 48 075 C13 N2 SING N N 49 075 C13 C15 SING N N 50 075 C13 H13 SING N N 51 075 C15 C22 SING N N 52 075 C15 H151 SING N N 53 075 C15 H152 SING N N 54 075 C22 C23 DOUB Y N 55 075 C22 C27 SING Y N 56 075 C23 C24 SING Y N 57 075 C23 H23 SING N N 58 075 C24 C25 DOUB Y N 59 075 C24 H24 SING N N 60 075 C25 C26 SING Y N 61 075 C25 H25 SING N N 62 075 C26 C27 DOUB Y N 63 075 C26 H26 SING N N 64 075 C27 H27 SING N N 65 075 N2 C12 SING N N 66 075 N2 HN2 SING N N 67 075 C12 C21 SING N N 68 075 C12 O5 DOUB N N 69 075 C21 C11 SING N N 70 075 C21 N1 SING N N 71 075 C21 H21 SING N N 72 075 C11 S SING N N 73 075 C11 H111 SING N N 74 075 C11 H112 SING N N 75 075 S O6 DOUB N N 76 075 S O8 DOUB N N 77 075 S C28 SING N N 78 075 C28 H281 SING N N 79 075 C28 H282 SING N N 80 075 C28 H283 SING N N 81 075 N1 C10 SING N N 82 075 N1 HN1 SING N N 83 075 C10 O2 DOUB N N 84 075 C10 C9 SING N N 85 075 C9 O SING N N 86 075 C9 H91 SING N N 87 075 C9 H92 SING N N 88 075 O C5 SING N N 89 075 C5 C6 DOUB Y N 90 075 C5 C2 SING Y N 91 075 C2 C1 DOUB Y N 92 075 C2 C3 SING Y N 93 075 C1 C SING Y N 94 075 C1 H1 SING N N 95 075 C3 C8 SING Y N 96 075 C3 C4 DOUB Y N 97 075 C4 N SING Y N 98 075 C4 H4 SING N N 99 075 N C DOUB Y N 100 075 C H SING N N 101 075 C8 C7 DOUB Y N 102 075 C8 H8 SING N N 103 075 C7 C6 SING Y N 104 075 C7 H7 SING N N 105 075 C6 H6 SING N N 106 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 075 SMILES ACDLabs 10.04 O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc5ccccc5)CSC6(C)C 075 SMILES_CANONICAL CACTVS 3.341 CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56 075 SMILES CACTVS 3.341 CC1(C)SCN([CH]1C(=O)N[CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[CH](Cc4ccccc4)NC(=O)[CH](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56 075 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C 075 SMILES "OpenEye OEToolkits" 1.5.0 CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccccc6CC5O)C 075 InChI InChI 1.02b ;InChI=1/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1/f/h42-44H ; 075 InChIKey InChI 1.02b GNSJNHNIJIEWNZ-PCKKSTGUDO # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 075 "SYSTEMATIC NAME" ACDLabs 10.04 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide 075 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfonyl-propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide # data_077 # _chem_comp.id 077 _chem_comp.name "(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-22 _chem_comp.pdbx_modified_date 2009-09-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 270.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 077 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2WO8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 077 C1 C1 C 0 1 Y N N 47.859 39.283 31.118 6.181 -0.829 -1.002 C1 077 1 077 C2 C2 C 0 1 Y N N 48.039 41.922 30.301 4.829 1.241 0.254 C2 077 2 077 C3 C3 C 0 1 Y N N 48.534 39.625 29.922 4.837 -0.965 -0.718 C3 077 3 077 C4 C4 C 0 1 Y N N 47.273 40.253 31.912 6.848 0.334 -0.661 C4 077 4 077 C5 C5 C 0 1 Y N N 47.367 41.596 31.489 6.173 1.366 -0.034 C5 077 5 077 C6 C6 C 0 1 Y N N 48.637 40.942 29.497 4.152 0.072 -0.087 C6 077 6 077 C8 C8 C 0 1 Y N N 49.336 41.370 28.233 2.707 -0.069 0.220 C8 077 7 077 O1 O1 O 0 1 N N N 51.591 43.033 21.586 -4.102 -1.481 0.353 O1 077 8 077 C10 C10 C 0 1 Y N N 49.556 40.511 27.169 2.030 -1.238 -0.121 C10 077 9 077 C11 C11 C 0 1 Y N N 50.242 43.159 26.885 0.680 0.830 1.140 C11 077 10 077 C12 C12 C 0 1 N N N 51.605 41.728 23.601 -2.281 0.050 -0.071 C12 077 11 077 C20 C20 C 0 1 N N S 52.491 42.437 22.535 -3.771 -0.095 0.246 C20 077 12 077 C13 C13 C 0 1 Y N N 50.477 42.260 25.816 0.012 -0.331 0.793 C13 077 13 077 C14 C14 C 0 1 Y N N 49.666 42.732 28.070 2.024 0.965 0.856 C14 077 14 077 C60 C60 C 0 1 Y N N 50.119 40.923 25.972 0.687 -1.363 0.167 C60 077 15 077 C16 C16 C 0 1 N N N 51.092 42.777 24.573 -1.456 -0.474 1.106 C16 077 16 077 C17 C17 C 0 1 N N N 53.527 41.561 21.839 -4.595 0.541 -0.874 C17 077 17 077 C18 C18 C 0 1 N N N 54.361 40.839 22.866 -6.056 0.508 -0.505 C18 077 18 077 O3 O3 O 0 1 N N N 54.203 39.629 22.918 -6.402 0.025 0.548 O3 077 19 077 O4 O4 O 0 1 N N N 55.115 41.522 23.574 -6.972 1.015 -1.344 O4 077 20 077 H1 H1 H 0 1 N N N 47.800 38.247 31.416 6.714 -1.633 -1.487 H1 077 21 077 H3 H3 H 0 1 N N N 48.980 38.842 29.326 4.317 -1.873 -0.985 H3 077 22 077 H4 H4 H 0 1 N N N 46.760 39.991 32.826 7.900 0.436 -0.885 H4 077 23 077 H2 H2 H 0 1 N N N 48.097 42.957 29.998 4.303 2.047 0.743 H2 077 24 077 H5 H5 H 0 1 N N N 46.919 42.378 32.084 6.699 2.272 0.230 H5 077 25 077 H10 H10 H 0 1 N N N 49.276 39.474 27.277 2.556 -2.044 -0.611 H10 077 26 077 H14 H14 H 0 1 N N N 49.471 43.437 28.864 2.545 1.872 1.127 H14 077 27 077 HA HA H 0 1 N N N 50.743 43.164 21.993 -3.931 -1.990 -0.451 HA 077 28 077 H20 H20 H 0 1 N N N 53.113 43.179 23.056 -3.992 0.405 1.189 H20 077 29 077 H60 H60 H 0 1 N N N 50.278 40.217 25.170 0.161 -2.269 -0.098 H60 077 30 077 H11 H11 H 0 1 N N N 50.517 44.197 26.774 0.148 1.633 1.628 H11 077 31 077 H121 H121 H 0 0 N N N 50.757 41.229 23.109 -2.043 -0.525 -0.966 H121 077 32 077 H122 H122 H 0 0 N N N 52.195 40.971 24.139 -2.046 1.101 -0.240 H122 077 33 077 H161 H161 H 0 0 N N N 51.949 43.401 24.865 -1.694 0.101 2.001 H161 077 34 077 H162 H162 H 0 0 N N N 50.293 43.315 24.042 -1.690 -1.525 1.275 H162 077 35 077 H171 H171 H 0 0 N N N 53.013 40.824 21.204 -4.280 1.575 -1.016 H171 077 36 077 H172 H172 H 0 0 N N N 54.181 42.194 21.221 -4.442 -0.015 -1.799 H172 077 37 077 HB HB H 0 1 N N N 55.572 40.958 24.187 -7.897 0.971 -1.063 HB 077 38 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 077 C1 C3 SING Y N 1 077 C1 C4 DOUB Y N 2 077 C2 C5 DOUB N N 3 077 C2 C6 SING Y N 4 077 C3 C6 DOUB Y N 5 077 C4 C5 SING N N 6 077 C6 C8 SING Y N 7 077 C8 C10 SING N N 8 077 C8 C14 DOUB Y N 9 077 O1 C20 SING N N 10 077 C10 C60 DOUB N N 11 077 C11 C13 DOUB N N 12 077 C11 C14 SING Y N 13 077 C12 C20 SING Y N 14 077 C12 C16 SING N N 15 077 C20 C17 SING N N 16 077 C13 C60 SING Y N 17 077 C13 C16 SING N N 18 077 C17 C18 SING Y N 19 077 C18 O3 DOUB Y N 20 077 C18 O4 SING N N 21 077 C1 H1 SING N N 22 077 C3 H3 SING N N 23 077 C4 H4 SING N N 24 077 C2 H2 SING N N 25 077 C5 H5 SING N N 26 077 C10 H10 SING N N 27 077 C14 H14 SING Y N 28 077 O1 HA SING N N 29 077 C20 H20 SING N N 30 077 C60 H60 SING N N 31 077 C11 H11 SING N N 32 077 C12 H121 SING N N 33 077 C12 H122 SING N N 34 077 C16 H161 SING N N 35 077 C16 H162 SING N N 36 077 C17 H171 SING N N 37 077 C17 H172 SING N N 38 077 O4 HB SING N N 39 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 077 SMILES ACDLabs 10.04 O=C(O)CC(O)CCc1ccc(cc1)c2ccccc2 077 InChI InChI 1.02b InChI=1/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1/f/h19H 077 InChIKey InChI 1.02b ILGSIIFHQGOKKV-RAUYUUNWDY 077 SMILES_CANONICAL CACTVS 3.352 O[C@@H](CCc1ccc(cc1)c2ccccc2)CC(O)=O 077 SMILES CACTVS 3.352 O[CH](CCc1ccc(cc1)c2ccccc2)CC(O)=O 077 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O 077 SMILES "OpenEye OEToolkits" 1.6.1 c1ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 077 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid" 077 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-3-hydroxy-5-(4-phenylphenyl)pentanoic acid" # data_084 # _chem_comp.id 084 _chem_comp.name 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 F3 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-25 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 506.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 084 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OUK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 084 C50 C50 C 0 1 N N N 48.866 37.881 28.994 -4.673 3.099 -1.536 C50 084 1 084 C49 C49 C 0 1 N N S 48.205 36.951 29.676 -4.478 2.135 -0.365 C49 084 2 084 N48 N48 N 0 1 N N N 47.072 37.594 30.450 -3.167 1.489 -0.477 N48 084 3 084 C40 C40 C 0 1 Y N N 46.084 37.021 31.270 -2.041 2.118 0.024 C40 084 4 084 N39 N39 N 0 1 Y N N 45.300 37.798 32.079 -2.167 3.304 0.603 N39 084 5 084 C38 C38 C 0 1 Y N N 44.360 37.126 32.839 -1.115 3.939 1.097 C38 084 6 084 C37 C37 C 0 1 Y N N 44.173 35.718 32.829 0.134 3.353 1.005 C37 084 7 084 C12 C12 C 0 1 Y N N 45.027 34.976 31.961 0.238 2.099 0.388 C12 084 8 084 N41 N41 N 0 1 Y N N 45.962 35.663 31.203 -0.867 1.517 -0.081 N41 084 9 084 C1 C1 C 0 1 Y N N 44.946 33.466 31.869 1.547 1.432 0.265 C1 084 10 084 C5 C5 C 0 1 Y N N 43.764 32.632 31.623 1.813 0.084 0.438 C5 084 11 084 N4 N4 N 0 1 Y N N 44.147 31.330 31.638 3.129 -0.094 0.230 N4 084 12 084 C3 C3 C 0 1 Y N N 45.483 31.367 31.875 3.687 1.051 -0.049 C3 084 13 084 C10 C10 C 0 1 N N N 46.347 30.017 31.990 5.152 1.257 -0.338 C10 084 14 084 C13 C13 C 0 1 N N N 46.795 29.536 33.431 5.980 0.813 0.872 C13 084 15 084 C14 C14 C 0 1 N N N 47.595 28.199 33.422 7.468 0.918 0.529 C14 084 16 084 N15 N15 N 0 1 N N N 46.865 27.112 32.676 7.781 0.030 -0.596 N15 084 17 084 C16 C16 C 0 1 N N N 46.421 27.516 31.287 7.067 0.543 -1.770 C16 084 18 084 C17 C17 C 0 1 N N N 45.585 28.831 31.294 5.558 0.418 -1.553 C17 084 19 084 N2 N2 N 0 1 Y N N 46.034 32.616 32.019 2.752 2.024 -0.040 N2 084 20 084 C6 C6 C 0 1 N N N 47.442 33.002 32.286 2.978 3.447 -0.304 C6 084 21 084 C11 C11 C 0 1 Y N N 42.356 33.067 31.388 0.828 -0.968 0.779 C11 084 22 084 C28 C28 C 0 1 Y N N 41.331 32.607 32.254 0.898 -2.218 0.165 C28 084 23 084 C29 C29 C 0 1 Y N N 39.960 33.011 32.059 -0.019 -3.197 0.491 C29 084 24 084 C30 C30 C 0 1 Y N N 39.645 33.910 30.937 -1.014 -2.935 1.417 C30 084 25 084 C31 C31 C 0 1 Y N N 40.670 34.374 30.062 -1.092 -1.695 2.025 C31 084 26 084 C32 C32 C 0 1 Y N N 42.004 33.957 30.287 -0.177 -0.711 1.712 C32 084 27 084 C44 C44 C 0 1 N N N 38.866 32.500 33.008 0.059 -4.550 -0.167 C44 084 28 084 F45 F45 F 0 1 N N N 38.589 31.276 32.664 -0.971 -5.364 0.316 F45 084 29 084 F46 F46 F 0 1 N N N 37.814 33.257 32.865 -0.073 -4.404 -1.552 F46 084 30 084 F47 F47 F 0 1 N N N 39.228 32.531 34.278 1.294 -5.139 0.124 F47 084 31 084 C54 C54 C 0 1 Y N N 49.127 36.078 30.623 -5.559 1.085 -0.392 C54 084 32 084 C60 C60 C 0 1 Y N N 49.352 36.439 32.027 -6.655 1.201 0.442 C60 084 33 084 C59 C59 C 0 1 Y N N 50.188 35.649 32.885 -7.647 0.238 0.418 C59 084 34 084 C58 C58 C 0 1 Y N N 50.830 34.478 32.366 -7.542 -0.840 -0.442 C58 084 35 084 C57 C57 C 0 1 Y N N 50.637 34.092 30.996 -6.447 -0.954 -1.277 C57 084 36 084 C56 C56 C 0 1 Y N N 49.794 34.883 30.134 -5.457 0.011 -1.255 C56 084 37 084 H501 1H50 H 0 0 N N N 49.223 38.709 29.650 -3.891 3.858 -1.517 H501 084 38 084 H502 2H50 H 0 0 N N N 49.700 37.408 28.425 -4.620 2.547 -2.475 H502 084 39 084 H503 3H50 H 0 0 N N N 48.192 38.477 28.335 -5.648 3.580 -1.453 H503 084 40 084 H49 H49 H 0 1 N N N 47.790 36.234 28.930 -4.531 2.687 0.573 H49 084 41 084 H48 H48 H 0 1 N N N 46.556 38.136 29.757 -3.089 0.621 -0.903 H48 084 42 084 H38 H38 H 0 1 N N N 43.723 37.748 33.490 -1.231 4.904 1.566 H38 084 43 084 H37 H37 H 0 1 N N N 43.410 35.230 33.458 1.008 3.850 1.399 H37 084 44 084 H10 H10 H 0 1 N N N 47.299 30.298 31.481 5.339 2.311 -0.542 H10 084 45 084 H131 1H13 H 0 0 N N N 45.916 29.465 34.113 5.757 1.457 1.722 H131 084 46 084 H132 2H13 H 0 0 N N N 47.371 30.336 33.952 5.736 -0.219 1.122 H132 084 47 084 H141 1H14 H 0 0 N N N 47.856 27.876 34.457 7.705 1.946 0.255 H141 084 48 084 H142 2H14 H 0 0 N N N 48.625 28.346 33.020 8.061 0.628 1.396 H142 084 49 084 H15 H15 H 0 1 N N N 46.073 26.772 33.221 8.766 0.139 -0.785 H15 084 50 084 H161 1H16 H 0 0 N N N 45.867 26.689 30.785 7.326 1.591 -1.922 H161 084 51 084 H162 2H16 H 0 0 N N N 47.290 27.595 30.593 7.356 -0.032 -2.649 H162 084 52 084 H171 1H17 H 0 0 N N N 45.262 29.109 30.264 5.301 -0.627 -1.377 H171 084 53 084 H172 2H17 H 0 0 N N N 44.583 28.669 31.756 5.032 0.778 -2.437 H172 084 54 084 H61 1H6 H 0 1 N N N 47.419 33.637 33.203 3.209 3.958 0.631 H61 084 55 084 H62 2H6 H 0 1 N N N 48.316 32.320 32.406 3.813 3.560 -0.995 H62 084 56 084 H63 3H6 H 0 1 N N N 47.722 33.721 31.481 2.080 3.882 -0.744 H63 084 57 084 H28 H28 H 0 1 N N N 41.601 31.932 33.083 1.674 -2.423 -0.558 H28 084 58 084 H30 H30 H 0 1 N N N 38.612 34.245 30.747 -1.732 -3.703 1.665 H30 084 59 084 H31 H31 H 0 1 N N N 40.434 35.048 29.221 -1.870 -1.497 2.747 H31 084 60 084 H32 H32 H 0 1 N N N 42.779 34.330 29.596 -0.239 0.256 2.187 H32 084 61 084 H60 H60 H 0 1 N N N 48.875 37.338 32.453 -6.736 2.042 1.114 H60 084 62 084 H59 H59 H 0 1 N N N 50.336 35.941 33.938 -8.503 0.327 1.070 H59 084 63 084 H58 H58 H 0 1 N N N 51.475 33.871 33.024 -8.317 -1.592 -0.461 H58 084 64 084 H57 H57 H 0 1 N N N 51.136 33.189 30.606 -6.365 -1.796 -1.949 H57 084 65 084 H56 H56 H 0 1 N N N 49.657 34.569 29.085 -4.601 -0.079 -1.908 H56 084 66 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 084 C50 C49 SING N N 1 084 C50 H501 SING N N 2 084 C50 H502 SING N N 3 084 C50 H503 SING N N 4 084 C49 N48 SING N N 5 084 C49 C54 SING N N 6 084 C49 H49 SING N N 7 084 N48 C40 SING N N 8 084 N48 H48 SING N N 9 084 C40 N39 DOUB Y N 10 084 C40 N41 SING Y N 11 084 N39 C38 SING Y N 12 084 C38 C37 DOUB Y N 13 084 C38 H38 SING N N 14 084 C37 C12 SING Y N 15 084 C37 H37 SING N N 16 084 C12 N41 DOUB Y N 17 084 C12 C1 SING N N 18 084 C1 C5 DOUB Y N 19 084 C1 N2 SING Y N 20 084 C5 N4 SING Y N 21 084 C5 C11 SING N N 22 084 N4 C3 DOUB Y N 23 084 C3 C10 SING N N 24 084 C3 N2 SING Y N 25 084 C10 C13 SING N N 26 084 C10 C17 SING N N 27 084 C10 H10 SING N N 28 084 C13 C14 SING N N 29 084 C13 H131 SING N N 30 084 C13 H132 SING N N 31 084 C14 N15 SING N N 32 084 C14 H141 SING N N 33 084 C14 H142 SING N N 34 084 N15 C16 SING N N 35 084 N15 H15 SING N N 36 084 C16 C17 SING N N 37 084 C16 H161 SING N N 38 084 C16 H162 SING N N 39 084 C17 H171 SING N N 40 084 C17 H172 SING N N 41 084 N2 C6 SING N N 42 084 C6 H61 SING N N 43 084 C6 H62 SING N N 44 084 C6 H63 SING N N 45 084 C11 C28 DOUB Y N 46 084 C11 C32 SING Y N 47 084 C28 C29 SING Y N 48 084 C28 H28 SING N N 49 084 C29 C30 DOUB Y N 50 084 C29 C44 SING N N 51 084 C30 C31 SING Y N 52 084 C30 H30 SING N N 53 084 C31 C32 DOUB Y N 54 084 C31 H31 SING N N 55 084 C32 H32 SING N N 56 084 C44 F45 SING N N 57 084 C44 F46 SING N N 58 084 C44 F47 SING N N 59 084 C54 C60 DOUB Y N 60 084 C54 C56 SING Y N 61 084 C60 C59 SING Y N 62 084 C60 H60 SING N N 63 084 C59 C58 DOUB Y N 64 084 C59 H59 SING N N 65 084 C58 C57 SING Y N 66 084 C58 H58 SING N N 67 084 C57 C56 DOUB Y N 68 084 C57 H57 SING N N 69 084 C56 H56 SING N N 70 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 084 SMILES ACDLabs 10.04 FC(F)(F)c5cccc(c1nc(n(c1c2nc(ncc2)NC(c3ccccc3)C)C)C4CCNCC4)c5 084 SMILES_CANONICAL CACTVS 3.341 C[C@H](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5 084 SMILES CACTVS 3.341 C[CH](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5 084 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F 084 SMILES "OpenEye OEToolkits" 1.5.0 CC(c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F 084 InChI InChI 1.02b InChI=1/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1/f/h34H 084 InChIKey InChI 1.02b QICPQLFMWYQJGX-YOFRXODQDB # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 084 "SYSTEMATIC NAME" ACDLabs 10.04 4-{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine 084 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine # data_088 # _chem_comp.id 088 _chem_comp.name "3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H24 Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-06 _chem_comp.pdbx_modified_date 2009-07-22 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 535.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 088 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3HC6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 088 C1 C1 C 0 1 N N N 136.452 136.260 84.512 -4.959 -3.910 0.621 C1 088 1 088 C2 C2 C 0 1 N N N 136.821 136.322 83.054 -4.551 -3.110 -0.618 C2 088 2 088 C3 C3 C 0 1 N N N 138.307 136.100 82.892 -5.441 -3.507 -1.797 C3 088 3 088 C4 C4 C 0 1 Y N N 136.088 135.296 82.304 -4.712 -1.638 -0.340 C4 088 4 088 O5 O5 O 0 1 Y N N 136.262 134.015 82.695 -5.846 -1.005 -0.009 O5 088 5 088 N6 N6 N 0 1 Y N N 135.498 133.191 81.864 -5.669 0.180 0.153 N6 088 6 088 C7 C7 C 0 1 Y N N 134.887 134.014 81.000 -4.416 0.508 -0.042 C7 088 7 088 C8 C8 C 0 1 Y N N 135.220 135.366 81.244 -3.739 -0.699 -0.372 C8 088 8 088 C9 C9 C 0 1 N N N 134.728 136.587 80.527 -2.278 -0.887 -0.692 C9 088 9 088 O10 O10 O 0 1 N N N 134.656 136.359 79.104 -1.581 -1.293 0.487 O10 088 10 088 C11 C11 C 0 1 Y N N 133.620 137.053 78.419 -0.243 -1.507 0.370 C11 088 11 088 C12 C12 C 0 1 Y N N 133.734 137.180 77.014 0.384 -1.321 -0.860 C12 088 12 088 C13 C13 C 0 1 Y N N 132.768 137.871 76.229 1.738 -1.533 -0.996 C13 088 13 088 C14 C14 C 0 1 Y N N 131.686 138.407 76.955 2.492 -1.936 0.101 C14 088 14 088 N15 N15 N 0 1 Y N N 130.614 139.187 76.539 3.830 -2.220 0.277 N15 088 15 088 C16 C16 C 0 1 N N N 130.395 139.656 75.123 4.851 -2.149 -0.772 C16 088 16 088 C17 C17 C 0 1 Y N N 129.636 140.998 74.955 5.359 -0.735 -0.883 C17 088 17 088 C18 C18 C 0 1 Y N N 130.220 142.082 74.243 4.739 0.156 -1.740 C18 088 18 088 C19 C19 C 0 1 Y N N 129.491 143.306 74.086 5.200 1.457 -1.848 C19 088 19 088 C20 C20 C 0 1 Y N N 128.196 143.441 74.644 6.281 1.873 -1.100 C20 088 20 088 C21 C21 C 0 1 Y N N 127.650 142.364 75.347 6.912 0.979 -0.233 C21 088 21 088 C22 C22 C 0 1 Y N N 128.341 141.165 75.493 6.439 -0.330 -0.125 C22 088 22 088 C23 C23 C 0 1 N N N 126.331 142.471 76.008 8.071 1.418 0.571 C23 088 23 088 O24 O24 O 0 1 N N N 126.230 142.394 77.245 8.522 2.683 0.467 O24 088 24 088 O25 O25 O 0 1 N N N 125.264 142.649 75.186 8.618 0.638 1.325 O25 088 25 088 C26 C26 C 0 1 Y N N 129.807 139.448 77.630 4.062 -2.578 1.577 C26 088 26 088 C27 C27 C 0 1 Y N N 130.376 138.881 78.740 2.915 -2.541 2.273 C27 088 27 088 C28 C28 C 0 1 Y N N 131.560 138.251 78.343 1.862 -2.124 1.344 C28 088 28 088 C29 C29 C 0 1 Y N N 132.520 137.582 79.115 0.490 -1.902 1.472 C29 088 29 088 C30 C30 C 0 1 Y N N 134.031 133.514 79.975 -3.822 1.863 0.065 C30 088 30 088 C31 C31 C 0 1 Y N N 134.548 133.254 78.667 -3.177 2.434 -1.032 C31 088 31 088 CL32 CL32 CL 0 0 N N N 136.219 133.508 78.310 -3.067 1.559 -2.528 CL32 088 32 088 C33 C33 C 0 1 Y N N 133.696 132.799 77.655 -2.625 3.696 -0.926 C33 088 33 088 C34 C34 C 0 1 Y N N 132.335 132.586 77.936 -2.712 4.394 0.265 C34 088 34 088 C35 C35 C 0 1 Y N N 131.829 132.817 79.240 -3.350 3.834 1.356 C35 088 35 088 C36 C36 C 0 1 Y N N 132.669 133.267 80.258 -3.911 2.575 1.261 C36 088 36 088 CL37 CL37 CL 0 0 N N N 132.024 133.482 81.843 -4.719 1.876 2.630 CL37 088 37 088 H1 H1 H 0 1 N N N 137.367 136.245 85.122 -4.843 -4.975 0.421 H1 088 38 088 H1A H1A H 0 1 N N N 135.850 137.142 84.776 -4.326 -3.627 1.462 H1A 088 39 088 H1B H1B H 0 1 N N N 135.869 135.347 84.704 -6.001 -3.697 0.864 H1B 088 40 088 H2 H2 H 0 1 N N N 136.554 137.315 82.662 -3.510 -3.322 -0.860 H2 088 41 088 H3 H3 H 0 1 N N N 138.556 136.046 81.822 -5.325 -4.572 -1.998 H3 088 42 088 H3A H3A H 0 1 N N N 138.855 136.935 83.354 -6.482 -3.295 -1.555 H3A 088 43 088 H3B H3B H 0 1 N N N 138.592 135.158 83.382 -5.150 -2.937 -2.680 H3B 088 44 088 H9 H9 H 0 1 N N N 133.724 136.840 80.899 -2.170 -1.652 -1.461 H9 088 45 088 H9A H9A H 0 1 N N N 135.432 137.411 80.715 -1.862 0.054 -1.054 H9A 088 46 088 H12 H12 H 0 1 N N N 134.585 136.736 76.519 -0.197 -1.009 -1.715 H12 088 47 088 H13 H13 H 0 1 N N N 132.858 137.976 75.158 2.214 -1.386 -1.954 H13 088 48 088 H16 H16 H 0 1 N N N 131.386 139.782 74.663 5.678 -2.814 -0.520 H16 088 49 088 H16A H16A H 0 0 N N N 129.759 138.893 74.651 4.416 -2.455 -1.723 H16A 088 50 088 H18 H18 H 0 1 N N N 131.210 141.983 73.822 3.892 -0.165 -2.328 H18 088 51 088 H19 H19 H 0 1 N N N 129.930 144.128 73.541 4.711 2.147 -2.520 H19 088 52 088 H20 H20 H 0 1 N N N 127.641 144.360 74.528 6.640 2.888 -1.186 H20 088 53 088 H22 H22 H 0 1 N N N 127.879 140.348 76.027 6.920 -1.025 0.547 H22 088 54 088 HO24 HO24 H 0 0 N N N 125.317 142.478 77.495 9.284 2.924 1.013 HO24 088 55 088 H26 H26 H 0 1 N N N 128.882 140.006 77.611 5.025 -2.851 1.982 H26 088 56 088 H27 H27 H 0 1 N N N 129.980 138.915 79.744 2.792 -2.774 3.321 H27 088 57 088 H29 H29 H 0 1 N N N 132.420 137.479 80.185 0.003 -2.042 2.425 H29 088 58 088 H33 H33 H 0 1 N N N 134.082 132.612 76.664 -2.125 4.139 -1.775 H33 088 59 088 H34 H34 H 0 1 N N N 131.672 132.245 77.155 -2.278 5.380 0.343 H34 088 60 088 H35 H35 H 0 1 N N N 130.783 132.643 79.447 -3.415 4.383 2.284 H35 088 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 088 C2 C1 SING N N 1 088 C1 H1 SING N N 2 088 C1 H1A SING N N 3 088 C1 H1B SING N N 4 088 C4 C2 SING N N 5 088 C3 C2 SING N N 6 088 C2 H2 SING N N 7 088 C3 H3 SING N N 8 088 C3 H3A SING N N 9 088 C3 H3B SING N N 10 088 C8 C4 DOUB Y N 11 088 C4 O5 SING Y N 12 088 N6 O5 SING Y N 13 088 C7 N6 DOUB Y N 14 088 C30 C7 SING Y N 15 088 C7 C8 SING N N 16 088 C9 C8 SING N N 17 088 O10 C9 SING N N 18 088 C9 H9 SING N N 19 088 C9 H9A SING N N 20 088 C11 O10 SING Y N 21 088 C12 C11 DOUB Y N 22 088 C11 C29 SING N N 23 088 C13 C12 SING Y N 24 088 C12 H12 SING Y N 25 088 C13 C14 DOUB N N 26 088 C13 H13 SING Y N 27 088 N15 C14 SING Y N 28 088 C14 C28 SING Y N 29 088 C16 N15 SING N N 30 088 N15 C26 SING N N 31 088 C17 C16 SING N N 32 088 C16 H16 SING N N 33 088 C16 H16A SING Y N 34 088 C18 C17 DOUB Y N 35 088 C17 C22 SING N N 36 088 C19 C18 SING Y N 37 088 C18 H18 SING Y N 38 088 C19 C20 DOUB N N 39 088 C19 H19 SING Y N 40 088 C20 C21 SING N N 41 088 C20 H20 SING Y N 42 088 C21 C22 DOUB N N 43 088 C21 C23 SING N N 44 088 C22 H22 SING N N 45 088 O25 C23 DOUB N N 46 088 C23 O24 SING N N 47 088 O24 HO24 SING Y N 48 088 C26 C27 DOUB N N 49 088 C26 H26 SING N N 50 088 C28 C27 SING Y N 51 088 C27 H27 SING Y N 52 088 C28 C29 DOUB N N 53 088 C29 H29 SING N N 54 088 C31 C30 DOUB Y N 55 088 C30 C36 SING Y N 56 088 C33 C31 SING N N 57 088 CL32 C31 SING Y N 58 088 C33 C34 DOUB Y N 59 088 C33 H33 SING N N 60 088 C34 C35 SING Y N 61 088 C34 H34 SING N N 62 088 C35 C36 DOUB Y N 63 088 C35 H35 SING N N 64 088 C36 CL37 SING N N 65 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 088 SMILES ACDLabs 10.04 O=C(O)c1cc(ccc1)Cn5ccc4cc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)ccc45 088 InChI InChI 1.02b InChI=1/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)/f/h34H 088 InChIKey InChI 1.02b FCSGTZIUJUNGAC-ZYMSVLFVCV 088 SMILES_CANONICAL CACTVS 3.341 CC(C)c1onc(c1COc2ccc3n(Cc4cccc(c4)C(O)=O)ccc3c2)c5c(Cl)cccc5Cl 088 SMILES CACTVS 3.341 CC(C)c1onc(c1COc2ccc3n(Cc4cccc(c4)C(O)=O)ccc3c2)c5c(Cl)cccc5Cl 088 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4c(c3)ccn4Cc5cccc(c5)C(=O)O 088 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4c(c3)ccn4Cc5cccc(c5)C(=O)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 088 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid" 088 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid" # data_090 # _chem_comp.id 090 _chem_comp.name "N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE;PIK-90 _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-10-19 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 350.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 090 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 090 OAU OAU O 0 1 N N N 43.937 13.173 32.712 -3.244 -5.748 0.338 OAU 090 1 090 CAO CAO C 0 1 N N N 43.419 12.319 32.005 -4.133 -5.838 1.182 CAO 090 2 090 CAP CAP C 0 1 Y N N 42.044 11.803 32.337 -4.940 -7.065 1.305 CAP 090 3 090 CAQ CAQ C 0 1 Y N N 41.453 10.822 31.543 -6.233 -7.001 1.769 CAQ 090 4 090 NAR NAR N 0 1 Y N N 40.245 10.336 31.880 -7.027 -8.087 1.907 NAR 090 5 090 CAX CAX C 0 1 Y N N 39.597 10.758 32.985 -6.484 -9.275 1.559 CAX 090 6 090 CAW CAW C 0 1 Y N N 40.149 11.706 33.832 -5.192 -9.428 1.083 CAW 090 7 090 CAV CAV C 0 1 Y N N 41.389 12.225 33.504 -4.406 -8.288 0.955 CAV 090 8 090 NAN NAN N 0 1 N N N 44.103 11.677 31.061 -4.489 -4.799 2.064 NAN 090 9 090 CAM CAM C 0 1 Y N N 45.376 11.988 30.745 -3.940 -3.519 2.163 CAM 090 10 090 NAL NAL N 0 1 Y N N 46.067 12.978 31.393 -2.936 -3.152 1.343 NAL 090 11 090 CAK CAK C 0 1 Y N N 47.374 13.262 31.104 -2.424 -1.912 1.459 CAK 090 12 090 CAJ CAJ C 0 1 Y N N 48.025 14.285 31.791 -1.388 -1.531 0.614 CAJ 090 13 090 OAT OAT O 0 1 N N N 47.332 15.018 32.709 -0.911 -2.421 -0.312 OAT 090 14 090 CAZ CAZ C 0 1 N N N 46.553 16.121 32.210 0.159 -3.263 0.101 CAZ 090 15 090 CAE CAE C 0 1 Y N N 48.057 12.526 30.119 -2.873 -0.944 2.397 CAE 090 16 090 CAF CAF C 0 1 Y N N 47.361 11.498 29.470 -3.931 -1.334 3.258 CAF 090 17 090 NAG NAG N 1 1 Y N N 46.038 11.231 29.770 -4.438 -2.553 3.149 NAG 090 18 090 CAH CAH C 0 1 Y N N 45.495 10.125 28.996 -5.440 -2.694 4.081 CAH 090 19 090 CAB CAB C 0 1 Y N N 46.715 9.769 28.148 -5.536 -1.499 4.780 CAB 090 20 090 NAA NAA N 0 1 Y N N 47.787 10.669 28.523 -4.581 -0.634 4.263 NAA 090 21 090 CAD CAD C 0 1 Y N N 49.398 12.830 29.820 -2.296 0.340 2.470 CAD 090 22 090 CAC CAC C 0 1 Y N N 50.047 13.857 30.507 -1.262 0.676 1.604 CAC 090 23 090 CAI CAI C 0 1 Y N N 49.357 14.606 31.492 -0.809 -0.258 0.678 CAI 090 24 090 OAS OAS O 0 1 N N N 49.988 15.638 32.165 0.206 0.081 -0.167 OAS 090 25 090 CAY CAY C 0 1 N N N 51.332 16.009 31.824 -0.159 0.670 -1.413 CAY 090 26 090 HAQ HAQ H 0 1 N N N 41.972 10.447 30.645 -6.697 -6.062 2.057 HAQ 090 27 090 HAX HAX H 0 1 N N N 38.604 10.339 33.220 -7.137 -10.133 1.676 HAX 090 28 090 HAW HAW H 0 1 N N N 39.616 12.036 34.739 -4.805 -10.405 0.817 HAW 090 29 090 HAV HAV H 0 1 N N N 41.864 12.972 34.162 -3.388 -8.377 0.585 HAV 090 30 090 HAN HAN H 0 1 N N N 43.645 10.918 30.556 -5.250 -5.010 2.719 HAN 090 31 090 HAZ1 1HAZ H 0 0 N N N 45.986 16.720 32.960 1.097 -2.897 -0.322 HAZ1 090 32 090 HAZ2 2HAZ H 0 0 N N N 45.855 15.757 31.421 -0.031 -4.286 -0.236 HAZ2 090 33 090 HAZ3 3HAZ H 0 0 N N N 47.206 16.797 31.611 0.223 -3.247 1.192 HAZ3 090 34 090 HAH HAH H 0 1 N N N 44.489 9.673 29.016 -6.021 -3.595 4.208 HAH 090 35 090 HAB HAB H 0 1 N N N 46.770 8.971 27.388 -6.181 -1.182 5.587 HAB 090 36 090 HAA HAA H 0 1 N N N 48.725 10.667 28.122 -4.401 0.315 4.564 HAA 090 37 090 HAD HAD H 0 1 N N N 49.935 12.258 29.045 -2.643 1.077 3.188 HAD 090 38 090 HAC HAC H 0 1 N N N 51.102 14.087 30.282 -0.814 1.664 1.656 HAC 090 39 090 HAY1 1HAY H 0 0 N N N 51.840 16.840 32.366 0.239 1.686 -1.467 HAY1 090 40 090 HAY2 2HAY H 0 0 N N N 51.369 16.228 30.731 -1.248 0.689 -1.502 HAY2 090 41 090 HAY3 3HAY H 0 0 N N N 51.975 15.101 31.892 0.261 0.073 -2.225 HAY3 090 42 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 090 OAU CAO DOUB N N 1 090 CAO CAP SING N N 2 090 CAO NAN SING N N 3 090 CAP CAQ SING Y N 4 090 CAP CAV DOUB Y N 5 090 CAQ NAR DOUB Y N 6 090 CAQ HAQ SING N N 7 090 NAR CAX SING Y N 8 090 CAX CAW DOUB Y N 9 090 CAX HAX SING N N 10 090 CAW CAV SING Y N 11 090 CAW HAW SING N N 12 090 CAV HAV SING N N 13 090 NAN CAM SING N N 14 090 NAN HAN SING N N 15 090 CAM NAL SING Y N 16 090 CAM NAG DOUB Y N 17 090 NAL CAK DOUB Y N 18 090 CAK CAJ SING Y N 19 090 CAK CAE SING Y N 20 090 CAJ OAT SING N N 21 090 CAJ CAI DOUB Y N 22 090 OAT CAZ SING N N 23 090 CAZ HAZ1 SING N N 24 090 CAZ HAZ2 SING N N 25 090 CAZ HAZ3 SING N N 26 090 CAE CAF DOUB Y N 27 090 CAE CAD SING Y N 28 090 CAF NAG SING Y N 29 090 CAF NAA SING Y N 30 090 NAG CAH SING Y N 31 090 CAH CAB DOUB Y N 32 090 CAH HAH SING N N 33 090 CAB NAA SING Y N 34 090 CAB HAB SING N N 35 090 NAA HAA SING N N 36 090 CAD CAC DOUB Y N 37 090 CAD HAD SING N N 38 090 CAC CAI SING Y N 39 090 CAC HAC SING N N 40 090 CAI OAS SING N N 41 090 OAS CAY SING N N 42 090 CAY HAY1 SING N N 43 090 CAY HAY2 SING N N 44 090 CAY HAY3 SING N N 45 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 090 SMILES ACDLabs 10.04 O=C(c1cccnc1)Nc3nc2c(OC)c(OC)ccc2c4[n+]3ccn4 090 SMILES_CANONICAL CACTVS 3.341 COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc2c1OC 090 SMILES CACTVS 3.341 COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc2c1OC 090 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)NC(=O)c4cccnc4 090 SMILES "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)NC(=O)c4cccnc4 090 InChI InChI 1.02b InChI=1/C18H15N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-10H,1-2H3,(H,20,21,22,24)/p+1/fC18H16N5O3/h20,22H/q+1 090 InChIKey InChI 1.02b GLZPAFCYKOIQQZ-TXNRTLQICA # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 090 "SYSTEMATIC NAME" ACDLabs 10.04 7,8-dimethoxy-5-[(pyridin-3-ylcarbonyl)amino]-1H-imidazo[1,2-c]quinazolin-4-ium 090 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(7,8-dimethoxy-1H-imidazo[1,2-c]quinazolin-4-ium-5-yl)pyridine-3-carboxamide # data_093 # _chem_comp.id 093 _chem_comp.name "N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 Cl N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-16 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 389.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 093 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CHZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 093 OAM OAM O 0 1 N N N 44.360 14.070 34.539 -1.748 2.550 -0.170 OAM 093 1 093 SAN SAN S 0 1 N N N 43.112 13.365 34.117 -2.598 1.545 0.364 SAN 093 2 093 OAO OAO O 0 1 N N N 42.776 12.358 35.168 -3.326 1.645 1.581 OAO 093 3 093 NAU NAU N 0 1 N N N 41.956 14.353 34.023 -3.725 1.237 -0.810 NAU 093 4 093 CAV CAV C 0 1 N N N 42.212 15.775 33.809 -4.736 0.198 -0.600 CAV 093 5 093 CAW CAW C 0 1 N N N 40.875 16.387 33.392 -5.855 0.361 -1.630 CAW 093 6 093 OAX OAX O 0 1 N N N 40.983 16.960 32.094 -5.336 0.124 -2.940 OAX 093 7 093 CAF CAF C 0 1 Y N N 43.425 12.536 32.590 -1.596 0.104 0.523 CAF 093 8 093 CAB CAB C 0 1 Y N N 42.420 11.841 31.914 -2.153 -1.079 0.977 CAB 093 9 093 CL CL CL 0 0 N N N 40.813 11.779 32.539 -3.839 -1.138 1.389 CL 093 10 093 CAC CAC C 0 1 Y N N 42.689 11.182 30.718 -1.372 -2.215 1.104 CAC 093 11 093 CAD CAD C 0 1 Y N N 43.967 11.196 30.173 -0.032 -2.174 0.778 CAD 093 12 093 CAG CAG C 0 1 Y N N 44.703 12.541 32.024 -0.256 0.159 0.199 CAG 093 13 093 CAH CAH C 0 1 Y N N 44.989 11.879 30.822 0.535 -0.984 0.320 CAH 093 14 093 CAI CAI C 0 1 Y N N 46.286 11.911 30.293 1.972 -0.933 -0.031 CAI 093 15 093 CAJ CAJ C 0 1 Y N N 46.724 11.298 29.119 2.725 -1.854 -0.673 CAJ 093 16 093 CAE CAE C 0 1 N N N 45.885 10.465 28.149 2.122 -3.152 -1.144 CAE 093 17 093 NAK NAK N 0 1 Y N N 48.013 11.510 28.879 4.035 -1.580 -0.884 NAK 093 18 093 SAP SAP S 0 1 Y N N 47.539 12.768 31.089 3.163 0.356 0.289 SAP 093 19 093 CAQ CAQ C 0 1 Y N N 48.584 12.260 29.818 4.545 -0.395 -0.445 CAQ 093 20 093 NAR NAR N 0 1 N N N 49.886 12.575 29.782 5.792 0.068 -0.547 NAR 093 21 093 CAS CAS C 0 1 N N N 50.444 13.727 30.180 6.100 1.260 -0.052 CAS 093 22 093 OAL OAL O 0 1 N N N 49.821 14.677 30.622 5.245 1.930 0.496 OAL 093 23 093 CAT CAT C 0 1 N N N 51.936 13.799 30.035 7.508 1.783 -0.168 CAT 093 24 093 HAU HAU H 0 1 N N N 40.996 14.019 34.110 -3.715 1.745 -1.636 HAU 093 25 093 HAV1 1HAV H 0 0 N N N 43.037 15.974 33.086 -4.277 -0.784 -0.714 HAV1 093 26 093 HAV2 2HAV H 0 0 N N N 42.677 16.280 34.688 -5.150 0.292 0.404 HAV2 093 27 093 HAW1 1HAW H 0 0 N N N 40.500 17.122 34.143 -6.650 -0.355 -1.420 HAW1 093 28 093 HAW2 2HAW H 0 0 N N N 40.041 15.650 33.454 -6.255 1.374 -1.576 HAW2 093 29 093 HAX HAX H 0 1 N N N 40.152 17.340 31.835 -6.071 0.236 -3.558 HAX 093 30 093 HAC HAC H 0 1 N N N 41.879 10.643 30.198 -1.812 -3.135 1.458 HAC 093 31 093 HAD HAD H 0 1 N N N 44.170 10.666 29.227 0.576 -3.061 0.876 HAD 093 32 093 HAG HAG H 0 1 N N N 45.513 13.084 32.540 0.178 1.082 -0.154 HAG 093 33 093 HAE1 1HAE H 0 0 N N N 46.235 9.975 27.211 2.889 -3.752 -1.635 HAE1 093 34 093 HAE2 2HAE H 0 0 N N N 45.021 11.107 27.858 1.725 -3.699 -0.289 HAE2 093 35 093 HAE3 3HAE H 0 0 N N N 45.414 9.660 28.760 1.317 -2.945 -1.849 HAE3 093 36 093 HAK HAK H 0 1 N N N 48.508 11.140 28.068 4.603 -2.220 -1.342 HAK 093 37 093 HAT1 1HAT H 0 0 N N N 52.400 14.757 30.366 7.569 2.769 0.293 HAT1 093 38 093 HAT2 2HAT H 0 0 N N N 52.230 13.574 28.983 8.192 1.102 0.340 HAT2 093 39 093 HAT3 3HAT H 0 0 N N N 52.414 12.940 30.561 7.783 1.856 -1.220 HAT3 093 40 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 093 OAM SAN DOUB N N 1 093 SAN OAO DOUB N N 2 093 SAN NAU SING N N 3 093 SAN CAF SING N N 4 093 NAU CAV SING N N 5 093 NAU HAU SING N N 6 093 CAV CAW SING N N 7 093 CAV HAV1 SING N N 8 093 CAV HAV2 SING N N 9 093 CAW OAX SING N N 10 093 CAW HAW1 SING N N 11 093 CAW HAW2 SING N N 12 093 OAX HAX SING N N 13 093 CAF CAB DOUB Y N 14 093 CAF CAG SING Y N 15 093 CAB CL SING N N 16 093 CAB CAC SING Y N 17 093 CAC CAD DOUB Y N 18 093 CAC HAC SING N N 19 093 CAD CAH SING Y N 20 093 CAD HAD SING N N 21 093 CAG CAH DOUB Y N 22 093 CAG HAG SING N N 23 093 CAH CAI SING N N 24 093 CAI CAJ DOUB Y N 25 093 CAI SAP SING Y N 26 093 CAJ CAE SING N N 27 093 CAJ NAK SING Y N 28 093 CAE HAE1 SING N N 29 093 CAE HAE2 SING N N 30 093 CAE HAE3 SING N N 31 093 NAK CAQ SING Y N 32 093 NAK HAK SING N N 33 093 SAP CAQ SING Y N 34 093 CAQ NAR DOUB N N 35 093 NAR CAS SING N N 36 093 CAS OAL DOUB N N 37 093 CAS CAT SING N N 38 093 CAT HAT1 SING N N 39 093 CAT HAT2 SING N N 40 093 CAT HAT3 SING N N 41 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 093 SMILES ACDLabs 10.04 O=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O)(=O)NCCO)C 093 SMILES_CANONICAL CACTVS 3.341 CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C 093 SMILES CACTVS 3.341 CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C 093 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl 093 SMILES "OpenEye OEToolkits" 1.5.0 CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl 093 InChI InChI 1.02b InChI=1/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)/f/h17H/b18-14- 093 InChIKey InChI 1.02b JFVNFXCESCXMBC-XAOHSCKUDE # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 093 "SYSTEMATIC NAME" ACDLabs 10.04 N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide 093 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[5-[4-chloro-3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-3H-1,3-thiazol-2-ylidene]ethanamide # data_094 # _chem_comp.id 094 _chem_comp.name 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 Cl2 F2 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-27 _chem_comp.pdbx_modified_date 2008-10-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 519.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 094 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 094 F1 F1 F 0 1 N N N 32.353 37.073 33.276 -2.996 -0.110 -6.681 F1 094 1 094 C1 C1 C 0 1 Y N N 32.157 38.218 32.625 -1.958 -0.148 -5.817 C1 094 2 094 C2 C2 C 0 1 Y N N 33.014 38.543 31.549 -1.296 -1.342 -5.583 C2 094 3 094 C3 C3 C 0 1 Y N N 32.808 39.758 30.853 -0.234 -1.383 -4.701 C3 094 4 094 C4 C4 C 0 1 Y N N 31.767 40.638 31.238 0.170 -0.227 -4.047 C4 094 5 094 S1 S1 S 0 1 N N N 31.545 42.161 30.336 1.524 -0.278 -2.921 S1 094 6 094 C5 C5 C 0 1 Y N N 31.792 43.454 31.538 0.653 -0.214 -1.391 C5 094 7 094 C6 C6 C 0 1 Y N N 31.408 44.803 31.304 1.368 -0.122 -0.186 C6 094 8 094 C7 C7 C 0 1 Y N N 31.629 45.743 32.349 0.661 -0.065 1.017 C7 094 9 094 C8 C8 C 0 1 Y N N 32.245 45.347 33.586 -0.725 -0.116 0.968 C8 094 10 094 N1 N1 N 0 1 N N N 32.477 46.221 34.687 -1.483 -0.070 2.142 N1 094 11 094 C9 C9 C 0 1 N N N 33.066 45.784 35.888 -2.822 -0.115 2.146 C9 094 12 094 O1 O1 O 0 1 N N N 33.272 46.515 36.842 -3.401 -0.069 3.214 O1 094 13 094 N2 N2 N 0 1 N N N 33.417 44.482 35.991 -3.554 -0.209 1.021 N2 094 14 094 C10 C10 C 0 1 N N N 33.235 43.475 34.951 -2.870 -0.266 -0.280 C10 094 15 094 C11 C11 C 0 1 Y N N 32.588 43.976 33.694 -1.358 -0.214 -0.266 C11 094 16 094 N3 N3 N 0 1 Y N N 32.387 43.075 32.705 -0.670 -0.259 -1.386 N3 094 17 094 C12 C12 C 0 1 Y N N 32.133 47.578 34.636 -0.813 0.028 3.369 C12 094 18 094 C13 C13 C 0 1 Y N N 33.044 48.599 34.177 -0.439 -1.121 4.052 C13 094 19 094 CL1 CL1 CL 0 0 N N N 34.648 48.220 33.657 -0.801 -2.683 3.388 CL1 094 20 094 C14 C14 C 0 1 Y N N 32.657 49.961 34.147 0.222 -1.020 5.262 C14 094 21 094 C15 C15 C 0 1 Y N N 31.365 50.352 34.553 0.512 0.224 5.791 C15 094 22 094 C16 C16 C 0 1 Y N N 30.435 49.371 35.007 0.141 1.371 5.113 C16 094 23 094 C17 C17 C 0 1 Y N N 30.811 48.003 35.042 -0.515 1.277 3.901 C17 094 24 094 CL2 CL2 CL 0 0 N N N 29.616 46.853 35.608 -0.980 2.717 3.051 CL2 094 25 094 C18 C18 C 0 1 N N N 30.775 45.245 30.049 2.844 -0.072 -0.192 C18 094 26 094 C19 C19 C 0 1 N N N 31.596 45.279 28.745 3.524 -1.198 -0.118 C19 094 27 094 C20 C20 C 0 1 N N N 30.787 45.737 27.500 5.025 -1.241 -0.114 C20 094 28 094 N4 N4 N 0 1 N N N 29.665 46.650 27.844 5.579 -0.003 -0.672 N4 094 29 094 C21 C21 C 0 1 N N N 28.709 46.082 28.824 5.003 1.103 0.105 C21 094 30 094 C22 C22 C 0 1 N N N 29.460 45.611 30.069 3.531 1.263 -0.289 C22 094 31 094 C23 C23 C 0 1 Y N N 30.920 40.273 32.330 -0.495 0.970 -4.283 C23 094 32 094 F2 F2 F 0 1 N N N 29.925 41.089 32.710 -0.104 2.097 -3.649 F2 094 33 094 C24 C24 C 0 1 Y N N 31.108 39.067 33.037 -1.554 1.008 -5.171 C24 094 34 094 H2 H2 H 0 1 N N N 33.813 37.875 31.263 -1.610 -2.241 -6.092 H2 094 35 094 H3 H3 H 0 1 N N N 33.449 40.016 30.023 0.280 -2.315 -4.519 H3 094 36 094 H7 H7 H 0 1 N N N 31.329 46.771 32.211 1.180 0.010 1.961 H7 094 37 094 HN2 HN2 H 0 1 N N N 33.837 44.250 36.891 -4.522 -0.239 1.068 HN2 094 38 094 H101 1H10 H 0 0 N N N 32.670 42.602 35.354 -3.229 0.566 -0.884 H101 094 39 094 H102 2H10 H 0 0 N N N 34.208 42.984 34.715 -3.169 -1.189 -0.776 H102 094 40 094 H14 H14 H 0 1 N N N 33.360 50.708 33.809 0.513 -1.913 5.794 H14 094 41 094 H15 H15 H 0 1 N N N 31.080 51.393 34.520 1.029 0.300 6.736 H15 094 42 094 H16 H16 H 0 1 N N N 29.446 49.669 35.324 0.369 2.341 5.530 H16 094 43 094 H19 H19 H 0 1 N N N 32.663 45.002 28.706 2.980 -2.129 -0.057 H19 094 44 094 H201 1H20 H 0 0 N N N 31.474 46.288 26.841 5.378 -1.363 0.909 H201 094 45 094 H202 2H20 H 0 0 N N N 30.370 44.845 27.010 5.361 -2.087 -0.713 H202 094 46 094 HN4 HN4 H 0 1 N N N 29.163 46.854 27.004 6.568 -0.013 -0.473 HN4 094 47 094 H211 1H21 H 0 0 N N N 27.981 46.855 29.110 5.077 0.879 1.169 H211 094 48 094 H212 2H21 H 0 0 N N N 28.186 45.228 28.369 5.542 2.024 -0.115 H212 094 49 094 H221 1H22 H 0 0 N N N 29.345 46.402 30.847 3.467 1.639 -1.310 H221 094 50 094 H222 2H22 H 0 0 N N N 28.884 44.762 30.505 3.047 1.966 0.388 H222 094 51 094 H24 H24 H 0 1 N N N 30.470 38.802 33.867 -2.072 1.937 -5.355 H24 094 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 094 F1 C1 SING N N 1 094 C1 C2 DOUB Y N 2 094 C1 C24 SING Y N 3 094 C2 C3 SING Y N 4 094 C2 H2 SING N N 5 094 C3 C4 DOUB Y N 6 094 C3 H3 SING N N 7 094 C4 S1 SING N N 8 094 C4 C23 SING Y N 9 094 S1 C5 SING N N 10 094 C5 C6 DOUB Y N 11 094 C5 N3 SING Y N 12 094 C6 C7 SING Y N 13 094 C6 C18 SING N N 14 094 C7 C8 DOUB Y N 15 094 C7 H7 SING N N 16 094 C8 N1 SING N N 17 094 C8 C11 SING Y N 18 094 N1 C9 SING N N 19 094 N1 C12 SING N N 20 094 C9 O1 DOUB N N 21 094 C9 N2 SING N N 22 094 N2 C10 SING N N 23 094 N2 HN2 SING N N 24 094 C10 C11 SING N N 25 094 C10 H101 SING N N 26 094 C10 H102 SING N N 27 094 C11 N3 DOUB Y N 28 094 C12 C13 DOUB Y N 29 094 C12 C17 SING Y N 30 094 C13 CL1 SING N N 31 094 C13 C14 SING Y N 32 094 C14 C15 DOUB Y N 33 094 C14 H14 SING N N 34 094 C15 C16 SING Y N 35 094 C15 H15 SING N N 36 094 C16 C17 DOUB Y N 37 094 C16 H16 SING N N 38 094 C17 CL2 SING N N 39 094 C18 C19 DOUB N N 40 094 C18 C22 SING N N 41 094 C19 C20 SING N N 42 094 C19 H19 SING N N 43 094 C20 N4 SING N N 44 094 C20 H201 SING N N 45 094 C20 H202 SING N N 46 094 N4 C21 SING N N 47 094 N4 HN4 SING N N 48 094 C21 C22 SING N N 49 094 C21 H211 SING N N 50 094 C21 H212 SING N N 51 094 C22 H221 SING N N 52 094 C22 H222 SING N N 53 094 C23 F2 SING N N 54 094 C23 C24 DOUB Y N 55 094 C24 H24 SING N N 56 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 094 SMILES ACDLabs 10.04 Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5 094 SMILES_CANONICAL CACTVS 3.341 Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1 094 SMILES CACTVS 3.341 Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1 094 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(cc4F)F)C5=CCNCC5)Cl 094 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(cc4F)F)C5=CCNCC5)Cl 094 InChI InChI 1.02b InChI=1/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)/f/h30H 094 InChIKey InChI 1.02b PZUXNWPJBLCJKB-SREBMQDQCA # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 094 "SYSTEMATIC NAME" ACDLabs 10.04 1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one 094 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[6,5-e]pyrimidin-2-one # data_096 # _chem_comp.id 096 _chem_comp.name (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H30 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-31 _chem_comp.pdbx_modified_date 2009-09-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 442.574 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 096 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3IU2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 096 S S S 0 1 N N N -18.387 19.042 -64.845 -2.232 -1.117 2.835 S 096 1 096 C1 C1 C 0 1 N N N -21.649 17.659 -70.136 -4.939 1.366 -1.268 C1 096 2 096 N1 N1 N 0 1 N N N -20.706 20.098 -65.010 -1.735 -1.757 0.365 N1 096 3 096 O1 O1 O 0 1 N N N -22.355 17.323 -68.942 -4.045 2.457 -1.040 O1 096 4 096 C2 C2 C 0 1 Y N N -21.704 16.988 -67.780 -2.911 2.191 -0.338 C2 096 5 096 N2 N2 N 0 1 Y N N -24.350 19.926 -64.523 -2.329 -1.355 -3.190 N2 096 6 096 O2 O2 O 0 1 N N N -20.177 22.319 -65.112 -2.847 -3.662 0.103 O2 096 7 096 C3 C3 C 0 1 Y N N -21.260 17.982 -66.904 -2.663 0.906 0.118 C3 096 8 096 N3 N3 N 0 1 N N N -16.094 15.059 -64.487 4.038 0.018 0.800 N3 096 9 096 O3 O3 O 0 1 N N N -21.926 14.662 -68.302 -2.232 4.468 -0.529 O3 096 10 096 C4 C4 C 0 1 Y N N -20.597 17.671 -65.710 -1.511 0.636 0.833 C4 096 11 096 N4 N4 N 0 1 N N N -13.611 14.575 -65.527 6.457 0.170 -0.692 N4 096 12 096 C5 C5 C 0 1 N N R -20.132 18.757 -64.781 -1.243 -0.762 1.328 C5 096 13 096 C6 C6 C 0 1 N N N -18.398 20.795 -64.785 -2.621 -2.842 2.336 C6 096 14 096 C7 C7 C 0 1 N N N -19.855 21.146 -64.990 -2.414 -2.796 0.835 C7 096 15 096 C8 C8 C 0 1 Y N N -22.091 20.312 -65.206 -1.494 -1.614 -1.007 C8 096 16 096 C9 C9 C 0 1 Y N N -22.554 21.124 -66.246 -0.191 -1.594 -1.497 C9 096 17 096 C10 C10 C 0 1 Y N N -23.923 21.325 -66.397 -0.004 -1.450 -2.862 C10 096 18 096 C11 C11 C 0 1 Y N N -24.811 20.706 -65.513 -1.107 -1.332 -3.686 C11 096 19 096 C12 C12 C 0 1 Y N N -23.031 19.720 -64.354 -2.552 -1.489 -1.898 C12 096 20 096 C13 C13 C 0 1 Y N N -20.397 16.317 -65.401 -0.604 1.646 1.095 C13 096 21 096 C14 C14 C 0 1 N N N -19.689 15.864 -64.138 0.651 1.347 1.874 C14 096 22 096 C15 C15 C 0 1 N N N -18.471 15.045 -64.557 1.729 0.824 0.923 C15 096 23 096 C16 C16 C 0 1 N N N -17.269 15.242 -63.640 3.003 0.520 1.714 C16 096 24 096 C17 C17 C 0 1 N N N -15.186 16.190 -64.664 5.342 -0.061 1.474 C17 096 25 096 C18 C18 C 0 1 N N N -14.234 15.867 -65.813 6.373 -0.661 0.516 C18 096 26 096 C19 C19 C 0 1 N N N -12.199 14.381 -65.830 7.493 -0.332 -1.606 C19 096 27 096 C20 C20 C 0 1 N N N -14.362 13.465 -64.944 5.154 0.249 -1.366 C20 096 28 096 C21 C21 C 0 1 N N N -15.845 13.768 -65.134 4.123 0.850 -0.408 C21 096 29 096 C22 C22 C 0 1 Y N N -20.846 15.324 -66.278 -0.845 2.930 0.642 C22 096 30 096 C23 C23 C 0 1 Y N N -21.497 15.652 -67.464 -1.996 3.206 -0.079 C23 096 31 096 H1 H1 H 0 1 N N N -22.369 17.891 -70.935 -5.275 0.967 -0.311 H1 096 32 096 H1A H1A H 0 1 N N N -21.012 18.536 -69.950 -5.800 1.715 -1.838 H1A 096 33 096 H1B H1B H 0 1 N N N -21.022 16.809 -70.443 -4.425 0.585 -1.827 H1B 096 34 096 H3 H3 H 0 1 N N N -21.433 19.018 -67.154 -3.370 0.115 -0.085 H3 096 35 096 HO3 HO3 H 0 1 N N N -21.703 13.815 -67.933 -2.723 5.022 0.094 HO3 096 36 096 H5 H5 H 0 1 N N N -20.474 18.345 -63.820 -0.180 -0.905 1.522 H5 096 37 096 H6 H6 H 0 1 N N N -18.025 21.168 -63.820 -1.931 -3.546 2.801 H6 096 38 096 H6A H6A H 0 1 N N N -17.764 21.230 -65.572 -3.653 -3.094 2.581 H6A 096 39 096 H9 H9 H 0 1 N N N -21.856 21.591 -66.925 0.653 -1.688 -0.830 H9 096 40 096 H10 H10 H 0 1 N N N -24.296 21.955 -67.191 0.993 -1.430 -3.277 H10 096 41 096 H11 H11 H 0 1 N N N -25.874 20.856 -65.627 -0.967 -1.219 -4.751 H11 096 42 096 H12 H12 H 0 1 N N N -22.692 19.087 -63.547 -3.566 -1.503 -1.529 H12 096 43 096 H14 H14 H 0 1 N N N -19.372 16.737 -63.549 1.004 2.257 2.358 H14 096 44 096 H14A H14A H 0 0 N N N -20.365 15.249 -63.526 0.437 0.592 2.631 H14A 096 45 096 H15 H15 H 0 1 N N N -18.748 13.981 -64.537 1.376 -0.087 0.438 H15 096 46 096 H15A H15A H 0 0 N N N -18.183 15.352 -65.573 1.943 1.579 0.166 H15A 096 47 096 H16 H16 H 0 1 N N N -17.278 14.507 -62.821 2.789 -0.235 2.471 H16 096 48 096 H16A H16A H 0 0 N N N -17.277 16.249 -63.197 3.356 1.431 2.198 H16A 096 49 096 H17 H17 H 0 1 N N N -15.761 17.097 -64.900 5.659 0.939 1.770 H17 096 50 096 H17A H17A H 0 0 N N N -14.613 16.357 -63.740 5.256 -0.692 2.359 H17A 096 51 096 H18 H18 H 0 1 N N N -13.463 16.647 -65.894 6.069 -1.672 0.242 H18 096 52 096 H18A H18A H 0 0 N N N -14.790 15.816 -66.760 7.347 -0.694 1.004 H18A 096 53 096 H19 H19 H 0 1 N N N -11.901 13.359 -65.553 7.581 0.340 -2.460 H19 096 54 096 H19A H19A H 0 0 N N N -12.031 14.532 -66.907 8.447 -0.380 -1.081 H19A 096 55 096 H19B H19B H 0 0 N N N -11.599 15.105 -65.260 7.219 -1.328 -1.953 H19B 096 56 096 H20 H20 H 0 1 N N N -14.100 12.523 -65.448 5.239 0.880 -2.251 H20 096 57 096 H20A H20A H 0 0 N N N -14.128 13.370 -63.873 4.837 -0.751 -1.662 H20A 096 58 096 H21 H21 H 0 1 N N N -16.460 12.982 -64.672 3.148 0.882 -0.896 H21 096 59 096 H21A H21A H 0 0 N N N -16.092 13.821 -66.205 4.426 1.860 -0.134 H21A 096 60 096 H22 H22 H 0 1 N N N -20.685 14.285 -66.031 -0.135 3.718 0.848 H22 096 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 096 S C6 SING N N 1 096 S C5 SING N N 2 096 C1 O1 SING N N 3 096 C1 H1 SING N N 4 096 C1 H1A SING N N 5 096 C1 H1B SING N N 6 096 C8 N1 SING N N 7 096 N1 C7 SING N N 8 096 N1 C5 SING N N 9 096 O1 C2 SING Y N 10 096 C2 C23 DOUB Y N 11 096 C2 C3 SING Y N 12 096 C11 N2 DOUB N N 13 096 N2 C12 SING Y N 14 096 O2 C7 DOUB N N 15 096 C3 C4 DOUB N N 16 096 C3 H3 SING N N 17 096 C21 N3 SING N N 18 096 C17 N3 SING Y N 19 096 N3 C16 SING N N 20 096 O3 C23 SING N N 21 096 O3 HO3 SING N N 22 096 C4 C13 SING N N 23 096 C4 C5 SING N N 24 096 C19 N4 SING N N 25 096 C18 N4 SING N N 26 096 N4 C20 SING Y N 27 096 C5 H5 SING Y N 28 096 C7 C6 SING N N 29 096 C6 H6 SING Y N 30 096 C6 H6A SING Y N 31 096 C9 C8 SING N N 32 096 C8 C12 DOUB Y N 33 096 C10 C9 DOUB N N 34 096 C9 H9 SING N N 35 096 C10 C11 SING N N 36 096 C10 H10 SING N N 37 096 C11 H11 SING N N 38 096 C12 H12 SING N N 39 096 C22 C13 DOUB N N 40 096 C13 C14 SING N N 41 096 C15 C14 SING N N 42 096 C14 H14 SING N N 43 096 C14 H14A SING N N 44 096 C15 C16 SING N N 45 096 C15 H15 SING N N 46 096 C15 H15A SING N N 47 096 C16 H16 SING N N 48 096 C16 H16A SING N N 49 096 C18 C17 SING N N 50 096 C17 H17 SING N N 51 096 C17 H17A SING N N 52 096 C18 H18 SING N N 53 096 C18 H18A SING N N 54 096 C19 H19 SING N N 55 096 C19 H19A SING N N 56 096 C19 H19B SING N N 57 096 C21 C20 SING N N 58 096 C20 H20 SING N N 59 096 C20 H20A SING N N 60 096 C21 H21 SING N N 61 096 C21 H21A SING Y N 62 096 C23 C22 SING N N 63 096 C22 H22 SING Y N 64 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 096 SMILES ACDLabs 11.02 O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4 096 InChI InChI 1.02 InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1 096 InChIKey InChI 1.02 XIVRJFPRMXOMLE-HSZRJFAPSA-N 096 SMILES_CANONICAL CACTVS 3.352 COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O 096 SMILES CACTVS 3.352 COc1cc([CH]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O 096 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CN1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3)c4cccnc4)OC)O 096 SMILES "OpenEye OEToolkits" 1.7.0 CN1CCN(CC1)CCCc2cc(c(cc2C3N(C(=O)CS3)c4cccnc4)OC)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 096 "SYSTEMATIC NAME" ACDLabs 11.02 (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-(pyridin-3-yl)-1,3-thiazolidin-4-one 096 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 (2R)-2-[4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-3-pyridin-3-yl-1,3-thiazolidin-4-one # data_097 # _chem_comp.id 097 _chem_comp.name (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H29 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MARIMASTAT _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-16 _chem_comp.pdbx_modified_date 2009-02-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 331.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 097 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1R55 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 097 N1 N1 N 0 1 N N N 9.238 13.309 24.512 1.048 -0.145 -0.454 N1 097 1 097 C2 C2 C 0 1 N N N 11.049 16.658 24.484 -1.904 1.769 1.776 C2 097 2 097 O2 O2 O 0 1 N N N 11.137 12.504 22.523 3.052 1.313 -1.406 O2 097 3 097 C4 C4 C 0 1 N N N 9.371 13.601 25.815 -0.083 -0.438 0.218 C4 097 4 097 O3 O3 O 0 1 N N N 7.767 18.202 29.050 -5.843 0.507 -0.800 O3 097 5 097 C5 C5 C 0 1 N N S 9.450 11.923 24.120 2.347 -0.251 0.216 C5 097 6 097 C6 C6 C 0 1 N N N 8.289 11.453 23.234 2.937 -1.640 -0.033 C6 097 7 097 C8 C8 C 0 1 N N N 8.158 12.386 22.015 3.231 -1.810 -1.525 C8 097 8 097 C9 C9 C 0 1 N N N 8.545 10.013 22.759 4.235 -1.793 0.762 C9 097 9 097 C10 C10 C 0 1 N N N 10.783 11.733 23.416 3.281 0.798 -0.332 C10 097 10 097 C11 C11 C 0 1 N N N 12.767 10.381 23.221 5.221 2.254 -0.109 C11 097 11 097 N3 N3 N 0 1 N N N 7.916 16.848 28.854 -4.546 0.457 -0.234 N3 097 12 097 C12 C12 C 0 1 N N N 7.633 16.531 27.581 -3.851 -0.697 -0.241 C12 097 13 097 O4 O4 O 0 1 N N N 7.161 17.341 26.787 -4.293 -1.667 -0.819 O4 097 14 097 C13 C13 C 0 1 N N S 7.941 15.123 27.154 -2.525 -0.783 0.471 C13 097 15 097 O5 O5 O 0 1 N N N 6.781 14.476 26.653 -2.241 -2.147 0.785 O5 097 16 097 C14 C14 C 0 1 N N R 9.090 15.058 26.149 -1.424 -0.228 -0.435 C14 097 17 097 C15 C15 C 0 1 N N N 10.353 15.717 26.720 -1.653 1.268 -0.659 C15 097 18 097 C1 C1 C 0 1 N N N 11.496 15.880 25.706 -1.078 2.054 0.520 C1 097 19 097 C3 C3 C 0 1 N N N 12.681 16.589 26.360 -1.126 3.551 0.207 C3 097 20 097 O1 O1 O 0 1 N N N 9.676 12.795 26.694 -0.020 -0.872 1.349 O1 097 21 097 C7 C7 C 0 1 N N N 6.990 11.501 24.058 1.937 -2.707 0.414 C7 097 22 097 N2 N2 N 0 1 N N N 11.500 10.689 23.878 4.371 1.163 0.372 N2 097 23 097 HN1 HN1 H 0 1 N N N 9.004 14.012 23.840 1.002 0.132 -1.382 HN1 097 24 097 H21 H21 H 0 1 N N N 10.941 17.721 24.745 -1.608 0.807 2.195 H21 097 25 097 H22 H22 H 0 1 N N N 11.799 16.551 23.687 -1.732 2.555 2.511 H22 097 26 097 H23 H23 H 0 1 N N N 10.083 16.266 24.134 -2.963 1.741 1.515 H23 097 27 097 HO3 HO3 H 0 1 N N N 7.733 18.386 29.981 -6.262 1.376 -0.748 HO3 097 28 097 H5 H5 H 0 1 N N N 9.480 11.308 25.032 2.217 -0.098 1.287 H5 097 29 097 H81 H81 H 0 1 N N N 8.127 13.432 22.355 3.944 -1.049 -1.844 H81 097 30 097 H82 H82 H 0 1 N N N 9.022 12.243 21.349 3.651 -2.800 -1.703 H82 097 31 097 H83 H83 H 0 1 N N N 7.232 12.150 21.471 2.306 -1.701 -2.092 H83 097 32 097 H91 H91 H 0 1 N N N 8.606 9.994 21.661 4.018 -1.730 1.828 H91 097 33 097 H92 H92 H 0 1 N N N 9.492 9.649 23.185 4.686 -2.760 0.540 H92 097 34 097 H93 H93 H 0 1 N N N 7.720 9.365 23.091 4.927 -0.997 0.485 H93 097 35 097 H111 H111 H 0 0 N N N 12.608 10.304 22.135 5.616 2.001 -1.093 H111 097 36 097 H112 H112 H 0 0 N N N 13.492 11.182 23.429 4.634 3.170 -0.177 H112 097 37 097 H113 H113 H 0 0 N N N 13.155 9.426 23.604 6.047 2.404 0.586 H113 097 38 097 HN3 HN3 H 0 1 N N N 8.195 16.195 29.558 -4.158 1.255 0.160 HN3 097 39 097 HO5 HO5 H 0 1 N N N 6.167 14.331 27.363 -2.188 -2.727 0.013 HO5 097 40 097 H151 H151 H 0 0 N N N 10.077 16.718 27.082 -1.157 1.578 -1.579 H151 097 41 097 H152 H152 H 0 0 N N N 10.726 15.054 27.514 -2.723 1.464 -0.739 H152 097 42 097 H1 H1 H 0 1 N N N 11.800 14.874 25.381 -0.044 1.751 0.689 H1 097 43 097 H31 H31 H 0 1 N N N 13.467 16.759 25.609 -0.715 4.111 1.048 H31 097 44 097 H32 H32 H 0 1 N N N 12.350 17.555 26.770 -0.537 3.754 -0.687 H32 097 45 097 H33 H33 H 0 1 N N N 13.080 15.963 27.172 -2.159 3.854 0.038 H33 097 46 097 H71 H71 H 0 1 N N N 7.236 11.512 25.130 1.012 -2.599 -0.152 H71 097 47 097 H72 H72 H 0 1 N N N 6.427 12.410 23.801 2.357 -3.697 0.237 H72 097 48 097 H73 H73 H 0 1 N N N 6.379 10.615 23.831 1.728 -2.586 1.477 H73 097 49 097 HN2 HN2 H 0 1 N N N 11.174 10.141 24.648 4.592 0.702 1.197 HN2 097 50 097 H28 H28 H 0 1 N N N 8.275 14.582 28.052 -2.568 -0.199 1.390 H28 097 51 097 H29 H29 H 0 1 N N N 8.803 15.604 25.238 -1.446 -0.747 -1.394 H29 097 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 097 N1 C4 SING N N 1 097 N1 C5 SING N N 2 097 N1 HN1 SING N N 3 097 C2 C1 SING N N 4 097 C2 H21 SING N N 5 097 C2 H22 SING N N 6 097 C2 H23 SING N N 7 097 O2 C10 DOUB N N 8 097 C4 C14 SING N N 9 097 C4 O1 DOUB N N 10 097 O3 N3 SING N N 11 097 O3 HO3 SING N N 12 097 C5 C6 SING N N 13 097 C5 C10 SING N N 14 097 C5 H5 SING N N 15 097 C6 C8 SING N N 16 097 C6 C9 SING N N 17 097 C6 C7 SING N N 18 097 C8 H81 SING N N 19 097 C8 H82 SING N N 20 097 C8 H83 SING N N 21 097 C9 H91 SING N N 22 097 C9 H92 SING N N 23 097 C9 H93 SING N N 24 097 C10 N2 SING N N 25 097 C11 N2 SING N N 26 097 C11 H111 SING N N 27 097 C11 H112 SING N N 28 097 C11 H113 SING N N 29 097 N3 C12 SING N N 30 097 N3 HN3 SING N N 31 097 C12 O4 DOUB N N 32 097 C12 C13 SING N N 33 097 C13 O5 SING N N 34 097 C13 C14 SING N N 35 097 O5 HO5 SING N N 36 097 C14 C15 SING N N 37 097 C15 C1 SING N N 38 097 C15 H151 SING N N 39 097 C15 H152 SING N N 40 097 C1 C3 SING N N 41 097 C1 H1 SING N N 42 097 C3 H31 SING N N 43 097 C3 H32 SING N N 44 097 C3 H33 SING N N 45 097 C7 H71 SING N N 46 097 C7 H72 SING N N 47 097 C7 H73 SING N N 48 097 N2 HN2 SING N N 49 097 C13 H28 SING N N 50 097 C14 H29 SING N N 51 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 097 SMILES_CANONICAL CACTVS 3.352 CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C 097 SMILES CACTVS 3.352 CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C 097 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C 097 SMILES "OpenEye OEToolkits" 1.6.1 CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C 097 InChI InChI 1.02b InChI=1/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1/f/h16-18H 097 InChIKey InChI 1.02b OCSMOTCMPXTDND-JYRSSGSZDY # _pdbx_chem_comp_identifier.comp_id 097 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-butan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide" # data_098 # _chem_comp.id 098 _chem_comp.name (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-24 _chem_comp.pdbx_modified_date 2009-07-06 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 439.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 098 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3HY9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 098 C5 C5 C 0 1 N N S 10.231 10.118 33.985 1.883 0.687 -0.010 C5 098 1 098 C7 C7 C 0 1 N N N 8.615 10.403 32.245 3.771 1.866 -0.962 C7 098 2 098 C8 C8 C 0 1 N N N 8.517 10.578 30.775 5.118 1.683 -1.665 C8 098 3 098 C10 C10 C 0 1 N N N 7.616 11.648 30.244 5.841 2.943 -2.145 C10 098 4 098 C13 C13 C 0 1 Y N N 13.536 9.909 35.911 0.933 -3.019 -0.025 C13 098 5 098 C15 C15 C 0 1 Y N N 15.391 8.977 37.110 0.575 -4.823 -1.562 C15 098 6 098 C17 C17 C 0 1 Y N N 15.743 10.684 35.520 -0.768 -4.649 0.416 C17 098 7 098 C20 C20 C 0 1 N N N 11.828 8.354 33.826 -0.347 -0.354 0.289 C20 098 8 098 C24 C24 C 0 1 N N R 14.423 6.290 33.335 -3.775 -0.301 -0.760 C24 098 9 098 C26 C26 C 0 1 N N N 15.185 5.376 32.388 -4.927 0.722 -0.661 C26 098 10 098 C28 C28 C 0 1 Y N N 14.962 5.203 29.848 -4.740 3.345 -0.570 C28 098 11 098 O1 O1 O 0 1 N N N 8.964 12.688 36.191 1.435 1.685 3.608 O1 098 12 098 N2 N2 N 0 1 N N N 9.019 11.476 35.479 1.176 1.442 2.237 N2 098 13 098 C3 C3 C 0 1 N N N 9.957 11.515 34.488 2.102 0.829 1.474 C3 098 14 098 O4 O4 O 0 1 N N N 10.505 12.536 34.083 3.113 0.391 1.982 O4 098 15 098 N6 N6 N 0 1 N N N 9.982 10.050 32.548 3.180 0.550 -0.686 N6 098 16 098 C9 C9 C 0 1 N N N 9.103 11.810 30.157 6.369 2.173 -0.933 C9 098 17 098 C11 C11 C 0 1 N N R 11.692 9.794 34.200 1.032 -0.555 -0.283 C11 098 18 098 C12 C12 C 0 1 N N N 12.064 9.940 35.661 1.684 -1.774 0.372 C12 098 19 098 C14 C14 C 0 1 Y N N 14.037 9.029 36.841 1.261 -3.680 -1.195 C14 098 20 098 C16 C16 C 0 1 Y N N 16.257 9.817 36.448 -0.441 -5.307 -0.761 C16 098 21 098 O18 O18 O 0 1 N N N 16.605 11.525 34.859 -1.767 -5.123 1.206 O18 098 22 098 C19 C19 C 0 1 Y N N 14.399 10.746 35.239 -0.078 -3.503 0.782 C19 098 23 098 O21 O21 O 0 1 N N N 11.110 7.498 34.317 -0.557 -0.582 1.461 O21 098 24 098 N22 N22 N 0 1 N N N 12.813 8.121 32.887 -1.349 0.079 -0.503 N22 098 25 098 C23 C23 C 0 1 N N S 13.156 6.742 32.628 -2.664 0.371 0.073 C23 098 26 098 O25 O25 O 0 1 N N N 15.232 7.416 33.670 -3.361 -0.469 -2.117 O25 098 27 098 C27 C27 C 0 1 Y N N 14.532 5.636 31.081 -4.253 2.057 -0.426 C27 098 28 098 C29 C29 C 0 1 Y N N 14.217 5.561 28.743 -3.929 4.429 -0.293 C29 098 29 098 C30 C30 C 0 1 Y N N 13.078 6.327 28.872 -2.628 4.228 0.128 C30 098 30 098 C31 C31 C 0 1 Y N N 12.664 6.758 30.114 -2.141 2.943 0.272 C31 098 31 098 C32 C32 C 0 1 Y N N 13.414 6.401 31.208 -2.952 1.855 -0.004 C32 098 32 098 H5 H5 H 0 1 N N N 9.580 9.414 34.524 1.368 1.571 -0.387 H5 098 33 098 H7 H7 H 0 1 N N N 8.342 11.338 32.757 3.920 2.402 -0.025 H7 098 34 098 H7A H7A H 0 1 N N N 7.927 9.616 32.588 3.101 2.438 -1.605 H7A 098 35 098 H8 H8 H 0 1 N N N 8.627 9.497 30.605 5.211 0.786 -2.276 H8 098 36 098 H10 H10 H 0 1 N N N 6.848 11.617 29.457 6.411 2.874 -3.072 H10 098 37 098 H10A H10A H 0 0 N N N 6.777 12.242 30.636 5.358 3.902 -1.961 H10A 098 38 098 H15 H15 H 0 1 N N N 15.770 8.277 37.840 0.833 -5.337 -2.476 H15 098 39 098 H24 H24 H 0 1 N N N 14.167 5.761 34.265 -4.066 -1.255 -0.321 H24 098 40 098 H26 H26 H 0 1 N N N 16.258 5.618 32.363 -5.495 0.743 -1.592 H26 098 41 098 H26A H26A H 0 0 N N N 15.149 4.318 32.686 -5.581 0.476 0.175 H26A 098 42 098 H28 H28 H 0 1 N N N 15.854 4.602 29.748 -5.756 3.503 -0.900 H28 098 43 098 HO1 HO1 H 0 1 N N N 8.952 12.508 37.124 0.712 2.130 4.072 HO1 098 44 098 HN2 HN2 H 0 1 N N N 8.442 10.683 35.675 0.332 1.717 1.847 HN2 098 45 098 HN6 HN6 H 0 1 N N N 10.594 10.688 32.081 3.811 -0.023 -0.145 HN6 098 46 098 H9 H9 H 0 1 N N N 9.770 12.579 30.575 6.233 2.625 0.049 H9 098 47 098 H9A H9A H 0 1 N N N 9.831 12.027 29.361 7.286 1.597 -1.062 H9A 098 48 098 H11 H11 H 0 1 N N N 12.338 10.464 33.613 0.960 -0.716 -1.359 H11 098 49 098 H12 H12 H 0 1 N N N 11.606 9.107 36.215 1.655 -1.663 1.456 H12 098 50 098 H12A H12A H 0 0 N N N 11.700 10.924 35.991 2.720 -1.854 0.043 H12A 098 51 098 H14 H14 H 0 1 N N N 13.363 8.370 37.368 2.055 -3.302 -1.823 H14 098 52 098 H16 H16 H 0 1 N N N 17.317 9.793 36.655 -0.977 -6.199 -1.048 H16 098 53 098 HO18 HO18 H 0 0 N N N 16.259 11.719 33.996 -1.473 -5.757 1.874 HO18 098 54 098 H19 H19 H 0 1 N N N 14.025 11.441 34.502 -0.331 -2.989 1.698 H19 098 55 098 HN22 HN22 H 0 0 N N N 13.268 8.872 32.408 -1.199 0.196 -1.454 HN22 098 56 098 H23 H23 H 0 1 N N N 12.250 6.239 32.996 -2.707 0.030 1.107 H23 098 57 098 HO25 HO25 H 0 0 N N N 15.412 7.411 34.603 -4.071 -0.740 -2.715 HO25 098 58 098 H29 H29 H 0 1 N N N 14.531 5.236 27.762 -4.311 5.433 -0.407 H29 098 59 098 H30 H30 H 0 1 N N N 12.507 6.591 27.994 -1.993 5.074 0.345 H30 098 60 098 H31 H31 H 0 1 N N N 11.774 7.360 30.224 -1.125 2.786 0.602 H31 098 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 098 C5 C3 SING N N 1 098 C5 N6 SING N N 2 098 C5 C11 SING N N 3 098 C7 C8 SING N N 4 098 C7 N6 SING N N 5 098 C8 C10 SING N N 6 098 C8 C9 SING N N 7 098 C10 C9 SING N N 8 098 C13 C12 SING N N 9 098 C13 C14 DOUB N N 10 098 C13 C19 SING N N 11 098 C15 C14 SING N N 12 098 C15 C16 DOUB N N 13 098 C17 C16 SING N N 14 098 C17 O18 SING N N 15 098 C17 C19 DOUB Y N 16 098 C20 C11 SING Y N 17 098 C20 O21 DOUB Y N 18 098 C20 N22 SING Y N 19 098 C24 C26 SING N N 20 098 C24 C23 SING Y N 21 098 C24 O25 SING N N 22 098 C26 C27 SING Y N 23 098 C28 C27 DOUB N N 24 098 C28 C29 SING N N 25 098 O1 N2 SING N N 26 098 N2 C3 SING N N 27 098 C3 O4 DOUB N N 28 098 C11 C12 SING N N 29 098 N22 C23 SING N N 30 098 C23 C32 SING N N 31 098 C27 C32 SING N N 32 098 C29 C30 DOUB N N 33 098 C30 C31 SING Y N 34 098 C31 C32 DOUB Y N 35 098 C5 H5 SING N N 36 098 C7 H7 SING N N 37 098 C7 H7A SING N N 38 098 C8 H8 SING N N 39 098 C10 H10 SING N N 40 098 C10 H10A SING N N 41 098 C15 H15 SING N N 42 098 C24 H24 SING N N 43 098 C26 H26 SING N N 44 098 C26 H26A SING N N 45 098 C28 H28 SING N N 46 098 O1 HO1 SING N N 47 098 N2 HN2 SING N N 48 098 N6 HN6 SING N N 49 098 C9 H9 SING N N 50 098 C9 H9A SING N N 51 098 C11 H11 SING N N 52 098 C12 H12 SING N N 53 098 C12 H12A SING N N 54 098 C14 H14 SING N N 55 098 C16 H16 SING N N 56 098 O18 HO18 SING N N 57 098 C19 H19 SING Y N 58 098 N22 HN22 SING Y N 59 098 C23 H23 SING N N 60 098 O25 HO25 SING Y N 61 098 C29 H29 SING N N 62 098 C30 H30 SING Y N 63 098 C31 H31 SING N N 64 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 098 SMILES ACDLabs 10.04 O=C(NO)C(NCC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)c4 098 InChI InChI 1.02b InChI=1/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1/f/h26-27H 098 InChIKey InChI 1.02b UACUZULRKJKTHE-CMOYHCBNDX 098 SMILES_CANONICAL CACTVS 3.341 ONC(=O)[C@@H](NCC1CC1)[C@@H](Cc2cccc(O)c2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34 098 SMILES CACTVS 3.341 ONC(=O)[CH](NCC1CC1)[CH](Cc2cccc(O)c2)C(=O)N[CH]3[CH](O)Cc4ccccc34 098 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)[C@@H](C(=O)NO)NCC4CC4)O 098 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O)C(C(=O)NO)NCC4CC4)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 098 "SYSTEMATIC NAME" ACDLabs 10.04 (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide 098 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-(cyclopropylmethylamino)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(3-hydroxyphenyl)methyl]butanediamide" # data_099 # _chem_comp.id 099 _chem_comp.name (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-24 _chem_comp.pdbx_modified_date 2009-07-06 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 370.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 099 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3HYG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 099 C4 C4 C 0 1 Y N N 13.917 5.556 29.330 -5.177 -0.664 0.676 C4 099 1 099 C5 C5 C 0 1 Y N N 11.880 7.281 30.133 -3.329 -0.730 -1.374 C5 099 2 099 C6 C6 C 0 1 Y N N 14.191 9.022 37.051 3.901 -1.216 -0.060 C6 099 3 099 C7 C7 C 0 1 Y N N 16.393 9.806 36.554 6.003 -0.245 0.549 C7 099 4 099 C8 C8 C 0 1 Y N N 14.477 10.767 35.464 4.299 1.110 -0.466 C8 099 5 099 C10 C10 C 0 1 N N N 12.163 9.994 35.992 2.086 0.144 -1.121 C10 099 6 099 C13 C13 C 0 1 Y N N 15.832 10.688 35.664 5.570 0.985 0.076 C13 099 7 099 C15 C15 C 0 1 Y N N 12.758 6.737 31.035 -3.380 0.364 -0.526 C15 099 8 099 C17 C17 C 0 1 N N N 11.944 8.413 34.158 -0.226 0.916 -0.667 C17 099 9 099 C20 C20 C 0 1 N N R 11.676 9.826 34.570 1.121 0.649 -0.047 C20 099 10 099 C1 C1 C 0 1 Y N N 13.045 6.094 28.408 -5.125 -1.754 -0.170 C1 099 11 099 C2 C2 C 0 1 Y N N 12.038 6.951 28.801 -4.200 -1.787 -1.196 C2 099 12 099 C3 C3 C 0 1 Y N N 15.557 8.959 37.253 5.167 -1.343 0.480 C3 099 13 099 C9 C9 C 0 1 N N N 14.575 5.426 31.805 -4.160 1.688 1.278 C9 099 14 099 C11 C11 C 0 1 N N N 10.172 10.037 34.486 0.978 -0.409 1.049 C11 099 15 099 C12 C12 C 0 1 Y N N 13.644 9.923 36.166 3.467 0.009 -0.533 C12 099 16 099 C14 C14 C 0 1 Y N N 13.755 5.884 30.657 -4.305 0.398 0.500 C14 099 17 099 C16 C16 C 0 1 N N N 9.860 11.452 34.850 0.371 -1.658 0.465 C16 099 18 099 C18 C18 C 0 1 N N R 14.070 6.297 32.952 -3.351 2.626 0.358 C18 099 19 099 C19 C19 C 0 1 N N S 12.769 6.938 32.498 -2.550 1.630 -0.508 C19 099 20 099 N21 N21 N 0 1 N N N 9.180 11.544 36.030 0.258 -2.769 1.219 N21 099 21 099 N22 N22 N 0 1 N N N 12.584 8.287 32.958 -1.240 1.371 0.095 N22 099 22 099 O23 O23 O 0 1 N N N 16.639 11.548 34.957 6.391 2.067 0.143 O23 099 23 099 O24 O24 O 0 1 N N N 14.997 7.337 33.260 -2.473 3.455 1.122 O24 099 24 099 O25 O25 O 0 1 N N N 9.098 12.842 36.559 -0.313 -3.943 0.670 O25 099 25 099 O26 O26 O 0 1 N N N 10.179 12.413 34.172 -0.016 -1.664 -0.685 O26 099 26 099 O27 O27 O 0 1 N N N 11.611 7.458 34.845 -0.397 0.721 -1.852 O27 099 27 099 H4 H4 H 0 1 N N N 14.710 4.892 29.018 -5.903 -0.637 1.475 H4 099 28 099 H5 H5 H 0 1 N N N 11.091 7.945 30.453 -2.607 -0.756 -2.176 H5 099 29 099 H6 H6 H 0 1 N N N 13.542 8.353 37.597 3.250 -2.076 -0.117 H6 099 30 099 H7 H7 H 0 1 N N N 17.462 9.776 36.703 6.992 -0.344 0.971 H7 099 31 099 H8 H8 H 0 1 N N N 14.068 11.482 34.765 3.960 2.066 -0.835 H8 099 32 099 H10 H10 H 0 1 N N N 11.833 10.983 36.343 1.750 -0.828 -1.484 H10 099 33 099 H10A H10A H 0 0 N N N 11.743 9.154 36.565 2.112 0.852 -1.949 H10A 099 34 099 H20 H20 H 0 1 N N N 12.189 10.557 33.928 1.510 1.571 0.387 H20 099 35 099 H1 H1 H 0 1 N N N 13.152 5.841 27.363 -5.806 -2.580 -0.029 H1 099 36 099 H2 H2 H 0 1 N N N 11.369 7.367 28.062 -4.158 -2.639 -1.859 H2 099 37 099 H3 H3 H 0 1 N N N 15.969 8.249 37.955 5.503 -2.301 0.849 H3 099 38 099 H9 H9 H 0 1 N N N 14.427 4.356 32.010 -5.141 2.116 1.487 H9 099 39 099 H9A H9A H 0 1 N N N 15.657 5.525 31.631 -3.619 1.510 2.207 H9A 099 40 099 H11 H11 H 0 1 N N N 9.827 9.834 33.462 1.960 -0.641 1.461 H11 099 41 099 H11A H11A H 0 0 N N N 9.661 9.353 35.180 0.333 -0.027 1.840 H11A 099 42 099 H18 H18 H 0 1 N N N 13.936 5.674 33.849 -4.015 3.230 -0.261 H18 099 43 099 H19 H19 H 0 1 N N N 11.884 6.470 32.955 -2.431 2.019 -1.520 H19 099 44 099 HN21 HN21 H 0 0 N N N 8.773 10.750 36.482 0.567 -2.765 2.138 HN21 099 45 099 HN22 HN22 H 0 0 N N N 12.902 9.078 32.436 -1.103 1.527 1.042 HN22 099 46 099 HO23 HO23 H 0 0 N N N 16.825 12.315 35.486 6.950 2.185 -0.637 HO23 099 47 099 HO24 HO24 H 0 0 N N N 15.203 7.314 34.187 -2.927 4.038 1.745 HO24 099 48 099 HO25 HO25 H 0 0 N N N 9.079 12.797 37.508 -0.351 -4.687 1.286 HO25 099 49 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 099 C4 C1 DOUB Y N 1 099 C4 C14 SING Y N 2 099 C5 C15 SING N N 3 099 C5 C2 DOUB Y N 4 099 C6 C3 DOUB Y N 5 099 C6 C12 SING N N 6 099 C7 C13 DOUB Y N 7 099 C7 C3 SING Y N 8 099 C8 C13 SING N N 9 099 C8 C12 DOUB Y N 10 099 C10 C20 SING Y N 11 099 C10 C12 SING N N 12 099 C13 O23 SING Y N 13 099 C15 C14 DOUB Y N 14 099 C15 C19 SING N N 15 099 C17 C20 SING N N 16 099 C17 N22 SING N N 17 099 C17 O27 DOUB N N 18 099 C20 C11 SING N N 19 099 C1 C2 SING N N 20 099 C9 C14 SING Y N 21 099 C9 C18 SING N N 22 099 C11 C16 SING N N 23 099 C16 N21 SING N N 24 099 C16 O26 DOUB N N 25 099 C18 C19 SING N N 26 099 C18 O24 SING N N 27 099 C19 N22 SING Y N 28 099 N21 O25 SING N N 29 099 C4 H4 SING N N 30 099 C5 H5 SING N N 31 099 C6 H6 SING N N 32 099 C7 H7 SING N N 33 099 C8 H8 SING N N 34 099 C10 H10 SING N N 35 099 C10 H10A SING N N 36 099 C20 H20 SING N N 37 099 C1 H1 SING N N 38 099 C2 H2 SING N N 39 099 C3 H3 SING N N 40 099 C9 H9 SING N N 41 099 C9 H9A SING N N 42 099 C11 H11 SING N N 43 099 C11 H11A SING N N 44 099 C18 H18 SING N N 45 099 C19 H19 SING N N 46 099 N21 HN21 SING N N 47 099 N22 HN22 SING N N 48 099 O23 HO23 SING N N 49 099 O24 HO24 SING N N 50 099 O25 HO25 SING N N 51 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 099 SMILES ACDLabs 10.04 O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3 099 InChI InChI 1.02b InChI=1/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1/f/h21-22H 099 InChIKey InChI 1.02b VXDKQRWTOJFQKH-OSLNXYSLDC 099 SMILES_CANONICAL CACTVS 3.341 ONC(=O)C[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23 099 SMILES CACTVS 3.341 ONC(=O)C[CH](Cc1cccc(O)c1)C(=O)N[CH]2[CH](O)Cc3ccccc23 099 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)CC(=O)NO)O 099 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O)CC(=O)NO)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 099 "SYSTEMATIC NAME" ACDLabs 10.04 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide 099 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide" # data_0A0 # _chem_comp.id 0A0 _chem_comp.name "2-methyl-L-aspartic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-09 _chem_comp.pdbx_modified_date 2009-01-07 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.129 _chem_comp.one_letter_code D _chem_comp.three_letter_code 0A0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ART _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 0A0 N N N 0 1 N N N 24.172 8.197 -14.169 0.603 -0.992 1.435 N 0A0 1 0A0 CA CA C 0 1 N N S 23.416 9.425 -13.833 0.668 -0.740 -0.011 CA 0A0 2 0A0 C C C 0 1 N N N 23.954 10.625 -14.619 1.148 0.668 -0.255 C 0A0 3 0A0 O O O 0 1 N N N 23.571 11.747 -14.328 0.716 1.300 -1.190 O 0A0 4 0A0 CB CB C 0 1 N N N 23.352 9.701 -12.333 -0.724 -0.918 -0.623 CB 0A0 5 0A0 CG CG C 0 1 N N N 24.635 9.599 -11.536 -1.684 0.047 0.025 CG 0A0 6 0A0 OD1 OD1 O 0 1 N N N 25.568 10.385 -11.701 -1.276 0.872 0.808 OD1 0A0 7 0A0 OD2 OD2 O 0 1 N N N 24.685 8.680 -10.715 -2.993 -0.012 -0.267 OD2 0A0 8 0A0 OXT OXT O 0 1 N Y N 24.720 10.444 -15.565 2.055 1.219 0.567 OXT 0A0 9 0A0 CM CM C 0 1 N N N 21.974 9.207 -14.276 1.639 -1.729 -0.658 CM 0A0 10 0A0 HN1 1HN H 0 1 N N N 24.342 8.169 -15.154 0.049 -0.288 1.900 HN1 0A0 11 0A0 HN2 2HN H 0 1 N N N 25.044 8.198 -13.680 0.247 -1.916 1.625 HN2 0A0 12 0A0 HBC1 1HBC H 0 0 N N N 22.988 10.732 -12.216 -0.678 -0.720 -1.694 HBC1 0A0 13 0A0 HBC2 2HBC H 0 0 N N N 22.708 8.906 -11.929 -1.066 -1.939 -0.456 HBC2 0A0 14 0A0 HMC1 1HMC H 0 0 N N N 21.322 9.154 -13.392 1.292 -2.747 -0.481 HMC1 0A0 15 0A0 HMC2 2HMC H 0 0 N N N 21.657 10.044 -14.916 1.687 -1.543 -1.730 HMC2 0A0 16 0A0 HMC3 3HMC H 0 0 N N N 21.902 8.265 -14.840 2.630 -1.603 -0.222 HMC3 0A0 17 0A0 H8 H8 H 0 1 N N N 25.524 8.698 -10.269 -3.570 0.627 0.173 H8 0A0 18 0A0 HXT HXT H 0 1 N Y N 24.924 11.278 -15.972 2.332 2.124 0.370 HXT 0A0 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 0A0 N CA SING N N 1 0A0 N HN1 SING N N 2 0A0 N HN2 SING N N 3 0A0 CA C SING N N 4 0A0 CA CB SING N N 5 0A0 CA CM SING N N 6 0A0 C O DOUB N N 7 0A0 C OXT SING N N 8 0A0 CB CG SING N N 9 0A0 CB HBC1 SING N N 10 0A0 CB HBC2 SING N N 11 0A0 CG OD1 DOUB N N 12 0A0 CG OD2 SING N N 13 0A0 CM HMC1 SING N N 14 0A0 CM HMC2 SING N N 15 0A0 CM HMC3 SING N N 16 0A0 OD2 H8 SING N N 17 0A0 OXT HXT SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 0A0 SMILES ACDLabs 10.04 O=C(O)CC(N)(C(=O)O)C 0A0 SMILES_CANONICAL CACTVS 3.341 C[C@](N)(CC(O)=O)C(O)=O 0A0 SMILES CACTVS 3.341 C[C](N)(CC(O)=O)C(O)=O 0A0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@](CC(=O)O)(C(=O)O)N 0A0 SMILES "OpenEye OEToolkits" 1.5.0 CC(CC(=O)O)(C(=O)O)N 0A0 InChI InChI 1.02b InChI=1/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H 0A0 InChIKey InChI 1.02b CWAYDJFPMMUKOI-VFDKKNNSDZ # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 0A0 "SYSTEMATIC NAME" ACDLabs 10.04 "2-methyl-L-aspartic acid" 0A0 "SYSTEMATIC NAME" "OpenEye OE