data_5PB # _chem_comp.id 5PB _chem_comp.name "4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 Cl N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 451.925 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PB _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 3AD5 _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 5PB N1 N1 N 0 1 N N N -3.358 0.042 8.208 1.660 3.059 -0.133 N1 5PB 1 5PB C2 C2 C 0 1 N N N -4.671 0.355 8.309 0.793 2.095 -0.018 C2 5PB 2 5PB N3 N3 N 0 1 N N N -5.190 -0.219 9.390 -0.473 2.641 -0.004 N3 5PB 3 5PB C4 C4 C 0 1 N N N -4.480 -1.340 9.462 -0.358 3.979 -0.113 C4 5PB 4 5PB N5 N5 N 0 1 N N N -3.231 -1.106 9.021 0.957 4.270 -0.196 N5 5PB 5 5PB O6 O6 O 0 1 N N N -4.639 -2.161 10.430 -1.275 4.781 -0.135 O6 5PB 6 5PB C8 C8 C 0 1 Y N N -6.518 -0.270 9.574 -1.675 1.925 0.106 C8 5PB 7 5PB C9 C9 C 0 1 Y N N -7.416 0.632 8.994 -2.462 2.059 1.242 C9 5PB 8 5PB C10 C10 C 0 1 Y N N -8.799 0.568 9.177 -3.645 1.355 1.349 C10 5PB 9 5PB C11 C11 C 0 1 Y N N -9.351 -0.412 9.995 -4.048 0.514 0.321 C11 5PB 10 5PB C12 C12 C 0 1 Y N N -8.498 -1.331 10.585 -3.262 0.380 -0.814 C12 5PB 11 5PB C13 C13 C 0 1 Y N N -7.123 -1.242 10.375 -2.081 1.088 -0.924 C13 5PB 12 5PB O18 O18 O 0 1 N N N -10.709 -0.492 10.200 -5.213 -0.178 0.427 O18 5PB 13 5PB C19 C19 C 0 1 N N N -11.395 0.436 11.048 -5.566 -1.026 -0.669 C19 5PB 14 5PB C20 C20 C 0 1 Y N N -12.429 1.196 10.244 -6.877 -1.707 -0.375 C20 5PB 15 5PB C23 C23 C 0 1 Y N N -12.200 2.525 9.884 -8.066 -1.111 -0.753 C23 5PB 16 5PB C24 C24 C 0 1 Y N N -13.150 3.220 9.135 -9.269 -1.735 -0.483 C24 5PB 17 5PB C25 C25 C 0 1 Y N N -14.332 2.591 8.746 -9.284 -2.957 0.164 C25 5PB 18 5PB C26 C26 C 0 1 Y N N -14.559 1.263 9.099 -8.095 -3.553 0.542 C26 5PB 19 5PB C27 C27 C 0 1 Y N N -13.610 0.566 9.849 -6.892 -2.930 0.269 C27 5PB 20 5PB S33 S33 S 0 1 N N N -5.258 1.855 7.634 1.173 0.379 0.098 S33 5PB 21 5PB C34 C34 C 0 1 N N N -4.894 1.891 5.909 2.980 0.451 0.012 C34 5PB 22 5PB C35 C35 C 0 1 N N N -3.688 2.766 5.642 3.543 -0.945 0.095 C35 5PB 23 5PB O38 O38 O 0 1 N N N -3.860 3.925 5.304 2.796 -1.894 0.202 O38 5PB 24 5PB C39 C39 C 0 1 Y N N -2.288 2.218 5.748 4.998 -1.155 0.046 C39 5PB 25 5PB C40 C40 C 0 1 Y N N -1.224 3.066 6.063 5.524 -2.449 0.123 C40 5PB 26 5PB C41 C41 C 0 1 Y N N 0.073 2.560 6.149 6.889 -2.638 0.076 C41 5PB 27 5PB C42 C42 C 0 1 Y N N 0.314 1.205 5.912 7.738 -1.550 -0.047 C42 5PB 28 5PB C43 C43 C 0 1 Y N N -0.747 0.360 5.593 7.224 -0.266 -0.123 C43 5PB 29 5PB C44 C44 C 0 1 Y N N -2.041 0.867 5.504 5.862 -0.062 -0.084 C44 5PB 30 5PB CL49 CL49 CL 0 0 N N N 1.981 0.540 6.022 9.456 -1.798 -0.105 CL49 5PB 31 5PB HN5 HN5 H 0 1 N N N -2.401 -1.626 9.223 1.344 5.155 -0.282 HN5 5PB 32 5PB H9 H9 H 0 1 N N N -7.019 1.420 8.371 -2.148 2.713 2.042 H9 5PB 33 5PB H10 H10 H 0 1 N N N -9.441 1.281 8.682 -4.257 1.459 2.233 H10 5PB 34 5PB H12 H12 H 0 1 N N N -8.899 -2.117 11.208 -3.575 -0.275 -1.614 H12 5PB 35 5PB H13 H13 H 0 1 N N N -6.487 -1.968 10.860 -1.472 0.987 -1.810 H13 5PB 36 5PB H19 H19 H 0 1 N N N -11.895 -0.112 11.860 -5.662 -0.427 -1.574 H19 5PB 37 5PB H19A H19A H 0 0 N N N -10.670 1.145 11.474 -4.790 -1.778 -0.811 H19A 5PB 38 5PB H23 H23 H 0 1 N N N -11.286 3.016 10.186 -8.054 -0.157 -1.259 H23 5PB 39 5PB H24 H24 H 0 1 N N N -12.969 4.248 8.856 -10.198 -1.270 -0.778 H24 5PB 40 5PB H25 H25 H 0 1 N N N -15.070 3.132 8.172 -10.224 -3.444 0.376 H25 5PB 41 5PB H26 H26 H 0 1 N N N -15.471 0.772 8.792 -8.107 -4.507 1.048 H26 5PB 42 5PB H27 H27 H 0 1 N N N -13.790 -0.463 10.124 -5.963 -3.398 0.560 H27 5PB 43 5PB H34 H34 H 0 1 N N N -4.682 0.868 5.563 3.280 0.908 -0.931 H34 5PB 44 5PB H34A H34A H 0 0 N N N -5.761 2.295 5.366 3.360 1.046 0.842 H34A 5PB 45 5PB H40 H40 H 0 1 N N N -1.406 4.116 6.240 4.863 -3.297 0.220 H40 5PB 46 5PB H41 H41 H 0 1 N N N 0.892 3.217 6.399 7.296 -3.636 0.135 H41 5PB 47 5PB H43 H43 H 0 1 N N N -0.566 -0.690 5.415 7.893 0.577 -0.218 H43 5PB 48 5PB H44 H44 H 0 1 N N N -2.858 0.210 5.245 5.462 0.939 -0.148 H44 5PB 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 5PB N1 C2 DOUB N N 1 5PB N1 N5 SING N N 2 5PB C2 N3 SING N N 3 5PB C2 S33 SING N N 4 5PB N3 C4 SING N N 5 5PB N3 C8 SING N N 6 5PB C4 N5 SING N N 7 5PB C4 O6 DOUB N N 8 5PB C8 C9 DOUB Y N 9 5PB C8 C13 SING Y N 10 5PB C9 C10 SING Y N 11 5PB C10 C11 DOUB Y N 12 5PB C11 C12 SING Y N 13 5PB C11 O18 SING N N 14 5PB C12 C13 DOUB Y N 15 5PB O18 C19 SING N N 16 5PB C19 C20 SING N N 17 5PB C20 C23 DOUB Y N 18 5PB C20 C27 SING Y N 19 5PB C23 C24 SING Y N 20 5PB C24 C25 DOUB Y N 21 5PB C25 C26 SING Y N 22 5PB C26 C27 DOUB Y N 23 5PB S33 C34 SING N N 24 5PB C34 C35 SING N N 25 5PB C35 O38 DOUB N N 26 5PB C35 C39 SING N N 27 5PB C39 C40 DOUB Y N 28 5PB C39 C44 SING Y N 29 5PB C40 C41 SING Y N 30 5PB C41 C42 DOUB Y N 31 5PB C42 C43 SING Y N 32 5PB C42 CL49 SING N N 33 5PB C43 C44 DOUB Y N 34 5PB N5 HN5 SING N N 35 5PB C9 H9 SING N N 36 5PB C10 H10 SING N N 37 5PB C12 H12 SING N N 38 5PB C13 H13 SING N N 39 5PB C19 H19 SING N N 40 5PB C19 H19A SING N N 41 5PB C23 H23 SING N N 42 5PB C24 H24 SING N N 43 5PB C25 H25 SING N N 44 5PB C26 H26 SING N N 45 5PB C27 H27 SING N N 46 5PB C34 H34 SING N N 47 5PB C34 H34A SING N N 48 5PB C40 H40 SING N N 49 5PB C41 H41 SING N N 50 5PB C43 H43 SING N N 51 5PB C44 H44 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 5PB SMILES_CANONICAL CACTVS 3.352 "Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3" 5PB SMILES CACTVS 3.352 "Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3" 5PB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O)c4ccc(cc4)Cl" 5PB SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O)c4ccc(cc4)Cl" 5PB InChI InChI 1.03 "InChI=1S/C23H18ClN3O3S/c24-18-8-6-17(7-9-18)21(28)15-31-23-26-25-22(29)27(23)19-10-12-20(13-11-19)30-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,25,29)" 5PB InChIKey InChI 1.03 FNMAMFARXSOJGR-UHFFFAOYSA-N # 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 5PB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5PB "Create component" 2010-02-01 PDBJ 5PB "Modify aromatic_flag" 2011-06-04 RCSB 5PB "Modify descriptor" 2011-06-04 RCSB #