data_P5W # _chem_comp.id P5W _chem_comp.name "4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-16 _chem_comp.pdbx_modified_date 2020-07-10 _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 296.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P5W _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 6YPJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 P5W C4 C1 C 0 1 Y N N -120.379 -180.179 314.474 1.810 0.974 -0.111 C4 P5W 1 P5W C5 C2 C 0 1 Y N N -120.462 -177.717 314.273 -0.541 0.487 0.033 C5 P5W 2 P5W C6 C3 C 0 1 Y N N -120.423 -175.465 313.442 -2.082 -1.436 0.403 C6 P5W 3 P5W C7 C4 C 0 1 Y N N -120.305 -176.422 312.488 -2.651 -0.253 0.109 C7 P5W 4 P5W C8 C5 C 0 1 Y N N -120.117 -176.193 311.046 -4.120 -0.084 0.005 C8 P5W 5 P5W C9 C6 C 0 1 Y N N -119.767 -174.934 310.567 -4.661 1.163 -0.306 C9 P5W 6 P5W C10 C7 C 0 1 Y N N -119.551 -174.734 309.215 -6.029 1.314 -0.402 C10 P5W 7 P5W C11 C8 C 0 1 Y N N -119.684 -175.778 308.327 -6.864 0.232 -0.191 C11 P5W 8 P5W C12 C9 C 0 1 Y N N -120.036 -177.027 308.788 -6.333 -1.008 0.117 C12 P5W 9 P5W C13 C10 C 0 1 Y N N -120.253 -177.238 310.138 -4.966 -1.172 0.211 C13 P5W 10 P5W C14 C11 C 0 1 Y N N -120.351 -181.248 315.358 2.792 1.777 0.462 C14 P5W 11 P5W C15 C12 C 0 1 Y N N -120.236 -182.541 314.884 4.097 1.357 0.484 C15 P5W 12 P5W N N1 N 0 1 N N N -120.462 -178.863 314.978 0.487 1.403 -0.131 N P5W 13 P5W C C13 C 0 1 N N N -119.898 -184.172 313.028 5.843 -0.335 -0.047 C P5W 14 P5W O O1 O 0 1 N N N -119.864 -184.298 311.735 6.701 0.366 0.452 O P5W 15 P5W C1 C14 C 0 1 Y N N -120.156 -182.793 313.521 4.442 0.120 -0.070 C1 P5W 16 P5W C2 C15 C 0 1 Y N N -120.222 -181.721 312.638 3.453 -0.685 -0.644 C2 P5W 17 P5W C3 C16 C 0 1 Y N N -120.326 -180.425 313.108 2.150 -0.257 -0.668 C3 P5W 18 P5W O1 O2 O 0 1 N N N -119.693 -185.092 313.799 6.173 -1.528 -0.581 O1 P5W 19 P5W N1 N2 N 0 1 Y N N -120.337 -177.724 312.970 -1.806 0.751 -0.084 N1 P5W 20 P5W S S1 S 0 1 Y N N -120.570 -176.152 315.009 -0.334 -1.217 0.427 S P5W 21 P5W H1 H1 H 0 1 N N N -120.424 -174.404 313.241 -2.607 -2.361 0.591 H1 P5W 22 P5W H2 H2 H 0 1 N N N -119.663 -174.108 311.255 -4.010 2.009 -0.470 H2 P5W 23 P5W H3 H3 H 0 1 N N N -119.277 -173.754 308.854 -6.449 2.280 -0.642 H3 P5W 24 P5W H4 H4 H 0 1 N N N -119.513 -175.618 307.273 -7.934 0.356 -0.263 H4 P5W 25 P5W H5 H5 H 0 1 N N N -120.143 -177.846 308.092 -6.990 -1.850 0.281 H5 P5W 26 P5W H6 H6 H 0 1 N N N -120.530 -178.221 310.489 -4.553 -2.141 0.452 H6 P5W 27 P5W H7 H7 H 0 1 N N N -120.419 -181.069 316.421 2.526 2.733 0.889 H7 P5W 28 P5W H8 H8 H 0 1 N N N -120.208 -183.365 315.582 4.859 1.982 0.928 H8 P5W 29 P5W H9 H9 H 0 1 N N N -120.528 -178.772 315.972 0.284 2.342 -0.261 H9 P5W 30 P5W H10 H10 H 0 1 N N N -120.192 -181.903 311.574 3.716 -1.639 -1.077 H10 P5W 31 P5W H11 H11 H 0 1 N N N -120.366 -179.601 312.411 1.386 -0.878 -1.111 H11 P5W 32 P5W H12 H12 H 0 1 N N N -119.512 -185.884 313.307 7.105 -1.783 -0.543 H12 P5W 33 # # 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 P5W C11 C12 DOUB Y N 1 P5W C11 C10 SING Y N 2 P5W C12 C13 SING Y N 3 P5W C10 C9 DOUB Y N 4 P5W C13 C8 DOUB Y N 5 P5W C9 C8 SING Y N 6 P5W C8 C7 SING N N 7 P5W O C DOUB N N 8 P5W C7 N1 SING Y N 9 P5W C7 C6 DOUB Y N 10 P5W C2 C3 DOUB Y N 11 P5W C2 C1 SING Y N 12 P5W N1 C5 DOUB Y N 13 P5W C C1 SING N N 14 P5W C O1 SING N N 15 P5W C3 C4 SING Y N 16 P5W C6 S SING Y N 17 P5W C1 C15 DOUB Y N 18 P5W C5 N SING N N 19 P5W C5 S SING Y N 20 P5W C4 N SING N N 21 P5W C4 C14 DOUB Y N 22 P5W C15 C14 SING Y N 23 P5W C6 H1 SING N N 24 P5W C9 H2 SING N N 25 P5W C10 H3 SING N N 26 P5W C11 H4 SING N N 27 P5W C12 H5 SING N N 28 P5W C13 H6 SING N N 29 P5W C14 H7 SING N N 30 P5W C15 H8 SING N N 31 P5W N H9 SING N N 32 P5W C2 H10 SING N N 33 P5W C3 H11 SING N N 34 P5W O1 H12 SING N N 35 # # 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 P5W InChI InChI 1.03 "InChI=1S/C16H12N2O2S/c19-15(20)12-6-8-13(9-7-12)17-16-18-14(10-21-16)11-4-2-1-3-5-11/h1-10H,(H,17,18)(H,19,20)" P5W InChIKey InChI 1.03 UGLHSEDBIJMFOC-UHFFFAOYSA-N P5W SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(Nc2scc(n2)c3ccccc3)cc1" P5W SMILES CACTVS 3.385 "OC(=O)c1ccc(Nc2scc(n2)c3ccccc3)cc1" P5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2csc(n2)Nc3ccc(cc3)C(=O)O" P5W SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2csc(n2)Nc3ccc(cc3)C(=O)O" # _pdbx_chem_comp_identifier.comp_id P5W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P5W "Create component" 2020-04-16 PDBE P5W "Initial release" 2020-07-15 RCSB ##