data_JPC # _chem_comp.id JPC _chem_comp.name "3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 Cl2 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-02 _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 434.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPC _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 1YVZ _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 JPC N1 N1 N 0 1 N N N 28.104 61.948 6.200 -1.972 -0.248 -0.353 N1 JPC 1 JPC C2 C2 C 0 1 N N N 28.578 63.415 6.207 -3.419 -0.149 -0.149 C2 JPC 2 JPC C3 C3 C 0 1 N N N 27.596 64.376 5.485 -4.078 0.393 -1.418 C3 JPC 3 JPC C4 C4 C 0 1 N N N 29.997 63.632 5.563 -3.985 -1.536 0.166 C4 JPC 4 JPC C5 C5 C 0 1 N N N 27.153 61.639 7.244 -1.486 -0.873 -1.444 C5 JPC 5 JPC O6 O6 O 0 1 N N N 26.755 62.462 8.069 -2.234 -1.502 -2.168 O6 JPC 6 JPC C7 C7 C 0 1 Y N N 26.557 60.232 7.401 -0.046 -0.793 -1.761 C7 JPC 7 JPC C8 C8 C 0 1 Y N N 27.063 59.421 8.476 0.902 -0.899 -0.742 C8 JPC 8 JPC C9 C9 C 0 1 Y N N 26.568 58.092 8.689 2.245 -0.824 -1.044 C9 JPC 9 JPC C10 C10 C 0 1 Y N N 25.555 57.559 7.823 2.655 -0.644 -2.356 C10 JPC 10 JPC C11 C11 C 0 1 Y N N 25.029 58.356 6.737 1.720 -0.539 -3.371 C11 JPC 11 JPC C12 C12 C 0 1 Y N N 25.511 59.695 6.509 0.372 -0.618 -3.083 C12 JPC 12 JPC CL13 CL13 CL 0 0 N N N 24.975 55.980 8.080 4.348 -0.551 -2.727 CL13 JPC 13 JPC CL14 CL14 CL 0 0 N N N 24.825 60.610 5.173 -0.799 -0.486 -4.357 CL14 JPC 14 JPC C15 C15 C 0 1 Y N N 28.582 60.986 5.227 -1.096 0.305 0.580 C15 JPC 15 JPC C16 C16 C 0 1 Y N N 29.565 59.988 5.337 -0.373 1.462 0.285 C16 JPC 16 JPC S17 S17 S 0 1 Y N N 29.803 59.074 3.912 0.555 1.716 1.788 S17 JPC 17 JPC C18 C18 C 0 1 Y N N 28.612 59.942 3.048 -0.041 0.306 2.704 C18 JPC 18 JPC C19 C19 C 0 1 Y N N 28.077 60.903 3.885 -0.920 -0.278 1.811 C19 JPC 19 JPC C20 C20 C 0 1 N N N 30.378 59.686 6.555 -0.380 2.236 -0.897 C20 JPC 20 JPC O21 O21 O 0 1 N N N 31.208 58.776 6.483 0.394 3.339 -0.986 O21 JPC 21 JPC O22 O22 O 0 1 N N N 30.154 60.384 7.564 -1.083 1.909 -1.834 O22 JPC 22 JPC C23 C23 C 0 1 Y N N 28.235 59.687 1.628 0.314 -0.127 4.072 C23 JPC 23 JPC C24 C24 C 0 1 Y N N 29.142 58.984 0.728 -0.670 -0.622 4.928 C24 JPC 24 JPC C25 C25 C 0 1 Y N N 28.787 58.737 -0.644 -0.331 -1.030 6.202 C25 JPC 25 JPC C26 C26 C 0 1 Y N N 27.516 59.187 -1.149 0.979 -0.939 6.634 C26 JPC 26 JPC C27 C27 C 0 1 Y N N 26.601 59.882 -0.284 1.959 -0.445 5.792 C27 JPC 27 JPC C28 C28 C 0 1 Y N N 26.951 60.131 1.084 1.635 -0.039 4.514 C28 JPC 28 JPC H2 H2 H 0 1 N N N 28.625 63.656 7.295 -3.623 0.523 0.682 H2 JPC 29 JPC H31 1H3 H 0 1 N N N 26.569 64.288 5.911 -3.787 1.433 -1.562 H31 JPC 30 JPC H32 2H3 H 0 1 N N N 27.939 65.437 5.490 -3.754 -0.196 -2.276 H32 JPC 31 JPC H33 3H3 H 0 1 N N N 27.393 64.029 4.445 -5.162 0.328 -1.321 H33 JPC 32 JPC H41 1H4 H 0 1 N N N 30.025 63.216 4.529 -3.564 -1.895 1.105 H41 JPC 33 JPC H42 2H4 H 0 1 N N N 30.340 64.693 5.568 -5.070 -1.474 0.253 H42 JPC 34 JPC H43 3H4 H 0 1 N N N 30.753 62.974 6.051 -3.724 -2.226 -0.636 H43 JPC 35 JPC H8 H8 H 0 1 N N N 27.841 59.824 9.146 0.585 -1.038 0.280 H8 JPC 36 JPC H9 H9 H 0 1 N N N 26.966 57.481 9.517 2.980 -0.905 -0.257 H9 JPC 37 JPC H11 H11 H 0 1 N N N 24.252 57.938 6.075 2.046 -0.399 -4.392 H11 JPC 38 JPC H19 H19 H 0 1 N N N 27.287 61.570 3.501 -1.458 -1.176 2.076 H19 JPC 39 JPC H21 H21 H 0 1 N N N 31.725 58.584 7.257 0.243 3.716 -1.863 H21 JPC 40 JPC H24 H24 H 0 1 N N N 30.121 58.630 1.094 -1.694 -0.692 4.592 H24 JPC 41 JPC H25 H25 H 0 1 N N N 29.488 58.204 -1.308 -1.092 -1.417 6.864 H25 JPC 42 JPC H26 H26 H 0 1 N N N 27.243 58.999 -2.201 1.239 -1.256 7.634 H26 JPC 43 JPC H27 H27 H 0 1 N N N 25.627 60.225 -0.671 2.981 -0.378 6.135 H27 JPC 44 JPC H28 H28 H 0 1 N N N 26.228 60.667 1.722 2.401 0.345 3.858 H28 JPC 45 # 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 JPC N1 C2 SING N N 1 JPC N1 C5 SING N N 2 JPC N1 C15 SING N N 3 JPC C2 C3 SING N N 4 JPC C2 C4 SING N N 5 JPC C2 H2 SING N N 6 JPC C3 H31 SING N N 7 JPC C3 H32 SING N N 8 JPC C3 H33 SING N N 9 JPC C4 H41 SING N N 10 JPC C4 H42 SING N N 11 JPC C4 H43 SING N N 12 JPC C5 O6 DOUB N N 13 JPC C5 C7 SING N N 14 JPC C7 C8 DOUB Y N 15 JPC C7 C12 SING Y N 16 JPC C8 C9 SING Y N 17 JPC C8 H8 SING N N 18 JPC C9 C10 DOUB Y N 19 JPC C9 H9 SING N N 20 JPC C10 C11 SING Y N 21 JPC C10 CL13 SING N N 22 JPC C11 C12 DOUB Y N 23 JPC C11 H11 SING N N 24 JPC C12 CL14 SING N N 25 JPC C15 C16 DOUB Y N 26 JPC C15 C19 SING Y N 27 JPC C16 S17 SING Y N 28 JPC C16 C20 SING N N 29 JPC S17 C18 SING Y N 30 JPC C18 C19 DOUB Y N 31 JPC C18 C23 SING Y N 32 JPC C19 H19 SING N N 33 JPC C20 O21 SING N N 34 JPC C20 O22 DOUB N N 35 JPC O21 H21 SING N N 36 JPC C23 C24 DOUB Y N 37 JPC C23 C28 SING Y N 38 JPC C24 C25 SING Y N 39 JPC C24 H24 SING N N 40 JPC C25 C26 DOUB Y N 41 JPC C25 H25 SING N N 42 JPC C26 C27 SING Y N 43 JPC C26 H26 SING N N 44 JPC C27 C28 DOUB Y N 45 JPC C27 H27 SING N N 46 JPC C28 H28 SING N N 47 # 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 JPC SMILES ACDLabs 10.04 "O=C(O)c2sc(cc2N(C(=O)c1ccc(Cl)cc1Cl)C(C)C)c3ccccc3" JPC SMILES_CANONICAL CACTVS 3.341 "CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=O)c3ccccc3" JPC SMILES CACTVS 3.341 "CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=O)c3ccccc3" JPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)N(c1cc(sc1C(=O)O)c2ccccc2)C(=O)c3ccc(cc3Cl)Cl" JPC SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)N(c1cc(sc1C(=O)O)c2ccccc2)C(=O)c3ccc(cc3Cl)Cl" JPC InChI InChI 1.03 "InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)" JPC InChIKey InChI 1.03 UKNZREOUDLFUFF-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 JPC "SYSTEMATIC NAME" ACDLabs 10.04 "3-{[(2,4-dichlorophenyl)carbonyl](1-methylethyl)amino}-5-phenylthiophene-2-carboxylic acid" JPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(2,4-dichlorophenyl)carbonyl-propan-2-yl-amino]-5-phenyl-thiophene-2-carboxylic 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 JPC "Create component" 2005-03-02 RCSB JPC "Modify aromatic_flag" 2011-06-04 RCSB JPC "Modify descriptor" 2011-06-04 RCSB #