data_J97 # _chem_comp.id J97 _chem_comp.name "3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H11 Cl2 F3 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-23 _chem_comp.pdbx_modified_date 2019-03-29 _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 503.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J97 _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 6M91 _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 J97 C14 C1 C 0 1 Y N N 8.831 -0.381 8.847 -2.666 -1.902 0.274 C14 J97 1 J97 C01 C2 C 0 1 N N N 8.832 -2.183 11.213 -1.005 0.225 0.327 C01 J97 2 J97 C02 C3 C 0 1 N N N 8.873 -2.599 12.560 0.228 0.799 -0.036 C02 J97 3 J97 C03 C4 C 0 1 N N N 9.052 -1.761 13.796 1.470 0.027 0.064 C03 J97 4 J97 C04 C5 C 0 1 N N N 8.718 -4.032 12.756 0.245 2.136 -0.498 C04 J97 5 J97 C07 C6 C 0 1 N N N 8.526 -4.434 10.484 -2.094 2.276 -0.234 C07 J97 6 J97 C08 C7 C 0 1 N N N 8.659 -3.089 10.153 -2.172 1.004 0.214 C08 J97 7 J97 C09 C8 C 0 1 N N N 8.330 -5.507 9.352 -3.353 3.096 -0.348 C09 J97 8 J97 C17 C9 C 0 1 Y N N 9.318 -1.592 16.384 3.822 -0.159 -0.236 C17 J97 9 J97 C18 C10 C 0 1 Y N N 8.692 -2.084 17.545 5.010 0.532 -0.050 C18 J97 10 J97 C19 C11 C 0 1 Y N N 8.807 -1.483 18.792 6.201 -0.172 0.123 C19 J97 11 J97 C20 C12 C 0 1 Y N N 9.584 -0.339 18.921 6.190 -1.569 0.107 C20 J97 12 J97 C21 C13 C 0 1 Y N N 10.226 0.175 17.791 5.003 -2.247 -0.079 C21 J97 13 J97 C22 C14 C 0 1 Y N N 10.106 -0.436 16.537 3.822 -1.548 -0.250 C22 J97 14 J97 C23 C15 C 0 1 N N N 8.099 -2.053 20.044 7.471 0.557 0.322 C23 J97 15 J97 C26 C16 C 0 1 Y N N 7.616 -0.184 8.205 -2.763 -2.578 -0.937 C26 J97 16 J97 C27 C17 C 0 1 Y N N 7.465 -0.115 6.822 -4.004 -2.941 -1.427 C27 J97 17 J97 C28 C18 C 0 1 Y N N 8.584 -0.260 6.009 -5.148 -2.630 -0.715 C28 J97 18 J97 C29 C19 C 0 1 Y N N 9.828 -0.470 6.596 -5.056 -1.957 0.490 C29 J97 19 J97 C30 C20 C 0 1 Y N N 9.915 -0.530 7.988 -3.818 -1.597 0.989 C30 J97 20 J97 F10 F1 F 0 1 N N N 9.460 -6.195 9.112 -3.532 3.492 -1.678 F10 J97 21 J97 F11 F2 F 0 1 N N N 7.412 -6.446 9.573 -4.448 2.329 0.062 F11 J97 22 J97 F12 F3 F 0 1 N N N 8.007 -4.976 8.164 -3.246 4.230 0.465 F12 J97 23 J97 N06 N1 N 0 1 N N N 8.543 -4.944 11.695 -0.904 2.831 -0.584 N06 J97 24 J97 N15 N2 N 0 1 N N N 9.149 -2.296 15.108 2.624 0.543 -0.404 N15 J97 25 J97 O05 O1 O 0 1 N N N 8.727 -4.573 13.875 1.300 2.658 -0.818 O05 J97 26 J97 O16 O2 O 0 1 N N N 9.128 -0.529 13.671 1.459 -1.081 0.569 O16 J97 27 J97 O24 O3 O 0 1 N N N 8.808 -2.642 20.894 8.621 -0.126 0.488 O24 J97 28 J97 O25 O4 O 0 1 N N N 6.857 -1.905 20.137 7.479 1.771 0.335 O25 J97 29 J97 S13 S1 S 0 1 N N N 8.991 -0.481 10.627 -1.087 -1.438 0.903 S13 J97 30 J97 CL1 CL1 CL 0 0 N N N 11.495 -0.796 8.621 -3.704 -0.752 2.502 CL1 J97 31 J97 CL2 CL2 CL 0 0 N N N 6.183 -0.002 9.136 -1.327 -2.968 -1.832 CL2 J97 32 J97 H2 H2 H 0 1 N N N 8.630 -2.756 9.126 -3.129 0.585 0.486 H2 J97 33 J97 H3 H3 H 0 1 N N N 8.090 -2.977 17.462 5.012 1.612 -0.039 H3 J97 34 J97 H4 H4 H 0 1 N N N 9.690 0.146 19.880 7.111 -2.118 0.240 H4 J97 35 J97 H5 H5 H 0 1 N N N 10.830 1.065 17.887 4.996 -3.327 -0.091 H5 J97 36 J97 H6 H6 H 0 1 N N N 10.620 -0.019 15.684 2.896 -2.085 -0.395 H6 J97 37 J97 H7 H7 H 0 1 N N N 6.491 0.049 6.386 -4.080 -3.466 -2.367 H7 J97 38 J97 H8 H8 H 0 1 N N N 8.489 -0.210 4.934 -6.116 -2.911 -1.102 H8 J97 39 J97 H9 H9 H 0 1 N N N 10.711 -0.585 5.985 -5.951 -1.717 1.043 H9 J97 40 J97 H10 H10 H 0 1 N N N 9.094 -3.293 15.171 2.623 1.400 -0.857 H10 J97 41 J97 H11 H11 H 0 1 N N N 8.259 -2.951 21.605 9.426 0.395 0.614 H11 J97 42 J97 H1 H1 H 0 1 N N N 8.438 -5.925 11.855 -0.882 3.747 -0.902 H1 J97 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 J97 C28 C29 DOUB Y N 1 J97 C28 C27 SING Y N 2 J97 C29 C30 SING Y N 3 J97 C27 C26 DOUB Y N 4 J97 C30 CL1 SING N N 5 J97 C30 C14 DOUB Y N 6 J97 F12 C09 SING N N 7 J97 C26 C14 SING Y N 8 J97 C26 CL2 SING N N 9 J97 C14 S13 SING N N 10 J97 F10 C09 SING N N 11 J97 C09 F11 SING N N 12 J97 C09 C07 SING N N 13 J97 C08 C07 DOUB N N 14 J97 C08 C01 SING N N 15 J97 C07 N06 SING N N 16 J97 S13 C01 SING N N 17 J97 C01 C02 DOUB N N 18 J97 N06 C04 SING N N 19 J97 C02 C04 SING N N 20 J97 C02 C03 SING N N 21 J97 C04 O05 DOUB N N 22 J97 O16 C03 DOUB N N 23 J97 C03 N15 SING N N 24 J97 N15 C17 SING N N 25 J97 C17 C22 DOUB Y N 26 J97 C17 C18 SING Y N 27 J97 C22 C21 SING Y N 28 J97 C18 C19 DOUB Y N 29 J97 C21 C20 DOUB Y N 30 J97 C19 C20 SING Y N 31 J97 C19 C23 SING N N 32 J97 C23 O25 DOUB N N 33 J97 C23 O24 SING N N 34 J97 C08 H2 SING N N 35 J97 C18 H3 SING N N 36 J97 C20 H4 SING N N 37 J97 C21 H5 SING N N 38 J97 C22 H6 SING N N 39 J97 C27 H7 SING N N 40 J97 C28 H8 SING N N 41 J97 C29 H9 SING N N 42 J97 N15 H10 SING N N 43 J97 O24 H11 SING N N 44 J97 N06 H1 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 J97 SMILES ACDLabs 12.01 "c3(SC1=C(C(=O)NC(=C1)C(F)(F)F)C(Nc2cccc(c2)C(=O)O)=O)c(Cl)cccc3Cl" J97 InChI InChI 1.03 "InChI=1S/C20H11Cl2F3N2O4S/c21-11-5-2-6-12(22)16(11)32-13-8-14(20(23,24)25)27-18(29)15(13)17(28)26-10-4-1-3-9(7-10)19(30)31/h1-8H,(H,26,28)(H,27,29)(H,30,31)" J97 InChIKey InChI 1.03 HFBGFWJURBVNFD-UHFFFAOYSA-N J97 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1" J97 SMILES CACTVS 3.385 "OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1" J97 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)C(=O)O" J97 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)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 J97 "SYSTEMATIC NAME" ACDLabs 12.01 "3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid" J97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[4-[2,6-bis(chloranyl)phenyl]sulfanyl-2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]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 J97 "Create component" 2018-08-23 RCSB J97 "Modify value order" 2018-08-27 RCSB J97 "Initial release" 2019-04-03 RCSB ##