data_5KY # _chem_comp.id 5KY _chem_comp.name "2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BF174 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 353.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KY _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 5E9Q _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 5KY C4 C1 C 0 1 Y N N 27.955 51.833 -5.643 4.455 -0.268 -0.211 C4 5KY 1 5KY C5 C2 C 0 1 N N N 28.841 51.803 -6.867 4.682 -1.678 -0.575 C5 5KY 2 5KY C6 C3 C 0 1 Y N N 26.645 51.296 -5.632 3.197 0.148 0.252 C6 5KY 3 5KY C3 C4 C 0 1 Y N N 28.470 52.362 -4.456 5.493 0.662 -0.319 C3 5KY 4 5KY C2 C5 C 0 1 Y N N 27.725 52.339 -3.289 5.276 1.977 0.028 C2 5KY 5 5KY C1 C6 C 0 1 Y N N 26.454 51.779 -3.251 4.032 2.385 0.485 C1 5KY 6 5KY C C7 C 0 1 N N N 25.668 51.718 -1.962 3.809 3.827 0.862 C 5KY 7 5KY O1 O1 O 0 1 N N N 28.404 51.165 -7.910 3.807 -2.501 -0.391 O1 5KY 8 5KY O2 O2 O 0 1 N N N 23.808 51.074 -6.422 0.666 0.737 -0.308 O2 5KY 9 5KY F2 F1 F 0 1 N N N 18.660 49.514 -10.575 -5.545 1.433 -1.420 F2 5KY 10 5KY C12 C8 C 0 1 N N N 19.576 50.173 -11.277 -5.491 0.513 -0.367 C12 5KY 11 5KY F F2 F 0 1 N N N 19.003 51.341 -11.443 -5.939 1.124 0.809 F 5KY 12 5KY F1 F3 F 0 1 N N N 19.659 49.582 -12.468 -6.306 -0.584 -0.663 F1 5KY 13 5KY C11 C9 C 0 1 Y N N 20.901 50.278 -10.585 -4.070 0.047 -0.180 C11 5KY 14 5KY C10 C10 C 0 1 Y N N 21.051 51.107 -9.483 -3.070 0.538 -0.999 C10 5KY 15 5KY C9 C11 C 0 1 Y N N 22.244 51.156 -8.782 -1.765 0.114 -0.834 C9 5KY 16 5KY C13 C12 C 0 1 Y N N 21.974 49.493 -11.004 -3.769 -0.866 0.813 C13 5KY 17 5KY C14 C13 C 0 1 Y N N 23.189 49.518 -10.301 -2.462 -1.297 0.987 C14 5KY 18 5KY N2 N1 N 0 1 N N N 24.233 48.703 -10.686 -2.155 -2.221 1.991 N2 5KY 19 5KY C8 C14 C 0 1 Y N N 23.317 50.354 -9.175 -1.454 -0.806 0.156 C8 5KY 20 5KY N1 N2 N 0 1 N N N 24.544 50.356 -8.469 -0.131 -1.237 0.326 N1 5KY 21 5KY C7 C15 C 0 1 N N N 24.733 50.781 -7.178 0.889 -0.382 0.112 C7 5KY 22 5KY N N3 N 0 1 N N N 26.062 50.845 -6.841 2.155 -0.768 0.365 N 5KY 23 5KY O O3 O 0 1 N N N 29.944 52.350 -6.862 5.859 -2.054 -1.112 O 5KY 24 5KY C15 C16 C 0 1 Y N N 25.930 51.264 -4.430 2.998 1.479 0.597 C15 5KY 25 5KY H1 H1 H 0 1 N N N 29.460 52.793 -4.449 6.464 0.350 -0.674 H1 5KY 26 5KY H2 H2 H 0 1 N N N 28.141 52.766 -2.388 6.079 2.695 -0.056 H2 5KY 27 5KY H3 H3 H 0 1 N N N 25.896 50.779 -1.437 3.468 4.382 -0.013 H3 5KY 28 5KY H4 H4 H 0 1 N N N 25.943 52.571 -1.324 3.053 3.885 1.645 H4 5KY 29 5KY H5 H5 H 0 1 N N N 24.592 51.761 -2.186 4.742 4.257 1.224 H5 5KY 30 5KY H6 H6 H 0 1 N N N 20.223 51.725 -9.167 -3.310 1.254 -1.771 H6 5KY 31 5KY H7 H7 H 0 1 N N N 22.344 51.814 -7.932 -0.986 0.500 -1.475 H7 5KY 32 5KY H8 H8 H 0 1 N N N 21.870 48.862 -11.874 -4.551 -1.244 1.454 H8 5KY 33 5KY H9 H9 H 0 1 N N N 25.013 48.851 -10.079 -2.857 -2.562 2.568 H9 5KY 34 5KY H10 H10 H 0 1 N N N 23.946 47.747 -10.633 -1.240 -2.521 2.111 H10 5KY 35 5KY H11 H11 H 0 1 N N N 25.348 50.016 -8.957 0.050 -2.150 0.597 H11 5KY 36 5KY H12 H12 H 0 1 N N N 26.703 50.532 -7.542 2.341 -1.684 0.625 H12 5KY 37 5KY H13 H13 H 0 1 N N N 30.367 52.219 -7.703 5.962 -2.989 -1.334 H13 5KY 38 5KY H14 H14 H 0 1 N N N 24.943 50.827 -4.418 2.032 1.804 0.953 H14 5KY 39 # # 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 5KY F1 C12 SING N N 1 5KY F C12 SING N N 2 5KY C12 C11 SING N N 3 5KY C12 F2 SING N N 4 5KY C13 C11 DOUB Y N 5 5KY C13 C14 SING Y N 6 5KY N2 C14 SING N N 7 5KY C11 C10 SING Y N 8 5KY C14 C8 DOUB Y N 9 5KY C10 C9 DOUB Y N 10 5KY C8 C9 SING Y N 11 5KY C8 N1 SING N N 12 5KY N1 C7 SING N N 13 5KY O1 C5 DOUB N N 14 5KY C7 N SING N N 15 5KY C7 O2 DOUB N N 16 5KY C5 O SING N N 17 5KY C5 C4 SING N N 18 5KY N C6 SING N N 19 5KY C4 C6 DOUB Y N 20 5KY C4 C3 SING Y N 21 5KY C6 C15 SING Y N 22 5KY C3 C2 DOUB Y N 23 5KY C15 C1 DOUB Y N 24 5KY C2 C1 SING Y N 25 5KY C1 C SING N N 26 5KY C3 H1 SING N N 27 5KY C2 H2 SING N N 28 5KY C H3 SING N N 29 5KY C H4 SING N N 30 5KY C H5 SING N N 31 5KY C10 H6 SING N N 32 5KY C9 H7 SING N N 33 5KY C13 H8 SING N N 34 5KY N2 H9 SING N N 35 5KY N2 H10 SING N N 36 5KY N1 H11 SING N N 37 5KY N H12 SING N N 38 5KY O H13 SING N N 39 5KY C15 H14 SING N N 40 # # 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 5KY SMILES ACDLabs 12.01 "c1(c(cc(cc1)C)NC(=O)Nc2ccc(C(F)(F)F)cc2N)C(O)=O" 5KY InChI InChI 1.03 "InChI=1S/C16H14F3N3O3/c1-8-2-4-10(14(23)24)13(6-8)22-15(25)21-12-5-3-9(7-11(12)20)16(17,18)19/h2-7H,20H2,1H3,(H,23,24)(H2,21,22,25)" 5KY InChIKey InChI 1.03 MGEJAPSNKAYTQE-UHFFFAOYSA-N 5KY SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(cc2N)C(F)(F)F)c1" 5KY SMILES CACTVS 3.385 "Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(cc2N)C(F)(F)F)c1" 5KY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)C(F)(F)F)C(=O)O" 5KY SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)C(F)(F)F)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 5KY "SYSTEMATIC NAME" ACDLabs 12.01 "2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid" 5KY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[2-azanyl-4-(trifluoromethyl)phenyl]carbamoylamino]-4-methyl-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 5KY "Create component" 2015-10-15 EBI 5KY "Initial release" 2016-10-26 RCSB 5KY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5KY _pdbx_chem_comp_synonyms.name BF174 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##