data_J91 # _chem_comp.id J91 _chem_comp.name "2-(2-fluorophenoxy)-3-{[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 H12 F4 N2 O5" _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 436.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J91 _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 6M90 _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 J91 C14 C1 C 0 1 N N N 2.390 8.185 -21.042 5.061 -0.607 -0.836 C14 J91 1 J91 C11 C2 C 0 1 Y N N -0.639 5.192 -17.753 2.767 3.621 1.805 C11 J91 2 J91 C10 C3 C 0 1 Y N N 0.724 5.116 -18.040 2.968 2.334 2.268 C10 J91 3 J91 C12 C4 C 0 1 Y N N -1.254 6.434 -17.646 2.447 3.839 0.477 C12 J91 4 J91 C13 C5 C 0 1 Y N N -0.478 7.568 -17.830 2.333 2.769 -0.392 C13 J91 5 J91 C01 C6 C 0 1 Y N N 2.891 8.589 -18.523 2.640 -0.824 -0.283 C01 J91 6 J91 C02 C7 C 0 1 Y N N 3.347 8.347 -19.830 3.928 -1.376 -0.289 C02 J91 7 J91 C03 C8 C 0 1 Y N N 4.715 8.239 -20.046 4.133 -2.659 0.226 C03 J91 8 J91 C04 C9 C 0 1 Y N N 5.590 8.378 -18.963 3.073 -3.376 0.736 C04 J91 9 J91 C05 C10 C 0 1 Y N N 5.111 8.633 -17.672 1.799 -2.832 0.742 C05 J91 10 J91 C06 C11 C 0 1 Y N N 3.726 8.743 -17.419 1.579 -1.559 0.241 C06 J91 11 J91 C08 C12 C 0 1 Y N N 0.880 7.528 -18.112 2.541 1.475 0.071 C08 J91 12 J91 C09 C13 C 0 1 Y N N 1.497 6.267 -18.227 2.850 1.260 1.406 C09 J91 13 J91 C18 C14 C 0 1 N N N 3.767 9.273 -14.882 -0.786 -1.822 0.186 C18 J91 14 J91 C20 C15 C 0 1 N N N 2.862 9.549 -13.727 -2.136 -1.245 0.097 C20 J91 15 J91 C21 C16 C 0 1 N N N 1.420 9.715 -14.017 -2.315 0.154 -0.053 C21 J91 16 J91 C23 C17 C 0 1 N N N 0.970 10.081 -11.769 -4.648 -0.136 -0.072 C23 J91 17 J91 C24 C18 C 0 1 N N N 2.312 9.955 -11.387 -4.526 -1.481 0.066 C24 J91 18 J91 C25 C19 C 0 1 N N N 3.241 9.688 -12.414 -3.262 -2.064 0.154 C25 J91 19 J91 C27 C20 C 0 1 N N N -0.094 10.396 -10.707 -6.022 0.476 -0.163 C27 J91 20 J91 F28 F1 F 0 1 N N N -0.330 11.682 -10.516 -6.988 -0.533 -0.084 F28 J91 21 J91 F29 F2 F 0 1 N N N -1.319 9.903 -10.970 -6.202 1.378 0.891 F29 J91 22 J91 F30 F3 F 0 1 N N N 0.177 9.933 -9.487 -6.152 1.150 -1.382 F30 J91 23 J91 F31 F4 F 0 1 N N N -1.052 8.780 -17.725 2.020 2.981 -1.689 F31 J91 24 J91 N17 N1 N 0 1 N N N 3.189 9.009 -16.131 0.289 -1.013 0.257 N17 J91 25 J91 N22 N2 N 0 1 N N N 0.504 9.982 -12.981 -3.558 0.665 -0.132 N22 J91 26 J91 O07 O1 O 0 1 N N N 1.545 8.710 -18.282 2.429 0.421 -0.780 O07 J91 27 J91 O15 O2 O 0 1 N N N 2.274 7.043 -21.534 4.879 0.508 -1.282 O15 J91 28 J91 O16 O3 O 0 1 N N N 1.787 9.208 -21.441 6.299 -1.138 -0.835 O16 J91 29 J91 O19 O4 O 0 1 N N N 4.984 9.288 -14.735 -0.640 -3.030 0.196 O19 J91 30 J91 O26 O5 O 0 1 N N N 0.917 9.623 -15.149 -1.346 0.892 -0.109 O26 J91 31 J91 H1 H1 H 0 1 N N N -1.215 4.289 -17.614 2.856 4.457 2.482 H1 J91 32 J91 H2 H2 H 0 1 N N N 1.193 4.147 -18.120 3.218 2.168 3.306 H2 J91 33 J91 H3 H3 H 0 1 N N N -2.308 6.513 -17.425 2.286 4.844 0.119 H3 J91 34 J91 H4 H4 H 0 1 N N N 5.099 8.050 -21.038 5.124 -3.090 0.223 H4 J91 35 J91 H5 H5 H 0 1 N N N 6.654 8.287 -19.126 3.235 -4.367 1.132 H5 J91 36 J91 H6 H6 H 0 1 N N N 5.811 8.747 -16.858 0.974 -3.402 1.144 H6 J91 37 J91 H7 H7 H 0 1 N N N 2.550 6.190 -18.456 3.012 0.256 1.768 H7 J91 38 J91 H8 H8 H 0 1 N N N 2.620 10.057 -10.357 -5.410 -2.101 0.108 H8 J91 39 J91 H10 H10 H 0 1 N N N 4.286 9.589 -12.159 -3.158 -3.134 0.262 H10 J91 40 J91 H11 H11 H 0 1 N N N 2.189 9.008 -16.112 0.170 -0.052 0.319 H11 J91 41 J91 H12 H12 H 0 1 N N N 1.228 8.981 -22.175 7.010 -0.597 -1.204 H12 J91 42 J91 H9 H9 H 0 1 N N N -0.472 10.092 -13.170 -3.675 1.623 -0.235 H9 J91 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 J91 O15 C14 DOUB N N 1 J91 O16 C14 SING N N 2 J91 C14 C02 SING N N 3 J91 C03 C02 DOUB Y N 4 J91 C03 C04 SING Y N 5 J91 C02 C01 SING Y N 6 J91 C04 C05 DOUB Y N 7 J91 C01 O07 SING N N 8 J91 C01 C06 DOUB Y N 9 J91 O07 C08 SING N N 10 J91 C09 C08 DOUB Y N 11 J91 C09 C10 SING Y N 12 J91 C08 C13 SING Y N 13 J91 C10 C11 DOUB Y N 14 J91 C13 F31 SING N N 15 J91 C13 C12 DOUB Y N 16 J91 C11 C12 SING Y N 17 J91 C05 C06 SING Y N 18 J91 C06 N17 SING N N 19 J91 N17 C18 SING N N 20 J91 O26 C21 DOUB N N 21 J91 C18 O19 DOUB N N 22 J91 C18 C20 SING N N 23 J91 C21 C20 SING N N 24 J91 C21 N22 SING N N 25 J91 C20 C25 DOUB N N 26 J91 N22 C23 SING N N 27 J91 C25 C24 SING N N 28 J91 C23 C24 DOUB N N 29 J91 C23 C27 SING N N 30 J91 F29 C27 SING N N 31 J91 C27 F28 SING N N 32 J91 C27 F30 SING N N 33 J91 C11 H1 SING N N 34 J91 C10 H2 SING N N 35 J91 C12 H3 SING N N 36 J91 C03 H4 SING N N 37 J91 C04 H5 SING N N 38 J91 C05 H6 SING N N 39 J91 C09 H7 SING N N 40 J91 C24 H8 SING N N 41 J91 C25 H10 SING N N 42 J91 N17 H11 SING N N 43 J91 O16 H12 SING N N 44 J91 N22 H9 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 J91 SMILES ACDLabs 12.01 "C(c2c(Oc1c(cccc1)F)c(ccc2)NC(=O)C3=CC=C(C(F)(F)F)NC3=O)(=O)O" J91 InChI InChI 1.03 "InChI=1S/C20H12F4N2O5/c21-12-5-1-2-7-14(12)31-16-10(19(29)30)4-3-6-13(16)25-17(27)11-8-9-15(20(22,23)24)26-18(11)28/h1-9H,(H,25,27)(H,26,28)(H,29,30)" J91 InChIKey InChI 1.03 KMUJGCDCPZZCCV-UHFFFAOYSA-N J91 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F" J91 SMILES CACTVS 3.385 "OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F" J91 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)Oc2c(cccc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F" J91 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)Oc2c(cccc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F" # # 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 J91 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid" J91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-fluoranylphenoxy)-3-[[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 J91 "Create component" 2018-08-23 RCSB J91 "Modify value order" 2018-08-27 RCSB J91 "Initial release" 2019-04-03 RCSB ##