data_J8V # _chem_comp.id J8V _chem_comp.name "3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H13 F3 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 418.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J8V _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 6M92 _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 J8V C14 C1 C 0 1 N N N -2.480 38.328 -11.826 1.675 -0.274 0.656 C14 J8V 1 J8V C13 C2 C 0 1 N N N -2.150 38.380 -13.172 0.552 0.557 0.526 C13 J8V 2 J8V C01 C3 C 0 1 Y N N -2.451 39.579 -18.062 -4.173 0.735 -0.267 C01 J8V 3 J8V C02 C4 C 0 1 Y N N -2.995 39.815 -19.322 -5.451 0.179 -0.194 C02 J8V 4 J8V C03 C5 C 0 1 Y N N -4.368 39.649 -19.469 -5.698 -0.877 0.686 C03 J8V 5 J8V C04 C6 C 0 1 Y N N -5.148 39.257 -18.371 -4.681 -1.366 1.480 C04 J8V 6 J8V C05 C7 C 0 1 Y N N -4.576 39.025 -17.113 -3.416 -0.814 1.408 C05 J8V 7 J8V C06 C8 C 0 1 Y N N -3.190 39.196 -16.931 -3.159 0.237 0.535 C06 J8V 8 J8V C08 C9 C 0 1 N N N -3.040 38.639 -14.380 -0.799 0.028 0.748 C08 J8V 9 J8V C09 C10 C 0 1 N N N -2.112 40.245 -20.519 -6.538 0.705 -1.045 C09 J8V 10 J8V C15 C11 C 0 1 N N N -1.488 38.041 -10.832 2.950 0.274 0.441 C15 J8V 11 J8V C16 C12 C 0 1 N N N -0.191 37.810 -11.176 3.078 1.579 0.110 C16 J8V 12 J8V C18 C13 C 0 1 N N N -0.728 38.108 -13.533 0.747 1.915 0.178 C18 J8V 13 J8V C20 C14 C 0 1 N N N 0.906 37.487 -10.124 4.453 2.152 -0.118 C20 J8V 14 J8V C25 C15 C 0 1 Y N N -3.906 39.111 -10.084 2.106 -2.507 0.179 C25 J8V 15 J8V C26 C16 C 0 1 Y N N -3.521 40.431 -9.837 2.095 -3.846 0.543 C26 J8V 16 J8V C27 C17 C 0 1 Y N N -3.656 40.969 -8.559 2.674 -4.790 -0.283 C27 J8V 17 J8V C28 C18 C 0 1 Y N N -4.176 40.211 -7.515 3.263 -4.401 -1.472 C28 J8V 18 J8V C29 C19 C 0 1 Y N N -4.559 38.895 -7.766 3.276 -3.068 -1.837 C29 J8V 19 J8V C30 C20 C 0 1 Y N N -4.430 38.340 -9.042 2.698 -2.120 -1.015 C30 J8V 20 J8V F21 F1 F 0 1 N N N 2.092 37.992 -10.430 4.543 2.644 -1.424 F21 J8V 21 J8V F22 F2 F 0 1 N N N 0.606 37.927 -8.904 4.681 3.192 0.789 F22 J8V 22 J8V F23 F3 F 0 1 N N N 1.085 36.187 -10.025 5.412 1.150 0.070 F23 J8V 23 J8V N07 N1 N 0 1 N N N -2.501 38.953 -15.646 -1.875 0.788 0.462 N07 J8V 24 J8V N17 N2 N 0 1 N N N 0.167 37.838 -12.478 1.993 2.384 -0.022 N17 J8V 25 J8V O10 O1 O 0 1 N N N -1.714 41.438 -20.602 -7.771 0.166 -0.973 O10 J8V 26 J8V O11 O2 O 0 1 N N N -1.799 39.360 -21.386 -6.321 1.623 -1.810 O11 J8V 27 J8V O12 O3 O 0 1 N N N -4.235 38.514 -14.184 -0.947 -1.095 1.191 O12 J8V 28 J8V O19 O4 O 0 1 N N N -0.225 38.094 -14.618 -0.212 2.659 0.058 O19 J8V 29 J8V O24 O5 O 0 1 N N N -3.773 38.559 -11.372 1.533 -1.577 0.987 O24 J8V 30 J8V H2 H2 H 0 1 N N N -1.384 39.699 -17.946 -3.975 1.549 -0.949 H2 J8V 31 J8V H3 H3 H 0 1 N N N -4.833 39.822 -20.428 -6.686 -1.310 0.745 H3 J8V 32 J8V H4 H4 H 0 1 N N N -6.213 39.131 -18.498 -4.874 -2.182 2.160 H4 J8V 33 J8V H5 H5 H 0 1 N N N -5.197 38.716 -16.285 -2.624 -1.201 2.032 H5 J8V 34 J8V H6 H6 H 0 1 N N N -1.775 38.007 -9.791 3.828 -0.346 0.540 H6 J8V 35 J8V H7 H7 H 0 1 N N N -3.119 41.035 -10.637 1.635 -4.149 1.472 H7 J8V 36 J8V H8 H8 H 0 1 N N N -3.353 41.989 -8.376 2.665 -5.832 -0.000 H8 J8V 37 J8V H9 H9 H 0 1 N N N -4.281 40.635 -6.527 3.716 -5.141 -2.116 H9 J8V 38 J8V H10 H10 H 0 1 N N N -4.961 38.295 -6.963 3.737 -2.767 -2.766 H10 J8V 39 J8V H11 H11 H 0 1 N N N -4.734 37.319 -9.223 2.708 -1.078 -1.301 H11 J8V 40 J8V H12 H12 H 0 1 N N N -1.504 39.021 -15.679 -1.759 1.716 0.205 H12 J8V 41 J8V H13 H13 H 0 1 N N N -1.176 41.540 -21.378 -8.449 0.543 -1.549 H13 J8V 42 J8V H1 H1 H 0 1 N N N 1.123 37.656 -12.707 2.118 3.316 -0.261 H1 J8V 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 J8V O11 C09 DOUB N N 1 J8V O10 C09 SING N N 2 J8V C09 C02 SING N N 3 J8V C03 C02 DOUB Y N 4 J8V C03 C04 SING Y N 5 J8V C02 C01 SING Y N 6 J8V C04 C05 DOUB Y N 7 J8V C01 C06 DOUB Y N 8 J8V C05 C06 SING Y N 9 J8V C06 N07 SING N N 10 J8V N07 C08 SING N N 11 J8V O19 C18 DOUB N N 12 J8V C08 O12 DOUB N N 13 J8V C08 C13 SING N N 14 J8V C18 C13 SING N N 15 J8V C18 N17 SING N N 16 J8V C13 C14 DOUB N N 17 J8V N17 C16 SING N N 18 J8V C14 O24 SING N N 19 J8V C14 C15 SING N N 20 J8V O24 C25 SING N N 21 J8V C16 C15 DOUB N N 22 J8V C16 C20 SING N N 23 J8V F21 C20 SING N N 24 J8V C20 F23 SING N N 25 J8V C20 F22 SING N N 26 J8V C25 C26 DOUB Y N 27 J8V C25 C30 SING Y N 28 J8V C26 C27 SING Y N 29 J8V C30 C29 DOUB Y N 30 J8V C27 C28 DOUB Y N 31 J8V C29 C28 SING Y N 32 J8V C01 H2 SING N N 33 J8V C03 H3 SING N N 34 J8V C04 H4 SING N N 35 J8V C05 H5 SING N N 36 J8V C15 H6 SING N N 37 J8V C26 H7 SING N N 38 J8V C27 H8 SING N N 39 J8V C28 H9 SING N N 40 J8V C29 H10 SING N N 41 J8V C30 H11 SING N N 42 J8V N07 H12 SING N N 43 J8V O10 H13 SING N N 44 J8V N17 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 J8V SMILES ACDLabs 12.01 "C=2(Oc1ccccc1)C=C(C(F)(F)F)NC(C=2C(=O)Nc3cc(ccc3)C(O)=O)=O" J8V InChI InChI 1.03 "InChI=1S/C20H13F3N2O5/c21-20(22,23)15-10-14(30-13-7-2-1-3-8-13)16(18(27)25-15)17(26)24-12-6-4-5-11(9-12)19(28)29/h1-10H,(H,24,26)(H,25,27)(H,28,29)" J8V InChIKey InChI 1.03 QMARDTCIJVODCK-UHFFFAOYSA-N J8V SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1" J8V SMILES CACTVS 3.385 "OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1" J8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)O" J8V SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)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 J8V "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid" J8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[2-oxidanylidene-4-phenoxy-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 J8V "Create component" 2018-08-23 RCSB J8V "Modify value order" 2018-08-27 RCSB J8V "Initial release" 2019-04-03 RCSB ##