data_KKV # _chem_comp.id KKV _chem_comp.name "4-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 F N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-02 _chem_comp.pdbx_modified_date 2019-04-26 _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 325.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKV _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 6NEL _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 KKV O01 O1 O 0 1 N N N 9.028 20.022 -8.438 5.212 -0.407 -0.015 O01 KKV 1 KKV C02 C1 C 0 1 N N N 9.587 20.844 -9.179 4.004 -0.577 -0.001 C02 KKV 2 KKV C03 C2 C 0 1 N N N 9.993 22.188 -8.812 3.482 -1.886 0.064 C03 KKV 3 KKV O04 O2 O 0 1 N N N 9.707 22.531 -7.543 4.323 -2.954 0.112 O04 KKV 4 KKV C05 C3 C 0 1 N N N 10.592 22.990 -9.713 2.131 -2.077 0.080 C05 KKV 5 KKV C06 C4 C 0 1 N N N 10.869 22.570 -11.059 1.276 -0.957 0.030 C06 KKV 6 KKV C07 C5 C 0 1 Y N N 11.549 23.522 -11.965 -0.192 -1.139 0.047 C07 KKV 7 KKV C08 C6 C 0 1 Y N N 12.836 23.320 -12.454 -0.832 -1.753 -1.033 C08 KKV 8 KKV C09 C7 C 0 1 Y N N 13.454 24.275 -13.266 -2.187 -1.921 -1.019 C09 KKV 9 KKV C10 C8 C 0 1 Y N N 12.828 25.473 -13.614 -2.935 -1.479 0.077 C10 KKV 10 KKV C11 C9 C 0 1 N N N 13.526 26.563 -14.525 -4.398 -1.661 0.094 C11 KKV 11 KKV O12 O3 O 0 1 N N N 12.791 27.391 -15.077 -4.955 -2.194 -0.845 O12 KKV 12 KKV O13 O4 O 0 1 N N N 14.761 26.523 -14.597 -5.118 -1.234 1.150 O13 KKV 13 KKV C14 C10 C 0 1 Y N N 11.549 25.672 -13.101 -2.294 -0.864 1.158 C14 KKV 14 KKV C15 C11 C 0 1 Y N N 10.922 24.729 -12.289 -0.938 -0.701 1.144 C15 KKV 15 KKV C16 C12 C 0 1 N N N 10.500 21.284 -11.454 1.823 0.320 -0.034 C16 KKV 16 KKV C17 C13 C 0 1 Y N N 10.714 20.681 -12.787 0.937 1.497 -0.086 C17 KKV 17 KKV C18 C14 C 0 1 Y N N 10.307 21.320 -13.973 1.155 2.578 0.774 C18 KKV 18 KKV C19 C15 C 0 1 Y N N 10.517 20.722 -15.213 0.324 3.676 0.721 C19 KKV 19 KKV C20 C16 C 0 1 Y N N 11.123 19.471 -15.219 -0.727 3.710 -0.182 C20 KKV 20 KKV F21 F1 F 0 1 N N N 11.329 18.866 -16.418 -1.539 4.789 -0.230 F21 KKV 21 KKV C22 C17 C 0 1 Y N N 11.529 18.797 -14.082 -0.949 2.642 -1.038 C22 KKV 22 KKV C23 C18 C 0 1 Y N N 11.305 19.426 -12.866 -0.120 1.541 -0.998 C23 KKV 23 KKV N24 N1 N 0 1 N N N 9.877 20.465 -10.497 3.180 0.486 -0.043 N24 KKV 24 KKV H041 H1 H 0 0 N N N 9.280 21.803 -7.106 5.261 -2.717 0.096 H041 KKV 25 KKV H051 H2 H 0 0 N N N 10.875 23.988 -9.412 1.721 -3.075 0.129 H051 KKV 26 KKV H081 H3 H 0 0 N N N 13.365 22.412 -12.203 -0.254 -2.094 -1.879 H081 KKV 27 KKV H091 H4 H 0 0 N N N 14.449 24.079 -13.637 -2.682 -2.395 -1.854 H091 KKV 28 KKV H1 H5 H 0 1 N N N 15.070 27.233 -15.148 -6.074 -1.375 1.115 H1 KKV 29 KKV H141 H6 H 0 0 N N N 11.026 26.586 -13.340 -2.871 -0.523 2.005 H141 KKV 30 KKV H151 H7 H 0 0 N N N 9.934 24.934 -11.903 -0.443 -0.227 1.979 H151 KKV 31 KKV H181 H8 H 0 0 N N N 9.826 22.286 -13.921 1.973 2.552 1.479 H181 KKV 32 KKV H191 H9 H 0 0 N N N 10.222 21.209 -16.131 0.491 4.511 1.385 H191 KKV 33 KKV H221 H10 H 0 0 N N N 11.999 17.826 -14.138 -1.769 2.674 -1.739 H221 KKV 34 KKV H231 H11 H 0 0 N N N 11.598 18.926 -11.955 -0.294 0.709 -1.665 H231 KKV 35 KKV H241 H12 H 0 0 N N N 9.621 19.540 -10.778 3.553 1.381 -0.088 H241 KKV 36 # # 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 KKV F21 C20 SING N N 1 KKV C20 C19 DOUB Y N 2 KKV C20 C22 SING Y N 3 KKV C19 C18 SING Y N 4 KKV O12 C11 DOUB N N 5 KKV O13 C11 SING N N 6 KKV C11 C10 SING N N 7 KKV C22 C23 DOUB Y N 8 KKV C18 C17 DOUB Y N 9 KKV C10 C09 DOUB Y N 10 KKV C10 C14 SING Y N 11 KKV C09 C08 SING Y N 12 KKV C14 C15 DOUB Y N 13 KKV C23 C17 SING Y N 14 KKV C17 C16 SING N N 15 KKV C08 C07 DOUB Y N 16 KKV C15 C07 SING Y N 17 KKV C07 C06 SING N N 18 KKV C16 C06 DOUB N N 19 KKV C16 N24 SING N N 20 KKV C06 C05 SING N N 21 KKV N24 C02 SING N N 22 KKV C05 C03 DOUB N N 23 KKV C02 C03 SING N N 24 KKV C02 O01 DOUB N N 25 KKV C03 O04 SING N N 26 KKV O04 H041 SING N N 27 KKV C05 H051 SING N N 28 KKV C08 H081 SING N N 29 KKV C09 H091 SING N N 30 KKV O13 H1 SING N N 31 KKV C14 H141 SING N N 32 KKV C15 H151 SING N N 33 KKV C18 H181 SING N N 34 KKV C19 H191 SING N N 35 KKV C22 H221 SING N N 36 KKV C23 H231 SING N N 37 KKV N24 H241 SING N N 38 # # 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 KKV SMILES ACDLabs 12.01 "O=C2C(O)=CC(c1ccc(cc1)C(=O)O)=C(N2)c3ccc(cc3)F" KKV InChI InChI 1.03 "InChI=1S/C18H12FNO4/c19-13-7-5-11(6-8-13)16-14(9-15(21)17(22)20-16)10-1-3-12(4-2-10)18(23)24/h1-9,21H,(H,20,22)(H,23,24)" KKV InChIKey InChI 1.03 ZTIFGKNOJZNMHX-UHFFFAOYSA-N KKV SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C(NC(=O)C(=C2)O)c3ccc(F)cc3" KKV SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C(NC(=O)C(=C2)O)c3ccc(F)cc3" KKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C(NC(=O)C(=C2)O)c3ccc(cc3)F)C(=O)O" KKV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C(NC(=O)C(=C2)O)c3ccc(cc3)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 KKV "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid" KKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(4-fluorophenyl)-5-oxidanyl-6-oxidanylidene-1~{H}-pyridin-3-yl]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 KKV "Create component" 2019-01-02 RCSB KKV "Initial release" 2019-05-01 RCSB ##