data_GZV # _chem_comp.id GZV _chem_comp.name "(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 F2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-08 _chem_comp.pdbx_modified_date 2018-08-31 _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 242.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZV _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 6DNP _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 GZV C10 C1 C 0 1 N N N 35.992 80.190 63.939 -1.323 -0.038 0.258 C10 GZV 1 GZV C13 C2 C 0 1 N N N 38.161 81.089 64.670 -3.697 0.360 0.740 C13 GZV 2 GZV C01 C3 C 0 1 N N N 31.112 77.123 61.664 3.958 2.197 0.218 C01 GZV 3 GZV C02 C4 C 0 1 Y N N 32.416 77.125 62.427 3.189 0.901 0.228 C02 GZV 4 GZV C03 C5 C 0 1 Y N N 32.752 76.065 63.252 3.797 -0.259 0.676 C03 GZV 5 GZV C04 C6 C 0 1 Y N N 33.954 76.078 63.941 3.101 -1.454 0.690 C04 GZV 6 GZV C05 C7 C 0 1 Y N N 34.813 77.162 63.812 1.789 -1.499 0.255 C05 GZV 7 GZV C07 C8 C 0 1 Y N N 34.478 78.237 62.995 1.166 -0.331 -0.200 C07 GZV 8 GZV C08 C9 C 0 1 N N N 35.410 79.419 62.799 -0.233 -0.370 -0.666 C08 GZV 9 GZV C11 C10 C 0 1 N N N 36.969 81.111 63.757 -2.596 0.031 -0.194 C11 GZV 10 GZV C16 C11 C 0 1 Y N N 33.274 78.211 62.303 1.877 0.875 -0.205 C16 GZV 11 GZV F06 F1 F 0 1 N N N 35.973 77.167 64.482 1.111 -2.668 0.269 F06 GZV 12 GZV F17 F2 F 0 1 N N N 32.948 79.239 61.517 1.284 2.009 -0.637 F17 GZV 13 GZV O09 O1 O 0 1 N N N 35.719 79.744 61.632 -0.483 -0.677 -1.816 O09 GZV 14 GZV O12 O2 O 0 1 N N N 37.090 81.854 62.576 -2.864 -0.202 -1.500 O12 GZV 15 GZV O14 O3 O 0 1 N N N 39.312 81.236 64.176 -3.457 0.569 1.912 O14 GZV 16 GZV O15 O4 O 0 1 N N N 37.989 80.934 65.926 -4.965 0.428 0.289 O15 GZV 17 GZV H1 H1 H 0 1 N N N 35.623 80.008 64.938 -1.110 0.148 1.301 H1 GZV 18 GZV H3 H3 H 0 1 N N N 31.263 76.656 60.680 4.467 2.309 -0.740 H3 GZV 19 GZV H4 H4 H 0 1 N N N 30.358 76.554 62.228 3.270 3.029 0.363 H4 GZV 20 GZV H5 H5 H 0 1 N N N 30.765 78.158 61.529 4.694 2.189 1.022 H5 GZV 21 GZV H6 H6 H 0 1 N N N 32.077 75.228 63.358 4.821 -0.230 1.017 H6 GZV 22 GZV H7 H7 H 0 1 N N N 34.222 75.247 64.577 3.583 -2.354 1.041 H7 GZV 23 GZV H9 H9 H 0 1 N N N 36.667 81.389 61.864 -3.801 -0.130 -1.729 H9 GZV 24 GZV H10 H10 H 0 1 N N N 38.831 80.951 66.366 -5.650 0.647 0.936 H10 GZV 25 # 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 GZV F17 C16 SING N N 1 GZV O09 C08 DOUB N N 2 GZV C01 C02 SING N N 3 GZV C16 C02 DOUB Y N 4 GZV C16 C07 SING Y N 5 GZV C02 C03 SING Y N 6 GZV O12 C11 SING N N 7 GZV C08 C07 SING N N 8 GZV C08 C10 SING N N 9 GZV C07 C05 DOUB Y N 10 GZV C03 C04 DOUB Y N 11 GZV C11 C10 DOUB N Z 12 GZV C11 C13 SING N N 13 GZV C05 C04 SING Y N 14 GZV C05 F06 SING N N 15 GZV O14 C13 DOUB N N 16 GZV C13 O15 SING N N 17 GZV C10 H1 SING N N 18 GZV C01 H3 SING N N 19 GZV C01 H4 SING N N 20 GZV C01 H5 SING N N 21 GZV C03 H6 SING N N 22 GZV C04 H7 SING N N 23 GZV O12 H9 SING N N 24 GZV O15 H10 SING N N 25 # 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 GZV SMILES ACDLabs 12.01 "C(/C(c1c(ccc(C)c1F)F)=O)=C(\C(O)=O)O" GZV InChI InChI 1.03 "InChI=1S/C11H8F2O4/c1-5-2-3-6(12)9(10(5)13)7(14)4-8(15)11(16)17/h2-4,15H,1H3,(H,16,17)/b8-4-" GZV InChIKey InChI 1.03 KQRLRRKIOCIEAP-YWEYNIOJSA-N GZV SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(F)c(c1F)C(=O)/C=C(O)/C(O)=O" GZV SMILES CACTVS 3.385 "Cc1ccc(F)c(c1F)C(=O)C=C(O)C(O)=O" GZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1F)C(=O)C=C(C(=O)O)O)F" GZV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1F)C(=O)C=C(C(=O)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 GZV "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid" GZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2,6-bis(fluoranyl)-3-methyl-phenyl]-2-oxidanyl-4-oxidanylidene-but-2-enoic 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 GZV "Create component" 2018-06-08 RCSB GZV "Initial release" 2018-09-05 RCSB #