data_EQA # _chem_comp.id EQA _chem_comp.name "(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 F O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-26 _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 210.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQA _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 6C8P _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 EQA C10 C1 C 0 1 Y N N 34.743 76.263 63.303 -1.595 1.526 0.002 C10 EQA 1 EQA C13 C2 C 0 1 Y N N 32.357 75.937 61.853 -3.875 -0.060 -0.007 C13 EQA 2 EQA C02 C3 C 0 1 N N N 38.033 80.153 63.929 3.506 0.603 -0.001 C02 EQA 3 EQA C04 C4 C 0 1 N N N 36.867 80.235 62.942 2.289 -0.241 0.000 C04 EQA 4 EQA C06 C5 C 0 1 N N N 35.653 79.343 63.154 1.065 0.338 0.001 C06 EQA 5 EQA C07 C6 C 0 1 N N N 35.195 78.513 62.202 -0.140 -0.497 0.002 C07 EQA 6 EQA C09 C7 C 0 1 Y N N 34.352 77.279 62.421 -1.476 0.134 0.002 C09 EQA 7 EQA C11 C8 C 0 1 Y N N 33.953 75.114 63.468 -2.844 2.108 0.003 C11 EQA 8 EQA C12 C9 C 0 1 Y N N 32.769 74.949 62.746 -3.981 1.318 -0.001 C12 EQA 9 EQA C14 C10 C 0 1 Y N N 33.153 77.096 61.691 -2.629 -0.660 0.004 C14 EQA 10 EQA F15 F1 F 0 1 N N N 32.748 78.008 60.847 -2.525 -2.007 -0.001 F15 EQA 11 EQA O01 O1 O 0 1 N N N 39.118 80.208 63.349 3.407 1.813 -0.001 O01 EQA 12 EQA O03 O2 O 0 1 N N N 37.783 80.015 65.171 4.724 0.027 -0.002 O03 EQA 13 EQA O05 O3 O 0 1 N N N 36.917 80.951 61.944 2.400 -1.589 0.001 O05 EQA 14 EQA O08 O4 O 0 1 N N N 35.610 78.649 60.881 -0.041 -1.710 0.002 O08 EQA 15 EQA H1 H1 H 0 1 N N N 35.662 76.365 63.862 -0.709 2.144 0.005 H1 EQA 16 EQA H2 H2 H 0 1 N N N 31.442 75.819 61.292 -4.766 -0.670 -0.009 H2 EQA 17 EQA H3 H3 H 0 1 N N N 35.141 79.378 64.104 0.977 1.414 0.000 H3 EQA 18 EQA H6 H6 H 0 1 N N N 34.265 74.348 64.162 -2.936 3.184 0.007 H6 EQA 19 EQA H7 H7 H 0 1 N N N 32.174 74.058 62.879 -4.957 1.781 -0.009 H7 EQA 20 EQA H8 H8 H 0 1 N N N 38.599 79.952 65.654 5.489 0.619 -0.002 H8 EQA 21 EQA H4 H4 H 0 1 N N N 37.821 81.183 61.765 3.312 -1.908 0.000 H4 EQA 22 # 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 EQA F15 C14 SING N N 1 EQA O08 C07 DOUB N N 2 EQA C14 C13 DOUB Y N 3 EQA C14 C09 SING Y N 4 EQA C13 C12 SING Y N 5 EQA O05 C04 SING N N 6 EQA C07 C09 SING N N 7 EQA C07 C06 SING N N 8 EQA C09 C10 DOUB Y N 9 EQA C12 C11 DOUB Y N 10 EQA C04 C06 DOUB N Z 11 EQA C04 C02 SING N N 12 EQA C10 C11 SING Y N 13 EQA O01 C02 DOUB N N 14 EQA C02 O03 SING N N 15 EQA C10 H1 SING N N 16 EQA C13 H2 SING N N 17 EQA C06 H3 SING N N 18 EQA C11 H6 SING N N 19 EQA C12 H7 SING N N 20 EQA O03 H8 SING N N 21 EQA O05 H4 SING N N 22 # 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 EQA SMILES ACDLabs 12.01 "c1cccc(c1C([C@H]=C(C(O)=O)O)=O)F" EQA InChI InChI 1.03 "InChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,13H,(H,14,15)/b9-5-" EQA InChIKey InChI 1.03 SLIWWQKPQONUEG-UITAMQMPSA-N EQA SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C(O)=C\C(=O)c1ccccc1F" EQA SMILES CACTVS 3.385 "OC(=O)C(O)=CC(=O)c1ccccc1F" EQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)C=C(C(=O)O)O)F" EQA SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)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 EQA "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid" EQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-fluorophenyl)-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 EQA "Create component" 2018-01-26 RCSB EQA "Initial release" 2018-09-05 RCSB #