data_BVS # _chem_comp.id BVS _chem_comp.name "(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-28 _chem_comp.pdbx_modified_date 2018-08-24 _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 206.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVS _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 6ASU _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 BVS C10 C1 C 0 1 N N N 35.277 81.389 62.953 -1.200 -0.191 0.006 C10 BVS 1 BVS C13 C2 C 0 1 N N N 37.380 82.492 63.827 -3.582 -0.789 -0.001 C13 BVS 2 BVS C01 C3 C 0 1 N N N 30.564 76.829 61.650 5.371 -0.919 -0.001 C01 BVS 3 BVS C02 C4 C 0 1 Y N N 31.638 77.856 61.690 3.933 -0.469 -0.000 C02 BVS 4 BVS C03 C5 C 0 1 Y N N 32.704 77.717 62.604 3.635 0.883 -0.003 C03 BVS 5 BVS C04 C6 C 0 1 Y N N 33.703 78.694 62.656 2.321 1.302 -0.002 C04 BVS 6 BVS C05 C7 C 0 1 Y N N 33.665 79.827 61.801 1.290 0.359 0.001 C05 BVS 7 BVS C06 C8 C 0 1 Y N N 32.596 79.954 60.882 1.598 -1.003 0.004 C06 BVS 8 BVS C07 C9 C 0 1 Y N N 31.594 78.975 60.826 2.917 -1.408 -0.003 C07 BVS 9 BVS C08 C10 C 0 1 N N N 34.758 80.833 61.850 -0.121 0.801 0.003 C08 BVS 10 BVS C11 C11 C 0 1 N N N 36.193 82.538 62.886 -2.492 0.213 0.002 C11 BVS 11 BVS O09 O1 O 0 1 N N N 34.946 81.609 60.724 -0.386 1.989 0.001 O09 BVS 12 BVS O12 O2 O 0 1 N N N 36.317 83.251 61.874 -2.787 1.534 -0.000 O12 BVS 13 BVS O14 O3 O 0 1 N N N 37.075 82.160 65.120 -4.867 -0.386 -0.005 O14 BVS 14 BVS O15 O4 O 0 1 N N N 38.509 82.161 63.446 -3.317 -1.974 0.001 O15 BVS 15 BVS H1 H1 H 0 1 N N N 35.015 80.982 63.919 -0.964 -1.245 0.008 H1 BVS 16 BVS H2 H2 H 0 1 N N N 30.834 76.043 60.929 5.719 -1.026 1.026 H2 BVS 17 BVS H3 H3 H 0 1 N N N 30.444 76.385 62.649 5.451 -1.878 -0.513 H3 BVS 18 BVS H4 H4 H 0 1 N N N 29.618 77.299 61.342 5.983 -0.180 -0.517 H4 BVS 19 BVS H5 H5 H 0 1 N N N 32.748 76.860 63.260 4.432 1.611 -0.005 H5 BVS 20 BVS H6 H6 H 0 1 N N N 34.517 78.585 63.358 2.089 2.357 -0.003 H6 BVS 21 BVS H7 H7 H 0 1 N N N 32.552 80.808 60.222 0.806 -1.737 0.006 H7 BVS 22 BVS H8 H8 H 0 1 N N N 30.784 79.076 60.119 3.157 -2.461 -0.001 H8 BVS 23 BVS H10 H10 H 0 1 N N N 37.815 81.715 65.516 -5.544 -1.077 -0.007 H10 BVS 24 BVS H9 H9 H 0 1 N N N 35.847 82.856 61.149 -3.735 1.725 -0.003 H9 BVS 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 BVS O09 C08 DOUB N N 1 BVS C07 C06 DOUB Y N 2 BVS C07 C02 SING Y N 3 BVS C06 C05 SING Y N 4 BVS C01 C02 SING N N 5 BVS C02 C03 DOUB Y N 6 BVS C05 C08 SING N N 7 BVS C05 C04 DOUB Y N 8 BVS C08 C10 SING N N 9 BVS O12 C11 SING N N 10 BVS C03 C04 SING Y N 11 BVS C11 C10 DOUB N Z 12 BVS C11 C13 SING N N 13 BVS O15 C13 DOUB N N 14 BVS C13 O14 SING N N 15 BVS C10 H1 SING N N 16 BVS C01 H2 SING N N 17 BVS C01 H3 SING N N 18 BVS C01 H4 SING N N 19 BVS C03 H5 SING N N 20 BVS C04 H6 SING N N 21 BVS C06 H7 SING N N 22 BVS C07 H8 SING N N 23 BVS O14 H10 SING N N 24 BVS O12 H9 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 BVS SMILES ACDLabs 12.01 "C(/C(c1ccc(C)cc1)=O)=C(\C(O)=O)O" BVS InChI InChI 1.03 "InChI=1S/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/b10-6-" BVS InChIKey InChI 1.03 HTHFQYJFCHROLP-POHAHGRESA-N BVS SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)C(=O)/C=C(O)/C(O)=O" BVS SMILES CACTVS 3.385 "Cc1ccc(cc1)C(=O)C=C(O)C(O)=O" BVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C(=O)/C=C(/C(=O)O)\O" BVS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C(=O)C=C(C(=O)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 BVS "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid" BVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{Z})-4-(4-methylphenyl)-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 BVS "Create component" 2017-08-28 RCSB BVS "Initial release" 2018-08-29 RCSB #