data_BQ4 # _chem_comp.id BQ4 _chem_comp.name "(2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3-hydroxy-phenyldiketoacid _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 208.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQ4 _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 6APZ _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 BQ4 C10 C1 C 0 1 Y N N 32.919 78.007 61.797 -1.443 -1.399 0.002 C10 BQ4 1 BQ4 C13 C2 C 0 1 Y N N 33.580 75.966 63.569 -3.704 0.214 0.014 C13 BQ4 2 BQ4 C15 C3 C 0 1 Y N N 34.423 77.086 63.448 -2.448 0.798 0.013 C15 BQ4 3 BQ4 C02 C4 C 0 1 N N N 37.863 80.813 64.473 3.669 -0.536 -0.006 C02 BQ4 4 BQ4 C04 C5 C 0 1 N N N 36.659 80.841 63.506 2.461 0.321 -0.000 C04 BQ4 5 BQ4 C06 C6 C 0 1 N N N 35.647 79.942 63.554 1.231 -0.242 0.000 C06 BQ4 6 BQ4 C07 C7 C 0 1 N N N 35.022 79.315 62.428 0.035 0.607 0.006 C07 BQ4 7 BQ4 C09 C8 C 0 1 Y N N 34.096 78.128 62.566 -1.309 -0.008 0.007 C09 BQ4 8 BQ4 C11 C9 C 0 1 Y N N 32.069 76.875 61.922 -2.699 -1.969 0.003 C11 BQ4 9 BQ4 C12 C10 C 0 1 Y N N 32.392 75.844 62.813 -3.827 -1.169 0.009 C12 BQ4 10 BQ4 O01 O1 O 0 1 N N N 38.969 81.029 63.943 3.554 -1.745 -0.010 O01 BQ4 11 BQ4 O03 O2 O 0 1 N N N 37.619 80.576 65.673 4.893 0.024 -0.007 O03 BQ4 12 BQ4 O05 O3 O 0 1 N N N 36.817 81.522 62.351 2.589 1.668 0.004 O05 BQ4 13 BQ4 O08 O4 O 0 1 N N N 35.253 79.699 61.267 0.150 1.819 0.010 O08 BQ4 14 BQ4 O14 O5 O 0 1 N N N 33.938 74.959 64.464 -4.816 0.995 0.020 O14 BQ4 15 BQ4 H1 H1 H 0 1 N N N 32.659 78.790 61.100 -0.565 -2.026 -0.007 H1 BQ4 16 BQ4 H2 H2 H 0 1 N N N 35.326 77.144 64.037 -2.351 1.873 0.016 H2 BQ4 17 BQ4 H4 H4 H 0 1 N N N 35.277 79.673 64.532 1.129 -1.317 -0.003 H4 BQ4 18 BQ4 H6 H6 H 0 1 N N N 31.170 76.810 61.327 -2.802 -3.045 -0.001 H6 BQ4 19 BQ4 H7 H7 H 0 1 N N N 31.752 74.981 62.919 -4.808 -1.622 0.010 H7 BQ4 20 BQ4 H8 H8 H 0 1 N N N 38.430 80.580 66.168 5.651 -0.576 -0.010 H8 BQ4 21 BQ4 H9 H9 H 0 1 N N N 36.328 81.091 61.659 3.505 1.977 0.004 H9 BQ4 22 BQ4 H10 H10 H 0 1 N N N 34.755 75.189 64.890 -5.140 1.225 -0.862 H10 BQ4 23 # # 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 BQ4 O08 C07 DOUB N N 1 BQ4 C10 C11 DOUB Y N 2 BQ4 C10 C09 SING Y N 3 BQ4 C11 C12 SING Y N 4 BQ4 O05 C04 SING N N 5 BQ4 C07 C09 SING N N 6 BQ4 C07 C06 SING N N 7 BQ4 C09 C15 DOUB Y N 8 BQ4 C12 C13 DOUB Y N 9 BQ4 C15 C13 SING Y N 10 BQ4 C04 C06 DOUB N Z 11 BQ4 C04 C02 SING N N 12 BQ4 C13 O14 SING N N 13 BQ4 O01 C02 DOUB N N 14 BQ4 C02 O03 SING N N 15 BQ4 C10 H1 SING N N 16 BQ4 C15 H2 SING N N 17 BQ4 C06 H4 SING N N 18 BQ4 C11 H6 SING N N 19 BQ4 C12 H7 SING N N 20 BQ4 O03 H8 SING N N 21 BQ4 O05 H9 SING N N 22 BQ4 O14 H10 SING N N 23 # # 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 BQ4 SMILES ACDLabs 12.01 "c1ccc(O)cc1C([C@H]=C(C(O)=O)O)=O" BQ4 InChI InChI 1.03 "InChI=1S/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11,13H,(H,14,15)/b9-5-" BQ4 InChIKey InChI 1.03 WWHSBYDKAHIVPP-UITAMQMPSA-N BQ4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C(O)=C\C(=O)c1cccc(O)c1" BQ4 SMILES CACTVS 3.385 "OC(=O)C(O)=CC(=O)c1cccc(O)c1" BQ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)C(=O)/C=C(/C(=O)O)\O" BQ4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)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 BQ4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid" BQ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{Z})-4-(3-hydroxyphenyl)-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 BQ4 "Create component" 2017-08-21 RCSB BQ4 "Initial release" 2018-08-22 RCSB BQ4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BQ4 _pdbx_chem_comp_synonyms.name 3-hydroxy-phenyldiketoacid _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##