data_ENG # _chem_comp.id ENG _chem_comp.name "(2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Br O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-23 _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 287.064 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ENG _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 6C6O _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 ENG C10 C1 C 0 1 Y N N 35.031 77.402 64.235 -0.579 2.057 0.065 C10 ENG 1 ENG C15 C2 C 0 1 Y N N 33.288 77.971 62.741 -1.815 -0.023 0.009 C15 ENG 2 ENG C02 C3 C 0 1 N N N 37.575 81.097 64.968 4.402 0.669 -0.039 C02 ENG 3 ENG C04 C4 C 0 1 N N N 36.371 81.403 64.026 3.116 -0.062 0.035 C04 ENG 4 ENG C06 C5 C 0 1 N N N 35.316 80.578 64.001 1.953 0.623 0.126 C06 ENG 5 ENG C07 C6 C 0 1 N N N 35.228 79.577 63.017 0.674 -0.095 0.082 C07 ENG 6 ENG C09 C7 C 0 1 Y N N 34.491 78.316 63.332 -0.594 0.659 0.052 C09 ENG 7 ENG C11 C8 C 0 1 Y N N 34.387 76.206 64.526 -1.765 2.757 0.037 C11 ENG 8 ENG C12 C9 C 0 1 Y N N 33.167 75.917 63.911 -2.976 2.075 -0.011 C12 ENG 9 ENG C14 C10 C 0 1 Y N N 32.598 76.799 63.002 -2.996 0.685 -0.031 C14 ENG 10 ENG O01 O1 O 0 1 N N N 37.316 81.244 66.168 5.560 -0.013 -0.130 O01 ENG 11 ENG O03 O2 O 0 1 N N N 38.646 80.710 64.460 4.412 1.883 -0.017 O03 ENG 12 ENG O05 O3 O 0 1 N N N 36.567 82.173 62.920 3.105 -1.415 0.011 O05 ENG 13 ENG O08 O4 O 0 1 N N N 35.779 79.678 61.929 0.659 -1.311 0.069 O08 ENG 14 ENG O13 O5 O 0 1 N N N 32.524 74.760 64.190 -4.142 2.769 -0.039 O13 ENG 15 ENG BR16 BR1 BR 0 0 N N N 32.462 79.188 61.477 -1.844 -1.914 -0.018 BR16 ENG 16 ENG H1 H1 H 0 1 N N N 35.970 77.628 64.719 0.361 2.588 0.103 H1 ENG 17 ENG H3 H3 H 0 1 N N N 34.532 80.682 64.737 1.966 1.698 0.232 H3 ENG 18 ENG H5 H5 H 0 1 N N N 34.826 75.506 65.222 -1.754 3.836 0.052 H5 ENG 19 ENG H6 H6 H 0 1 N N N 31.657 76.580 62.519 -3.939 0.160 -0.064 H6 ENG 20 ENG H7 H7 H 0 1 N N N 38.077 81.013 66.687 6.373 0.508 -0.175 H7 ENG 21 ENG H8 H8 H 0 1 N N N 36.386 81.661 62.141 2.219 -1.800 -0.023 H8 ENG 22 ENG H9 H9 H 0 1 N N N 33.028 74.262 64.823 -4.451 2.982 -0.930 H9 ENG 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 ENG BR16 C15 SING N N 1 ENG O08 C07 DOUB N N 2 ENG C15 C14 DOUB Y N 3 ENG C15 C09 SING Y N 4 ENG O05 C04 SING N N 5 ENG C14 C12 SING Y N 6 ENG C07 C09 SING N N 7 ENG C07 C06 SING N N 8 ENG C09 C10 DOUB Y N 9 ENG C12 O13 SING N N 10 ENG C12 C11 DOUB Y N 11 ENG C06 C04 DOUB N Z 12 ENG C04 C02 SING N N 13 ENG C10 C11 SING Y N 14 ENG O03 C02 DOUB N N 15 ENG C02 O01 SING N N 16 ENG C10 H1 SING N N 17 ENG C06 H3 SING N N 18 ENG C11 H5 SING N N 19 ENG C14 H6 SING N N 20 ENG O01 H7 SING N N 21 ENG O05 H8 SING N N 22 ENG O13 H9 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 ENG SMILES ACDLabs 12.01 "c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Br" ENG InChI InChI 1.03 "InChI=1S/C10H7BrO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-" ENG InChIKey InChI 1.03 BKCCNPMATLFQGU-WTKPLQERSA-N ENG SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(Br)c1)C(=O)\C=C(O)\C(O)=O" ENG SMILES CACTVS 3.385 "Oc1ccc(c(Br)c1)C(=O)C=C(O)C(O)=O" ENG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Br)C(=O)C=C(C(=O)O)O" ENG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Br)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 ENG "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid" ENG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-bromanyl-4-oxidanyl-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 ENG "Create component" 2018-01-23 RCSB ENG "Initial release" 2018-09-05 RCSB #