data_043 # _chem_comp.id 043 _chem_comp.name "4-(3-bromophenyl)-2,4-dioxobutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Br O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-06 _chem_comp.pdbx_modified_date 2012-11-02 _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 271.064 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 043 _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 3SAZ _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 043 O01 O01 O 0 1 N N N 38.909 79.641 63.240 3.834 -2.343 0.002 O01 043 1 043 C02 C02 C 0 1 N N N 37.793 79.453 63.765 4.332 -1.237 0.002 C02 043 2 043 O03 O03 O 0 1 N N N 37.595 79.244 64.972 5.671 -1.102 -0.004 O03 043 3 043 C04 C04 C 0 1 N N N 36.676 79.583 62.817 3.461 -0.028 0.001 C04 043 4 043 O05 O05 O 0 1 N N N 36.778 80.174 61.765 3.957 1.074 0.001 O05 043 5 043 C06 C06 C 0 1 N N N 35.860 78.284 62.990 1.961 -0.179 0.001 C06 043 6 043 C07 C07 C 0 1 N N N 34.946 77.890 62.103 1.319 1.185 0.001 C07 043 7 043 O08 O08 O 0 1 N N N 35.224 78.166 60.806 2.010 2.181 0.001 O08 043 8 043 C09 C09 C 0 1 Y N N 34.142 76.649 62.242 -0.148 1.307 0.001 C09 043 9 043 C10 C10 C 0 1 Y N N 34.512 75.540 63.166 -0.748 2.571 0.000 C10 043 10 043 C11 C11 C 0 1 Y N N 33.692 74.278 63.274 -2.122 2.678 -0.001 C11 043 11 043 C12 C12 C 0 1 Y N N 32.557 74.259 62.433 -2.909 1.539 -0.001 C12 043 12 043 C13 C13 C 0 1 Y N N 32.245 75.303 61.571 -2.323 0.284 0.000 C13 043 13 043 BR14 BR14 BR 0 0 N N N 30.674 74.970 60.603 -3.409 -1.264 0.000 BR14 043 14 043 C15 C15 C 0 1 Y N N 32.952 76.562 61.364 -0.948 0.161 -0.005 C15 043 15 043 HO03 HO03 H 0 0 N N N 38.425 79.249 65.435 6.194 -1.916 -0.007 HO03 043 16 043 H06 H06 H 0 1 N N N 36.604 77.474 63.021 1.651 -0.726 -0.889 H06 043 17 043 H06A H06A H 0 0 N N N 35.313 78.407 63.936 1.651 -0.726 0.891 H06A 043 18 043 H10 H10 H 0 1 N N N 35.396 75.643 63.778 -0.135 3.460 0.001 H10 043 19 043 H11 H11 H 0 1 N N N 33.949 73.463 63.934 -2.586 3.653 -0.001 H11 043 20 043 H12 H12 H 0 1 N N N 31.905 73.398 62.461 -3.985 1.629 -0.001 H12 043 21 043 H15 H15 H 0 1 N N N 32.649 77.327 60.665 -0.493 -0.818 -0.010 H15 043 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 043 O01 C02 DOUB N N 1 043 C04 C02 SING N N 2 043 C02 O03 SING N N 3 043 O03 HO03 SING N N 4 043 O05 C04 DOUB N N 5 043 C04 C06 SING N N 6 043 C07 C06 SING N N 7 043 C06 H06 SING N N 8 043 C06 H06A SING N N 9 043 O08 C07 DOUB N N 10 043 C07 C09 SING N N 11 043 C15 C09 DOUB Y N 12 043 C09 C10 SING Y N 13 043 C10 C11 DOUB Y N 14 043 C10 H10 SING N N 15 043 C12 C11 SING Y N 16 043 C11 H11 SING N N 17 043 C13 C12 DOUB Y N 18 043 C12 H12 SING N N 19 043 BR14 C13 SING N N 20 043 C15 C13 SING Y N 21 043 C15 H15 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 043 SMILES ACDLabs 12.01 "O=C(c1cc(Br)ccc1)CC(=O)C(=O)O" 043 InChI InChI 1.03 "InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)" 043 InChIKey InChI 1.03 DLBFPLZJXXVHIG-UHFFFAOYSA-N 043 SMILES_CANONICAL CACTVS 3.370 "OC(=O)C(=O)CC(=O)c1cccc(Br)c1" 043 SMILES CACTVS 3.370 "OC(=O)C(=O)CC(=O)c1cccc(Br)c1" 043 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(cc(c1)Br)C(=O)CC(=O)C(=O)O" 043 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(cc(c1)Br)C(=O)CC(=O)C(=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 043 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-bromophenyl)-2,4-dioxobutanoic acid" 043 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-(3-bromophenyl)-2,4-bis(oxidanylidene)butanoic 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 043 "Create component" 2011-06-06 RCSB 043 "Initial release" 2012-11-02 RCSB #