data_BPV # _chem_comp.id BPV _chem_comp.name Bromopyruvate _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H3 Br O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Bromopyruvic acid; 3-bromo-2-oxopropanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-10 _chem_comp.pdbx_modified_date 2020-05-26 _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 166.958 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPV _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 3HPX _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 BPV BR BR BR 0 0 N N N 16.511 17.109 -32.936 -1.883 -0.010 0.000 BR BPV 1 BPV C3 C3 C 0 1 N N N 17.923 17.905 -34.093 -0.108 -0.855 0.000 C3 BPV 2 BPV C2 C2 C 0 1 N N N 18.992 18.049 -33.049 0.956 0.212 -0.000 C2 BPV 3 BPV O3 O3 O 0 1 N N N 19.904 17.247 -33.007 0.642 1.378 -0.000 O3 BPV 4 BPV C1 C1 C 0 1 N N N 18.882 19.072 -32.008 2.396 -0.172 0.000 C1 BPV 5 BPV O2 O2 O 0 1 N N N 19.516 18.966 -30.930 3.347 0.781 -0.000 O2 BPV 6 BPV O1 O1 O 0 1 N N N 18.086 19.998 -32.180 2.712 -1.342 0.000 O1 BPV 7 BPV H3 H3 H 0 1 N N N 18.216 17.260 -34.934 -0.001 -1.475 0.890 H3 BPV 8 BPV H3A H3A H 0 1 N N N 17.644 18.828 -34.623 -0.001 -1.475 -0.890 H3A BPV 9 BPV HO2 HO2 H 0 1 N N N 19.272 19.676 -30.348 4.267 0.484 -0.000 HO2 BPV 10 # 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 BPV C3 BR SING N N 1 BPV C3 C2 SING N N 2 BPV C3 H3 SING N N 3 BPV C3 H3A SING N N 4 BPV C2 O3 DOUB N N 5 BPV C2 C1 SING N N 6 BPV O1 C1 DOUB N N 7 BPV C1 O2 SING N N 8 BPV O2 HO2 SING N N 9 # 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 BPV SMILES ACDLabs 10.04 "BrCC(=O)C(=O)O" BPV SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=O)CBr" BPV SMILES CACTVS 3.341 "OC(=O)C(=O)CBr" BPV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)C(=O)O)Br" BPV SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)C(=O)O)Br" BPV InChI InChI 1.03 "InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)" BPV InChIKey InChI 1.03 PRRZDZJYSJLDBS-UHFFFAOYSA-N # 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 BPV "SYSTEMATIC NAME" ACDLabs 10.04 "3-bromo-2-oxopropanoic acid" BPV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-bromo-2-oxo-propanoic 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 BPV "Create component" 2009-06-10 RCSB BPV "Modify descriptor" 2011-06-04 RCSB BPV "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 BPV "Bromopyruvic acid" ? ? 2 BPV "3-bromo-2-oxopropanoic acid" ? ? #