data_SPV # _chem_comp.id SPV _chem_comp.name SULFOPYRUVATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 168.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SPV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1M1B _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 SPV C1 C1 C 0 1 N N N 53.403 103.578 54.806 0.236 0.000 2.491 C1 SPV 1 SPV O1 O1 O 0 1 N N N 52.511 104.328 55.353 1.418 0.000 2.761 O1 SPV 2 SPV "O2'" "O2'" O 0 1 N N N 53.928 102.647 55.384 -0.679 0.000 3.477 "O2'" SPV 3 SPV C2 C2 C 0 1 N N N 53.728 103.964 53.368 -0.201 0.000 1.066 C2 SPV 4 SPV C3 C3 C 0 1 N N N 54.227 105.126 52.850 0.824 0.000 -0.037 C3 SPV 5 SPV O2 O2 O 0 1 N N N 53.471 103.044 52.519 -1.379 0.000 0.796 O2 SPV 6 SPV S S S 0 1 N N N 55.953 105.450 53.342 -0.017 0.000 -1.644 S SPV 7 SPV O1S O1S O 0 1 N N N 56.639 104.240 53.143 -0.655 -1.243 -1.901 O1S SPV 8 SPV O2S O2S O 0 1 N N N 55.868 105.855 54.705 1.135 0.000 -2.639 O2S SPV 9 SPV O3S O3S O 0 1 N N N 56.471 106.404 52.461 -0.655 1.243 -1.901 O3S SPV 10 SPV "H2'O" "OH2'" H 0 0 N N N 54.586 102.093 54.980 -0.395 0.000 4.401 "H2'O" SPV 11 SPV H31 1H3 H 0 1 N N N 54.121 105.143 51.740 1.447 0.890 0.046 H31 SPV 12 SPV H32 2H3 H 0 1 N N N 53.571 105.989 53.110 1.447 -0.890 0.046 H32 SPV 13 SPV H2SO OH2S H 0 0 N N N 56.767 106.023 54.961 0.741 0.000 -3.522 H2SO SPV 14 # 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 SPV C1 O1 DOUB N N 1 SPV C1 "O2'" SING N N 2 SPV C1 C2 SING N N 3 SPV "O2'" "H2'O" SING N N 4 SPV C2 C3 SING N N 5 SPV C2 O2 DOUB N N 6 SPV C3 S SING N N 7 SPV C3 H31 SING N N 8 SPV C3 H32 SING N N 9 SPV S O1S DOUB N N 10 SPV S O2S SING N N 11 SPV S O3S DOUB N N 12 SPV O2S H2SO SING N N 13 # 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 SPV SMILES ACDLabs 10.04 "O=C(O)C(=O)CS(=O)(=O)O" SPV SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=O)C[S](O)(=O)=O" SPV SMILES CACTVS 3.341 "OC(=O)C(=O)C[S](O)(=O)=O" SPV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)C(=O)O)S(=O)(=O)O" SPV SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)C(=O)O)S(=O)(=O)O" SPV InChI InChI 1.03 "InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)" SPV InChIKey InChI 1.03 BUTHMSUEBYPMKJ-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 SPV "SYSTEMATIC NAME" ACDLabs 10.04 "2-oxo-3-sulfopropanoic acid" SPV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxo-3-sulfo-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 SPV "Create component" 2002-06-19 RCSB SPV "Modify descriptor" 2011-06-04 RCSB #