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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/f/h5,7H 
SPV InChIKey         InChI                1.02b BUTHMSUEBYPMKJ-AOTPWWKUCR                                           
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                                            
# 
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" 
# 
