data_PYR
# 
_chem_comp.id                                    PYR 
_chem_comp.name                                  "PYRUVIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         PVL 
_chem_comp.formula_weight                        88.062 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PYR 
_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        1AQ2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PYR C1  C1  C 0 1 N N N 35.687 3.039 6.776 0.705  -0.157 0.002  C1  PYR 1  
PYR O1  O1  O 0 1 N N N 34.580 2.789 6.253 1.053  -1.318 0.001  O1  PYR 2  
PYR O2  O2  O 0 1 N N N 36.677 3.339 6.077 1.628  0.822  -0.002 O2  PYR 3  
PYR C2  C2  C 0 1 N N N 35.836 2.980 8.201 -0.746 0.187  0.000  C2  PYR 4  
PYR O3  O3  O 0 1 N N N 35.325 3.847 8.937 -1.092 1.344  0.001  O3  PYR 5  
PYR C3  C3  C 0 1 N N N 36.646 1.906 8.739 -1.780 -0.910 -0.002 C3  PYR 6  
PYR HO2 HO2 H 0 1 N N N 36.430 3.336 5.160 2.556  0.551  -0.005 HO2 PYR 7  
PYR H31 1H3 H 0 1 N N N 36.851 1.169 7.948 -1.281 -1.879 -0.002 H31 PYR 8  
PYR H32 2H3 H 0 1 N N N 37.596 2.316 9.114 -2.404 -0.822 0.887  H32 PYR 9  
PYR H33 3H3 H 0 1 N N N 36.106 1.418 9.564 -2.402 -0.821 -0.892 H33 PYR 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 
PYR C1 O1  DOUB N N 1 
PYR C1 O2  SING N N 2 
PYR C1 C2  SING N N 3 
PYR O2 HO2 SING N N 4 
PYR C2 O3  DOUB N N 5 
PYR C2 C3  SING N N 6 
PYR C3 H31 SING N N 7 
PYR C3 H32 SING N N 8 
PYR C3 H33 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 
PYR SMILES           ACDLabs              10.04 O=C(C(=O)O)C                                   
PYR InChI            InChI                1.02b InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/f/h5H 
PYR InChIKey         InChI                1.02b LCTONWCANYUPML-JSWHHWTPCQ                      
PYR SMILES_CANONICAL CACTVS               3.341 CC(=O)C(O)=O                                   
PYR SMILES           CACTVS               3.341 CC(=O)C(O)=O                                   
PYR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)C(=O)O                                   
PYR SMILES           "OpenEye OEToolkits" 1.5.0 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 
PYR "SYSTEMATIC NAME" ACDLabs              10.04 "2-oxopropanoic acid" 
PYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxopropanoic acid" 
# 
