data_3PY
# 
_chem_comp.id                                    3PY 
_chem_comp.name                                  "3-HYDROXYPYRUVIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H4 O4" 
_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                    2008-10-14 
_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                        104.061 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3PY 
_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        1FDY 
_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 
3PY C1  C1  C 0 1 N N N -41.146 -84.144 -23.782 0.197  0.000  -1.176 C1  3PY 1  
3PY O1  O1  O 0 1 N N N -41.597 -83.162 -23.177 1.383  0.000  -1.428 O1  3PY 2  
3PY O2  O2  O 0 1 N N N -40.780 -84.907 -22.865 -0.703 0.000  -2.176 O2  3PY 3  
3PY C2  C2  C 0 1 N N N -41.247 -84.090 -25.308 -0.263 0.000  0.241  C2  3PY 4  
3PY O3  O3  O 0 1 N Y N -40.747 -85.403 -25.700 -1.445 0.000  0.492  O3  3PY 5  
3PY C3  C3  C 0 1 N N N -40.701 -82.946 -26.209 0.744  0.000  1.361  C3  3PY 6  
3PY O4  O4  O 0 1 N N N -39.545 -82.803 -25.798 0.061  0.000  2.616  O4  3PY 7  
3PY HO2 HO2 H 0 1 N N N -40.434 -85.660 -23.329 -0.404 0.000  -3.096 HO2 3PY 8  
3PY H31 1H3 H 0 1 N N N -40.787 -83.133 -27.304 1.369  0.890  1.287  H31 3PY 9  
3PY H32 2H3 H 0 1 N N N -41.315 -82.015 -26.206 1.369  -0.890 1.287  H32 3PY 10 
3PY HO4 HO4 H 0 1 N N N -39.211 -82.104 -26.348 0.741  0.000  3.304  HO4 3PY 11 
# 
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 
3PY C1 O1  DOUB N N 1  
3PY C1 O2  SING N N 2  
3PY C1 C2  SING N N 3  
3PY O2 HO2 SING N N 4  
3PY C2 O3  DOUB N N 5  
3PY C2 C3  SING N N 6  
3PY C3 O4  SING N N 7  
3PY C3 H31 SING N N 8  
3PY C3 H32 SING N N 9  
3PY O4 HO4 SING N N 10 
# 
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 
3PY SMILES           ACDLabs              10.04 O=C(O)C(=O)CO                                       
3PY InChI            InChI                1.02b InChI=1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/f/h6H 
3PY InChIKey         InChI                1.02b HHDDCCUIIUWNGJ-BRMMOCHJCB                           
3PY SMILES_CANONICAL CACTVS               3.341 OCC(=O)C(O)=O                                       
3PY SMILES           CACTVS               3.341 OCC(=O)C(O)=O                                       
3PY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)C(=O)O)O                                     
3PY SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)C(=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 
3PY "SYSTEMATIC NAME" ACDLabs              10.04 "3-hydroxy-2-oxopropanoic acid"  
3PY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-hydroxy-2-oxo-propanoic acid" 
# 
