data_PPY
# 
_chem_comp.id                                    PPY 
_chem_comp.name                                  "3-PHENYLPYRUVIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         1PY 
_chem_comp.formula_weight                        164.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPY 
_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        1LCO 
_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 
PPY C1    C1    C 0 1 N N N 67.421 54.297 5.381 -0.051 -0.000 2.793  C1    PPY 1  
PPY O1    O1    O 0 1 N N N 66.441 54.923 4.909 -1.179 -0.011 3.238  O1    PPY 2  
PPY O2    O2    O 0 1 N N N 68.567 54.591 4.964 1.002  0.010  3.630  O2    PPY 3  
PPY C2    C2    C 0 1 N N N 67.247 53.094 6.134 0.168  0.001  1.318  C2    PPY 4  
PPY O3    O3    O 0 1 N N N 66.081 52.645 6.261 1.292  0.013  0.875  O3    PPY 5  
PPY C3    C3    C 0 1 N N N 68.291 52.677 7.195 -1.011 -0.010 0.381  C3    PPY 6  
PPY "C1'" "C1'" C 0 1 Y N N 68.032 51.211 7.482 -0.520 -0.005 -1.043 "C1'" PPY 7  
PPY "C2'" "C2'" C 0 1 Y N N 68.698 50.242 6.743 -0.283 -1.200 -1.697 "C2'" PPY 8  
PPY "C3'" "C3'" C 0 1 Y N N 68.414 48.905 6.939 0.166  -1.195 -3.004 "C3'" PPY 9  
PPY "C4'" "C4'" C 0 1 Y N N 67.473 48.548 7.873 0.379  0.003  -3.657 "C4'" PPY 10 
PPY "C5'" "C5'" C 0 1 Y N N 66.817 49.518 8.610 0.141  1.198  -3.004 "C5'" PPY 11 
PPY "C6'" "C6'" C 0 1 Y N N 67.089 50.851 8.425 -0.313 1.193  -1.699 "C6'" PPY 12 
PPY HO2   HO2   H 0 1 N N N 69.308 54.117 5.321 0.860  0.009  4.586  HO2   PPY 13 
PPY H31   1H3   H 0 1 N N N 69.342 52.892 6.893 -1.606 -0.906 0.557  H31   PPY 14 
PPY H32   2H3   H 0 1 N N N 68.278 53.317 8.107 -1.624 0.873  0.557  H32   PPY 15 
PPY "H2'" "H2'" H 0 1 N N N 69.455 50.535 5.997 -0.449 -2.137 -1.186 "H2'" PPY 16 
PPY "H3'" "H3'" H 0 1 N N N 68.934 48.128 6.354 0.352  -2.129 -3.514 "H3'" PPY 17 
PPY "H4'" "H4'" H 0 1 N N N 67.243 47.480 8.031 0.731  0.007  -4.678 "H4'" PPY 18 
PPY "H5'" "H5'" H 0 1 N N N 66.063 49.223 9.359 0.307  2.135  -3.515 "H5'" PPY 19 
PPY "H6'" "H6'" H 0 1 N N N 66.561 51.615 9.020 -0.499 2.127  -1.188 "H6'" PPY 20 
# 
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 
PPY C1    O1    DOUB N N 1  
PPY C1    O2    SING N N 2  
PPY C1    C2    SING N N 3  
PPY O2    HO2   SING N N 4  
PPY C2    O3    DOUB N N 5  
PPY C2    C3    SING N N 6  
PPY C3    "C1'" SING N N 7  
PPY C3    H31   SING N N 8  
PPY C3    H32   SING N N 9  
PPY "C1'" "C2'" DOUB Y N 10 
PPY "C1'" "C6'" SING Y N 11 
PPY "C2'" "C3'" SING Y N 12 
PPY "C2'" "H2'" SING N N 13 
PPY "C3'" "C4'" DOUB Y N 14 
PPY "C3'" "H3'" SING N N 15 
PPY "C4'" "C5'" SING Y N 16 
PPY "C4'" "H4'" SING N N 17 
PPY "C5'" "C6'" DOUB Y N 18 
PPY "C5'" "H5'" SING N N 19 
PPY "C6'" "H6'" SING N N 20 
# 
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 
PPY SMILES           ACDLabs              10.04 O=C(C(=O)O)Cc1ccccc1                                                    
PPY InChI            InChI                1.02b InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H 
PPY InChIKey         InChI                1.02b BTNMPGBKDVTSJY-WXRBYKJCCU                                               
PPY SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=O)Cc1ccccc1                                                    
PPY SMILES           CACTVS               3.341 OC(=O)C(=O)Cc1ccccc1                                                    
PPY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(=O)C(=O)O                                                  
PPY SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)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 
PPY "SYSTEMATIC NAME" ACDLabs              10.04 "2-oxo-3-phenylpropanoic acid"  
PPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxo-3-phenyl-propanoic acid" 
# 
