data_1PY
# 
_chem_comp.id                                    1PY 
_chem_comp.name                                  "2-OXO-3-PHENYLPROPIONIC 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                   OBS 
_chem_comp.pdbx_replaced_by                      PPY 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        164.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PY 
_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        ? 
_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 
1PY O1  O1  O 0 1 N N N 16.713 32.360 37.590 -1.179 -0.011 3.238  O1  1PY 1  
1PY O2  O2  O 0 1 N N N 18.482 31.999 38.914 1.002  0.010  3.630  O2  1PY 2  
1PY O   O   O 0 1 N N N 19.889 31.881 36.545 1.292  0.013  0.875  O   1PY 3  
1PY CA  CA  C 0 1 N N N 18.847 32.502 36.610 0.168  0.001  1.318  CA  1PY 4  
1PY CB  CB  C 0 1 N N N 18.460 33.438 35.535 -1.011 -0.010 0.381  CB  1PY 5  
1PY CG  CG  C 0 1 Y N N 18.105 32.671 34.288 -0.520 -0.005 -1.043 CG  1PY 6  
1PY CD1 CD1 C 0 1 Y N N 16.964 31.872 34.298 -0.283 -1.200 -1.697 CD1 1PY 7  
1PY CE1 CE1 C 0 1 Y N N 16.571 31.145 33.174 0.166  -1.195 -3.004 CE1 1PY 8  
1PY CZ  CZ  C 0 1 Y N N 17.362 31.196 32.016 0.379  0.003  -3.657 CZ  1PY 9  
1PY CE2 CE2 C 0 1 Y N N 18.514 31.986 31.988 0.141  1.198  -3.004 CE2 1PY 10 
1PY CD2 CD2 C 0 1 Y N N 18.886 32.704 33.130 -0.313 1.193  -1.699 CD2 1PY 11 
1PY C   C   C 0 1 N N N 17.913 32.297 37.775 -0.051 -0.000 2.793  C   1PY 12 
1PY HO2 HO2 H 0 1 N N N 19.419 31.949 39.058 0.860  0.009  4.586  HO2 1PY 13 
1PY HB1 1HB H 0 1 N N N 17.639 34.122 35.852 -1.606 -0.906 0.557  HB1 1PY 14 
1PY HB2 2HB H 0 1 N N N 19.247 34.204 35.344 -1.624 0.873  0.557  HB2 1PY 15 
1PY HD1 HD1 H 0 1 N N N 16.357 31.813 35.217 -0.449 -2.137 -1.186 HD1 1PY 16 
1PY HE1 HE1 H 0 1 N N N 15.649 30.539 33.200 0.352  -2.129 -3.514 HE1 1PY 17 
1PY HZ  HZ  H 0 1 N N N 17.077 30.612 31.124 0.731  0.007  -4.678 HZ  1PY 18 
1PY HE2 HE2 H 0 1 N N N 19.125 32.042 31.071 0.307  2.135  -3.515 HE2 1PY 19 
1PY HD2 HD2 H 0 1 N N N 19.810 33.306 33.117 -0.499 2.127  -1.188 HD2 1PY 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 
1PY O1  C   DOUB N N 1  
1PY O2  C   SING N N 2  
1PY O2  HO2 SING N N 3  
1PY O   CA  DOUB N N 4  
1PY CA  CB  SING N N 5  
1PY CA  C   SING N N 6  
1PY CB  CG  SING N N 7  
1PY CB  HB1 SING N N 8  
1PY CB  HB2 SING N N 9  
1PY CG  CD1 DOUB Y N 10 
1PY CG  CD2 SING Y N 11 
1PY CD1 CE1 SING Y N 12 
1PY CD1 HD1 SING N N 13 
1PY CE1 CZ  DOUB Y N 14 
1PY CE1 HE1 SING N N 15 
1PY CZ  CE2 SING Y N 16 
1PY CZ  HZ  SING N N 17 
1PY CE2 CD2 DOUB Y N 18 
1PY CE2 HE2 SING N N 19 
1PY CD2 HD2 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 
1PY SMILES           ACDLabs              10.04 O=C(C(=O)O)Cc1ccccc1                                                    
1PY 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 
1PY InChIKey         InChI                1.02b BTNMPGBKDVTSJY-WXRBYKJCCU                                               
1PY SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=O)Cc1ccccc1                                                    
1PY SMILES           CACTVS               3.341 OC(=O)C(=O)Cc1ccccc1                                                    
1PY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(=O)C(=O)O                                                  
1PY 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 
1PY "SYSTEMATIC NAME" ACDLabs              10.04 "2-oxo-3-phenylpropanoic acid"  
1PY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxo-3-phenyl-propanoic acid" 
# 
