data_PGY
# 
_chem_comp.id                                    PGY 
_chem_comp.name                                  PHENYLGLYCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PG9 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        151.163 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     PGY 
_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        10GS 
_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 
PGY N   N   N 0 1 N N N 12.284 15.705 2.672  0.985  1.683  -1.323 N   PGY 1  
PGY CA  CA  C 0 1 N N R 11.953 15.187 1.357  -0.183 0.852  -1.005 CA  PGY 2  
PGY CB  CB  C 0 1 Y N N 10.828 15.943 0.724  -0.086 0.374  0.420  CB  PGY 3  
PGY CG1 CG1 C 0 1 Y N N 9.506  15.556 0.922  -1.073 0.706  1.329  CG1 PGY 4  
PGY CG2 CG2 C 0 1 Y N N 11.088 17.086 -0.019 0.987  -0.400 0.818  CG2 PGY 5  
PGY CD1 CD1 C 0 1 Y N N 8.460  16.304 0.392  -0.984 0.268  2.637  CD1 PGY 6  
PGY CD2 CD2 C 0 1 Y N N 10.051 17.840 -0.551 1.078  -0.835 2.127  CD2 PGY 7  
PGY CE  CE  C 0 1 Y N N 8.734  17.449 -0.345 0.092  -0.502 3.036  CE  PGY 8  
PGY C   C   C 0 1 N N N 11.827 13.665 1.299  -0.222 -0.335 -1.931 C   PGY 9  
PGY O   O   O 0 1 N N N 11.904 13.131 0.176  0.806  -0.794 -2.368 O   PGY 10 
PGY OXT OXT O 0 1 N Y N 11.666 13.022 2.358  -1.400 -0.882 -2.271 OXT PGY 11 
PGY H   1HN H 0 1 N N N 13.051 15.189 3.103  0.931  1.893  -2.309 H   PGY 12 
PGY H2  2HN H 0 1 N Y N 11.464 15.725 3.278  1.799  1.101  -1.195 H2  PGY 13 
PGY HA  HA  H 0 1 N N N 12.838 15.382 0.707  -1.092 1.441  -1.130 HA  PGY 14 
PGY HG1 HG1 H 0 1 N N N 9.284  14.646 1.505  -1.913 1.308  1.018  HG1 PGY 15 
PGY HG2 HG2 H 0 1 N N N 12.131 17.399 -0.188 1.758  -0.660 0.107  HG2 PGY 16 
PGY HD1 HD1 H 0 1 N N N 7.415  15.989 0.555  -1.754 0.528  3.348  HD1 PGY 17 
PGY HD2 HD2 H 0 1 N N N 10.273 18.748 -1.136 1.919  -1.436 2.439  HD2 PGY 18 
PGY HE  HE  H 0 1 N N N 7.907  18.046 -0.765 0.162  -0.844 4.058  HE  PGY 19 
PGY HXT HXT H 0 1 N Y N 11.587 12.075 2.321  -1.425 -1.645 -2.865 HXT PGY 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 
PGY N   CA  SING N N 1  
PGY N   H   SING N N 2  
PGY N   H2  SING N N 3  
PGY CA  CB  SING N N 4  
PGY CA  C   SING N N 5  
PGY CA  HA  SING N N 6  
PGY CB  CG1 DOUB Y N 7  
PGY CB  CG2 SING Y N 8  
PGY CG1 CD1 SING Y N 9  
PGY CG1 HG1 SING N N 10 
PGY CG2 CD2 DOUB Y N 11 
PGY CG2 HG2 SING N N 12 
PGY CD1 CE  DOUB Y N 13 
PGY CD1 HD1 SING N N 14 
PGY CD2 CE  SING Y N 15 
PGY CD2 HD2 SING N N 16 
PGY CE  HE  SING N N 17 
PGY C   O   DOUB N N 18 
PGY C   OXT SING N N 19 
PGY OXT HXT 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 
PGY SMILES           ACDLabs              10.04 "O=C(O)C(N)c1ccccc1"                                                                
PGY InChI            InChI                1.02b "InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1/f/h10H" 
PGY InChIKey         InChI                1.02b ZGUNAGUHMKGQNY-WHOHDODWDK                                                           
PGY SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C(O)=O)c1ccccc1"                                                           
PGY SMILES           CACTVS               3.341 "N[CH](C(O)=O)c1ccccc1"                                                             
PGY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@H](C(=O)O)N"                                                          
PGY SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C(=O)O)N"                                                              
# 
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 
PGY "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-amino(phenyl)ethanoic acid"     
PGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-2-phenyl-ethanoic acid" 
# 
