data_PG9
# 
_chem_comp.id                                    PG9 
_chem_comp.name                                  D-PHENYLGLYCINE 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-07 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         PGY 
_chem_comp.formula_weight                        151.163 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     PG9 
_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        2B4K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
PG9 N   N   N 0 1 N N N Y Y N 29.074 45.100 189.879 -1.350 1.572  1.138  N   PG9 1  
PG9 CA  CA  C 0 1 N N R Y N N 28.803 46.460 190.450 -1.028 0.169  0.844  CA  PG9 2  
PG9 CB  CB  C 0 1 Y N N N N N 29.471 46.561 191.765 0.403  0.069  0.382  CB  PG9 3  
PG9 CG1 CG1 C 0 1 Y N N N N N 30.591 47.390 191.901 0.924  1.027  -0.467 CG1 PG9 4  
PG9 CD1 CD1 C 0 1 Y N N N N N 31.239 47.487 193.131 2.238  0.937  -0.888 CD1 PG9 5  
PG9 CE  CE  C 0 1 Y N N N N N 30.765 46.749 194.216 3.028  -0.116 -0.466 CE  PG9 6  
PG9 CD2 CD2 C 0 1 Y N N N N N 29.646 45.922 194.076 2.505  -1.077 0.379  CD2 PG9 7  
PG9 CG2 CG2 C 0 1 Y N N N N N 28.999 45.827 192.851 1.193  -0.985 0.803  CG2 PG9 8  
PG9 C   C   C 0 1 N N N Y N Y 27.315 46.700 190.553 -1.943 -0.340 -0.240 C   PG9 9  
PG9 O   O   O 0 1 N N N Y N Y 26.850 47.804 190.250 -2.514 0.441  -0.964 O   PG9 10 
PG9 OXT OXT O 0 1 N Y N Y N Y 26.547 45.801 190.929 -2.123 -1.660 -0.401 OXT PG9 11 
PG9 H   1HN H 0 1 N N N Y Y N 28.803 44.349 190.514 -0.652 1.900  1.788  H   PG9 12 
PG9 H2  2HN H 0 1 N Y N Y Y N 28.613 45.030 188.972 -1.213 2.087  0.281  H2  PG9 13 
PG9 HA  HA  H 0 1 N N N Y N N 29.213 47.251 189.779 -1.162 -0.431 1.744  HA  PG9 14 
PG9 HG1 HG1 H 0 1 N N N N N N 30.963 47.967 191.038 0.307  1.850  -0.797 HG1 PG9 15 
PG9 HD1 HD1 H 0 1 N N N N N N 32.119 48.142 193.245 2.646  1.688  -1.548 HD1 PG9 16 
PG9 HE  HE  H 0 1 N N N N N N 31.278 46.820 195.190 4.053  -0.188 -0.797 HE  PG9 17 
PG9 HD2 HD2 H 0 1 N N N N N N 29.272 45.342 194.936 3.122  -1.900 0.708  HD2 PG9 18 
PG9 HG2 HG2 H 0 1 N N N N N N 28.117 45.174 192.741 0.784  -1.736 1.463  HG2 PG9 19 
PG9 HXT HXT H 0 1 N Y N Y N Y 25.611 45.952 190.994 -2.710 -1.987 -1.097 HXT PG9 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 
PG9 N   CA  SING N N 1  
PG9 N   H   SING N N 2  
PG9 N   H2  SING N N 3  
PG9 CA  CB  SING N N 4  
PG9 CA  C   SING N N 5  
PG9 CA  HA  SING N N 6  
PG9 CB  CG1 SING Y N 7  
PG9 CB  CG2 DOUB Y N 8  
PG9 CG1 CD1 DOUB Y N 9  
PG9 CG1 HG1 SING N N 10 
PG9 CD1 CE  SING Y N 11 
PG9 CD1 HD1 SING N N 12 
PG9 CE  CD2 DOUB Y N 13 
PG9 CE  HE  SING N N 14 
PG9 CD2 CG2 SING Y N 15 
PG9 CD2 HD2 SING N N 16 
PG9 CG2 HG2 SING N N 17 
PG9 C   O   DOUB N N 18 
PG9 C   OXT SING N N 19 
PG9 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 
PG9 SMILES           ACDLabs              10.04 "O=C(O)C(N)c1ccccc1"                                                          
PG9 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C(O)=O)c1ccccc1"                                                     
PG9 SMILES           CACTVS               3.341 "N[CH](C(O)=O)c1ccccc1"                                                       
PG9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@H](C(=O)O)N"                                                    
PG9 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C(=O)O)N"                                                        
PG9 InChI            InChI                1.03  "InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1" 
PG9 InChIKey         InChI                1.03  ZGUNAGUHMKGQNY-SSDOTTSWSA-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 
PG9 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-amino(phenyl)ethanoic acid"     
PG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-2-phenyl-ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PG9 "Create component"  2005-10-07 RCSB 
PG9 "Modify descriptor" 2011-06-04 RCSB 
PG9 "Modify backbone"   2023-11-03 PDBE 
PG9 "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            PG9 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
