data_0A9
# 
_chem_comp.id                                    0A9 
_chem_comp.name                                  "methyl L-phenylalaninate" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-09 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        179.216 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     0A9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HDT 
_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 
0A9 N    N    N 0 1 N N N 9.529  34.750 1.889  0.559  1.641  0.821  N    0A9 1  
0A9 CA   CA   C 0 1 N N S 9.070  33.823 0.865  0.898  0.261  0.450  CA   0A9 2  
0A9 C    C    C 0 1 N N N 7.575  34.058 0.704  2.367  0.175  0.124  C    0A9 3  
0A9 CB   CB   C 0 1 N N N 9.266  32.376 1.319  0.079  -0.153 -0.775 CB   0A9 4  
0A9 CG   CG   C 0 1 Y N N 10.641 31.817 1.073  -1.384 -0.185 -0.413 CG   0A9 5  
0A9 CD1  CD1  C 0 1 Y N N 11.053 31.453 -0.247 -2.158 0.949  -0.567 CD1  0A9 6  
0A9 CD2  CD2  C 0 1 Y N N 11.525 31.594 2.165  -1.952 -1.350 0.067  CD2  0A9 7  
0A9 CE1  CE1  C 0 1 Y N N 12.344 30.861 -0.477 -3.500 0.920  -0.235 CE1  0A9 8  
0A9 CE2  CE2  C 0 1 Y N N 12.818 31.005 1.964  -3.293 -1.380 0.398  CE2  0A9 9  
0A9 CZ   CZ   C 0 1 Y N N 13.230 30.637 0.635  -4.067 -0.244 0.250  CZ   0A9 10 
0A9 O    O    O 0 1 N N N 7.038  33.954 -0.408 2.983  1.174  -0.160 O    0A9 11 
0A9 CM   CM   C 0 1 N N N 5.317  34.464 1.688  4.406  -1.022 -0.174 CM   0A9 12 
0A9 OXT  OXT  O 0 1 N Y N 6.683  34.320 1.836  2.991  -1.013 0.150  OXT  0A9 13 
0A9 HN1  1HN  H 0 1 N N N 9.634  34.264 2.756  0.761  2.279  0.066  HN1  0A9 14 
0A9 HN2  2HN  H 0 1 N N N 10.409 35.139 1.616  -0.406 1.713  1.106  HN2  0A9 15 
0A9 HA   HA   H 0 1 N N N 9.631  33.984 -0.067 0.670  -0.405 1.282  HA   0A9 16 
0A9 HBC1 1HBC H 0 0 N N N 9.077  32.336 2.402  0.239  0.565  -1.579 HBC1 0A9 17 
0A9 HBC2 2HBC H 0 0 N N N 8.570  31.765 0.725  0.394  -1.144 -1.104 HBC2 0A9 18 
0A9 HD1  HD1  H 0 1 N N N 10.388 31.624 -1.080 -1.715 1.859  -0.946 HD1  0A9 19 
0A9 HD2  HD2  H 0 1 N N N 11.218 31.873 3.162  -1.347 -2.238 0.182  HD2  0A9 20 
0A9 HE1  HE1  H 0 1 N N N 12.646 30.587 -1.477 -4.105 1.807  -0.355 HE1  0A9 21 
0A9 HE2  HE2  H 0 1 N N N 13.477 30.839 2.804  -3.737 -2.290 0.773  HE2  0A9 22 
0A9 HZ   HZ   H 0 1 N N N 14.201 30.194 0.473  -5.115 -0.266 0.509  HZ   0A9 23 
0A9 HMC1 1HMC H 0 0 N N N 4.842  34.502 2.680  4.550  -0.638 -1.184 HMC1 0A9 24 
0A9 HMC2 2HMC H 0 0 N N N 5.104  35.396 1.143  4.945  -0.392 0.534  HMC2 0A9 25 
0A9 HMC3 3HMC H 0 0 N N N 4.917  33.609 1.123  4.787  -2.042 -0.116 HMC3 0A9 26 
# 
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 
0A9 N   CA   SING N N 1  
0A9 N   HN1  SING N N 2  
0A9 N   HN2  SING N N 3  
0A9 CA  C    SING N N 4  
0A9 CA  CB   SING N N 5  
0A9 CA  HA   SING N N 6  
0A9 C   O    DOUB N N 7  
0A9 C   OXT  SING N N 8  
0A9 CB  CG   SING N N 9  
0A9 CB  HBC1 SING N N 10 
0A9 CB  HBC2 SING N N 11 
0A9 CG  CD1  SING Y N 12 
0A9 CG  CD2  DOUB Y N 13 
0A9 CD1 CE1  DOUB Y N 14 
0A9 CD1 HD1  SING N N 15 
0A9 CD2 CE2  SING Y N 16 
0A9 CD2 HD2  SING N N 17 
0A9 CE1 CZ   SING Y N 18 
0A9 CE1 HE1  SING N N 19 
0A9 CE2 CZ   DOUB Y N 20 
0A9 CE2 HE2  SING N N 21 
0A9 CZ  HZ   SING N N 22 
0A9 CM  HMC1 SING N N 23 
0A9 OXT CM   SING N N 24 
0A9 CM  HMC2 SING N N 25 
0A9 CM  HMC3 SING N N 26 
# 
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 
0A9 SMILES           ACDLabs              10.04 "O=C(OC)C(N)Cc1ccccc1"                                                            
0A9 InChI            InChI                1.02b "InChI=1/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1" 
0A9 InChIKey         InChI                1.02b VSDUZFOSJDMAFZ-VIFPVBQEBN                                                         
0A9 SMILES_CANONICAL CACTVS               3.341 "COC(=O)[C@@H](N)Cc1ccccc1"                                                       
0A9 SMILES           CACTVS               3.341 "COC(=O)[CH](N)Cc1ccccc1"                                                         
0A9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)[C@H](Cc1ccccc1)N"                                                        
0A9 SMILES           "OpenEye OEToolkits" 1.5.0 "COC(=O)C(Cc1ccccc1)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 
0A9 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl L-phenylalaninate"                
0A9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-2-amino-3-phenyl-propanoate" 
# 
