data_PHM
# 
_chem_comp.id                                    PHM 
_chem_comp.name                                  PHENYLALANYLMETHANE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         HPC 
_chem_comp.formula_weight                        163.216 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     PHM 
_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 
PHM CM  CM  C 0 1 N N N 4.826 -0.350 15.162 1.417  -0.110 3.516  CM  PHM 1  
PHM N   N   N 0 1 N N N 4.892 1.641  12.992 -1.319 -0.966 1.048  N   PHM 2  
PHM CA  CA  C 0 1 N N S 6.086 0.898  13.394 0.014  -0.423 1.337  CA  PHM 3  
PHM CB  CB  C 0 1 N N N 7.325 1.731  13.147 0.261  0.812  0.471  CB  PHM 4  
PHM CG  CG  C 0 1 Y N N 7.517 2.083  11.738 0.179  0.431  -0.984 CG  PHM 5  
PHM CD1 CD1 C 0 1 Y N N 7.852 1.103  10.818 -1.032 0.493  -1.647 CD1 PHM 6  
PHM CD2 CD2 C 0 1 Y N N 7.277 3.381  11.300 1.315  0.024  -1.657 CD2 PHM 7  
PHM CE1 CE1 C 0 1 Y N N 7.934 1.407  9.477  -1.107 0.143  -2.982 CE1 PHM 8  
PHM CE2 CE2 C 0 1 Y N N 7.359 3.695  9.959  1.239  -0.329 -2.991 CE2 PHM 9  
PHM CZ  CZ  C 0 1 Y N N 7.686 2.701  9.042  0.028  -0.268 -3.654 CZ  PHM 10 
PHM C   C   C 0 1 N N N 6.025 0.540  14.867 0.097  -0.042 2.793  C   PHM 11 
PHM O   O   O 0 1 N N N 7.214 -0.158 15.210 -0.894 0.317  3.379  O   PHM 12 
PHM HM1 1HM H 0 1 N N N 4.781 -0.613 16.244 2.132  0.552  3.029  HM1 PHM 13 
PHM HM2 2HM H 0 1 N N N 3.874 0.112  14.811 1.281  0.200  4.551  HM2 PHM 14 
PHM HM3 3HM H 0 1 N N N 4.820 -1.259 14.516 1.794  -1.132 3.490  HM3 PHM 15 
PHM H   1HN H 0 1 N N N 4.056 1.079  13.158 -1.982 -0.237 1.266  H   PHM 16 
PHM H2  2HN H 0 1 N Y N 4.949 1.961  12.025 -1.364 -1.109 0.050  H2  PHM 17 
PHM HA  HA  H 0 1 N N N 6.129 -0.037 12.788 0.769  -1.178 1.116  HA  PHM 18 
PHM HB2 1HB H 0 1 N N N 7.321 2.644  13.786 -0.493 1.567  0.692  HB2 PHM 19 
PHM HB3 2HB H 0 1 N N N 8.230 1.224  13.555 1.251  1.215  0.685  HB3 PHM 20 
PHM HD1 HD1 H 0 1 N N N 8.055 0.072  11.155 -1.919 0.815  -1.122 HD1 PHM 21 
PHM HD2 HD2 H 0 1 N N N 7.018 4.171  12.025 2.262  -0.023 -1.139 HD2 PHM 22 
PHM HE1 HE1 H 0 1 N N N 8.197 0.616  8.753  -2.054 0.191  -3.500 HE1 PHM 23 
PHM HE2 HE2 H 0 1 N N N 7.165 4.728  9.624  2.126  -0.651 -3.516 HE2 PHM 24 
PHM HZ  HZ  H 0 1 N N N 7.748 2.939  7.966  -0.031 -0.542 -4.697 HZ  PHM 25 
# 
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 
PHM CM  C   SING N N 1  
PHM CM  HM1 SING N N 2  
PHM CM  HM2 SING N N 3  
PHM CM  HM3 SING N N 4  
PHM N   CA  SING N N 5  
PHM N   H   SING N N 6  
PHM N   H2  SING N N 7  
PHM CA  CB  SING N N 8  
PHM CA  C   SING N N 9  
PHM CA  HA  SING N N 10 
PHM CB  CG  SING N N 11 
PHM CB  HB2 SING N N 12 
PHM CB  HB3 SING N N 13 
PHM CG  CD1 DOUB Y N 14 
PHM CG  CD2 SING Y N 15 
PHM CD1 CE1 SING Y N 16 
PHM CD1 HD1 SING N N 17 
PHM CD2 CE2 DOUB Y N 18 
PHM CD2 HD2 SING N N 19 
PHM CE1 CZ  DOUB Y N 20 
PHM CE1 HE1 SING N N 21 
PHM CE2 CZ  SING Y N 22 
PHM CE2 HE2 SING N N 23 
PHM CZ  HZ  SING N N 24 
PHM C   O   DOUB N N 25 
# 
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 
PHM SMILES           ACDLabs              10.04 "O=C(C(N)Cc1ccccc1)C"                                                           
PHM InChI            InChI                1.02b "InChI=1/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3/t10-/m0/s1" 
PHM InChIKey         InChI                1.02b RTUDQBPZFFIRAD-JTQLQIEIBF                                                       
PHM SMILES_CANONICAL CACTVS               3.341 "CC(=O)[C@@H](N)Cc1ccccc1"                                                      
PHM SMILES           CACTVS               3.341 "CC(=O)[CH](N)Cc1ccccc1"                                                        
PHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[C@H](Cc1ccccc1)N"                                                       
PHM SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=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 
PHM "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-4-phenylbutan-2-one"  
PHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-4-phenyl-butan-2-one" 
# 
