data_HPC
# 
_chem_comp.id                                    HPC 
_chem_comp.name                                  3-AMINO-4-PHENYL-BUTAN-2-ONE 
_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                     1999-09-07 
_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                      PHM 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        163.216 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     HPC 
_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        1PJP 
_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 
HPC N    N    N 0 1 N N N 62.568 57.425 -5.476 -1.319 -0.966 1.048  N    HPC 1  
HPC CA   CA   C 0 1 N N S 63.495 57.095 -4.400 0.014  -0.423 1.337  CA   HPC 2  
HPC C    C    C 0 1 N N N 63.950 55.617 -4.421 0.097  -0.042 2.793  C    HPC 3  
HPC O    O    O 0 1 N N N 64.957 55.309 -3.770 -0.894 0.317  3.379  O    HPC 4  
HPC CB   CB   C 0 1 N N N 62.853 57.392 -3.039 0.261  0.812  0.471  CB   HPC 5  
HPC CG   CG   C 0 1 Y N N 62.581 58.852 -2.770 0.179  0.431  -0.984 CG   HPC 6  
HPC CD1  CD1  C 0 1 Y N N 63.197 59.859 -3.515 -1.032 0.493  -1.647 CD1  HPC 7  
HPC CD2  CD2  C 0 1 Y N N 61.710 59.210 -1.741 1.315  0.024  -1.657 CD2  HPC 8  
HPC CE1  CE1  C 0 1 Y N N 62.959 61.202 -3.242 -1.107 0.143  -2.982 CE1  HPC 9  
HPC CE2  CE2  C 0 1 Y N N 61.463 60.553 -1.458 1.239  -0.329 -2.991 CE2  HPC 10 
HPC CZ   CZ   C 0 1 Y N N 62.093 61.551 -2.218 0.028  -0.268 -3.654 CZ   HPC 11 
HPC CH   CH   C 0 1 N N N 64.151 55.039 -5.837 1.417  -0.110 3.516  CH   HPC 12 
HPC H    H    H 0 1 N N N 62.267 58.399 -5.462 -1.364 -1.109 0.050  H    HPC 13 
HPC HN2  HN2  H 0 1 N N N 61.764 56.797 -5.467 -1.982 -0.237 1.266  HN2  HPC 14 
HPC HA   HA   H 0 1 N N N 64.396 57.730 -4.561 0.769  -1.178 1.116  HA   HPC 15 
HPC HB1  1HB  H 0 1 N N N 61.918 56.796 -2.915 -0.493 1.567  0.692  HB1  HPC 16 
HPC HB2  2HB  H 0 1 N N N 63.470 56.957 -2.218 1.251  1.215  0.685  HB2  HPC 17 
HPC HD1  HD1  H 0 1 N N N 63.884 59.588 -4.334 -1.919 0.815  -1.122 HD1  HPC 18 
HPC HD2  HD2  H 0 1 N N N 61.212 58.425 -1.146 2.262  -0.023 -1.139 HD2  HPC 19 
HPC HE1  HE1  H 0 1 N N N 63.455 61.987 -3.835 -2.054 0.191  -3.500 HE1  HPC 20 
HPC HE2  HE2  H 0 1 N N N 60.774 60.823 -0.639 2.126  -0.651 -3.516 HE2  HPC 21 
HPC HZ   HZ   H 0 1 N N N 61.906 62.617 -2.008 -0.031 -0.542 -4.697 HZ   HPC 22 
HPC HCH1 1HCH H 0 0 N N N 64.479 53.973 -5.852 1.281  0.200  4.551  HCH1 HPC 23 
HPC HCH2 2HCH H 0 0 N N N 63.227 55.172 -6.447 1.794  -1.132 3.490  HCH2 HPC 24 
HPC HCH3 3HCH H 0 0 N N N 64.857 55.673 -6.421 2.132  0.552  3.029  HCH3 HPC 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 
HPC N   CA   SING N N 1  
HPC N   H    SING N N 2  
HPC N   HN2  SING N N 3  
HPC CA  C    SING N N 4  
HPC CA  CB   SING N N 5  
HPC CA  HA   SING N N 6  
HPC C   O    DOUB N N 7  
HPC C   CH   SING N N 8  
HPC CB  CG   SING N N 9  
HPC CB  HB1  SING N N 10 
HPC CB  HB2  SING N N 11 
HPC CG  CD1  DOUB Y N 12 
HPC CG  CD2  SING Y N 13 
HPC CD1 CE1  SING Y N 14 
HPC CD1 HD1  SING N N 15 
HPC CD2 CE2  DOUB Y N 16 
HPC CD2 HD2  SING N N 17 
HPC CE1 CZ   DOUB Y N 18 
HPC CE1 HE1  SING N N 19 
HPC CE2 CZ   SING Y N 20 
HPC CE2 HE2  SING N N 21 
HPC CZ  HZ   SING N N 22 
HPC CH  HCH1 SING N N 23 
HPC CH  HCH2 SING N N 24 
HPC CH  HCH3 SING 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 
HPC SMILES           ACDLabs              10.04 "O=C(C(N)Cc1ccccc1)C"                                                           
HPC 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" 
HPC InChIKey         InChI                1.02b RTUDQBPZFFIRAD-JTQLQIEIBF                                                       
HPC SMILES_CANONICAL CACTVS               3.341 "CC(=O)[C@@H](N)Cc1ccccc1"                                                      
HPC SMILES           CACTVS               3.341 "CC(=O)[CH](N)Cc1ccccc1"                                                        
HPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[C@H](Cc1ccccc1)N"                                                       
HPC 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 
HPC "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-4-phenylbutan-2-one"  
HPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-4-phenyl-butan-2-one" 
# 
