data_APM
# 
_chem_comp.id                                    APM 
_chem_comp.name                                  M-AMIDINOPHENYL-3-ALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_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                         ? 
_chem_comp.formula_weight                        207.229 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     APM 
_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        1PPH 
_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 
APM N    N    N 0 1 N N N -5.157 4.781  22.635 1.119  1.178  2.220  N    APM 1  
APM CA   CA   C 0 1 N N S -3.980 4.122  22.069 -0.136 0.419  2.170  CA   APM 2  
APM C    C    C 0 1 N N N -2.678 4.508  22.802 -0.582 0.091  3.572  C    APM 3  
APM O    O    O 0 1 N N N -2.595 5.642  23.304 0.237  -0.060 4.446  O    APM 4  
APM CB   CB   C 0 1 N N N -3.887 4.455  20.569 0.081  -0.877 1.388  CB   APM 5  
APM CG   CG   C 0 1 Y N N -3.097 5.716  20.198 0.526  -0.549 -0.013 CG   APM 6  
APM CD1  CD1  C 0 1 Y N N -3.708 6.953  20.138 -0.410 -0.381 -1.012 CD1  APM 7  
APM CD2  CD2  C 0 1 Y N N -1.756 5.635  19.873 1.874  -0.422 -0.297 CD2  APM 8  
APM CE1  CE1  C 0 1 Y N N -3.070 8.122  19.770 0.003  -0.072 -2.307 CE1  APM 9  
APM CE2  CE2  C 0 1 Y N N -1.087 6.779  19.508 2.291  -0.121 -1.582 CE2  APM 10 
APM CZ   CZ   C 0 1 Y N N -1.715 8.007  19.452 1.363  0.054  -2.588 CZ   APM 11 
APM CF   CF   C 0 1 N N N -3.740 9.355  19.697 -0.998 0.115  -3.382 CF   APM 12 
APM NG1  NG1  N 0 1 N N N -3.057 10.451 19.320 -2.267 -0.003 -3.118 NG1  APM 13 
APM NG2  NG2  N 0 1 N N N -5.045 9.436  20.023 -0.586 0.416  -4.662 NG2  APM 14 
APM OXT  OXT  O 0 1 N Y N -1.638 3.654  22.847 -1.889 -0.031 3.849  OXT  APM 15 
APM H    1HN  H 0 1 N N N -6.017 4.525  22.150 1.432  1.284  1.267  H    APM 16 
APM H2   2HN  H 0 1 N Y N -5.035 5.793  22.658 1.795  0.589  2.683  H2   APM 17 
APM HA   HA   H 0 1 N N N -4.099 3.021  22.204 -0.902 1.017  1.676  HA   APM 18 
APM HB2  1HB  H 0 1 N N N -3.478 3.578  20.014 0.847  -1.475 1.882  HB2  APM 19 
APM HB3  2HB  H 0 1 N N N -4.911 4.511  20.132 -0.851 -1.440 1.351  HB3  APM 20 
APM HD1  HD1  H 0 1 N N N -4.777 7.011  20.401 -1.462 -0.481 -0.789 HD1  APM 21 
APM HD2  HD2  H 0 1 N N N -1.225 4.668  19.904 2.604  -0.558 0.486  HD2  APM 22 
APM HE2  HE2  H 0 1 N N N -0.016 6.709  19.252 3.345  -0.024 -1.797 HE2  APM 23 
APM HZ   HZ   H 0 1 N N N -1.134 8.895  19.153 1.689  0.289  -3.590 HZ   APM 24 
APM HG1  HG1  H 0 1 N N N -2.078 10.418 19.605 -2.923 0.120  -3.822 HG1  APM 25 
APM HG21 1HG2 H 0 0 N N N -5.531 10.331 19.970 -1.242 0.539  -5.366 HG21 APM 26 
APM HG22 2HG2 H 0 0 N N N -5.165 9.059  20.963 0.359  0.504  -4.859 HG22 APM 27 
APM HXT  HXT  H 0 1 N Y N -0.836 3.891  23.298 -2.175 -0.242 4.749  HXT  APM 28 
# 
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 
APM N   CA   SING N N 1  
APM N   H    SING N N 2  
APM N   H2   SING N N 3  
APM CA  C    SING N N 4  
APM CA  CB   SING N N 5  
APM CA  HA   SING N N 6  
APM C   O    DOUB N N 7  
APM C   OXT  SING N N 8  
APM CB  CG   SING N N 9  
APM CB  HB2  SING N N 10 
APM CB  HB3  SING N N 11 
APM CG  CD1  DOUB Y N 12 
APM CG  CD2  SING Y N 13 
APM CD1 CE1  SING Y N 14 
APM CD1 HD1  SING N N 15 
APM CD2 CE2  DOUB Y N 16 
APM CD2 HD2  SING N N 17 
APM CE1 CZ   DOUB Y N 18 
APM CE1 CF   SING N N 19 
APM CE2 CZ   SING Y N 20 
APM CE2 HE2  SING N N 21 
APM CZ  HZ   SING N N 22 
APM CF  NG1  DOUB N N 23 
APM CF  NG2  SING N N 24 
APM NG1 HG1  SING N N 25 
APM NG2 HG21 SING N N 26 
APM NG2 HG22 SING N N 27 
APM OXT HXT  SING N N 28 
# 
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 
APM SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1cc(ccc1)C(=[N@H])N"                                                                                              
APM InChI            InChI                1.02b "InChI=1/C10H13N3O2/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H3,12,13)(H,14,15)/t8-/m0/s1/f/h12,14H,13H2/b12-9+" 
APM InChIKey         InChI                1.02b NIOKQPJRXDRREF-RPVBSSIEDT                                                                                                      
APM SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1cccc(c1)C(N)=N)C(O)=O"                                                                                             
APM SMILES           CACTVS               3.341 "N[CH](Cc1cccc(c1)C(N)=N)C(O)=O"                                                                                               
APM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=N)N)C[C@@H](C(=O)O)N"                                                                                           
APM SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=N)N)CC(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 
APM "SYSTEMATIC NAME" ACDLabs              10.04 3-carbamimidoyl-L-phenylalanine                        
APM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoic acid" 
# 
