data_IAM
# 
_chem_comp.id                                    IAM 
_chem_comp.name                                  "4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C13 H20 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-19 
_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                        236.310 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     IAM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XXZ 
_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 
IAM N    N    N 0 1 N N N 3.256  5.043  1.497  -0.144 -1.789 0.316  N    IAM 1  
IAM CA   CA   C 0 1 N N S 2.363  5.819  0.653  1.036  -2.137 1.066  CA   IAM 2  
IAM CB   CB   C 0 1 N N N 2.353  5.149  -0.722 1.484  -0.975 1.962  CB   IAM 3  
IAM CG   CG   C 0 1 Y N N 1.230  5.633  -1.641 2.940  -1.060 2.353  CG   IAM 4  
IAM CD1  CD1  C 0 1 Y N N 0.812  4.851  -2.673 3.295  -1.737 3.508  CD1  IAM 5  
IAM CE1  CE1  C 0 1 Y N N -0.231 5.300  -3.527 4.640  -1.816 3.869  CE1  IAM 6  
IAM CZ   CZ   C 0 1 Y N N -0.810 6.511  -3.313 5.612  -1.215 3.070  CZ   IAM 7  
IAM CE2  CE2  C 0 1 Y N N -0.394 7.293  -2.280 5.240  -0.536 1.909  CE2  IAM 8  
IAM CD2  CD2  C 0 1 Y N N 0.650  6.843  -1.426 3.895  -0.458 1.549  CD2  IAM 9  
IAM CT   CT   C 0 1 N N N -1.941 6.997  -4.237 7.051  -1.300 3.455  CT   IAM 10 
IAM NH   NH   N 0 1 N N N -1.357 7.655  -5.425 7.700  -2.459 2.897  NH   IAM 11 
IAM CI   CI   C 0 1 N N N -1.751 9.037  -5.774 9.105  -2.531 3.294  CI   IAM 12 
IAM CK1  CK1  C 0 1 N N N -0.707 9.642  -6.732 9.835  -1.302 2.772  CK1  IAM 13 
IAM CK2  CK2  C 0 1 N N N -1.829 9.887  -4.495 9.706  -3.818 2.748  CK2  IAM 14 
IAM C    C    C 0 1 N N N 0.941  5.823  1.216  0.803  -3.383 1.908  C    IAM 15 
IAM O    O    O 0 1 N N N 0.522  6.790  1.849  -0.276 -3.645 2.428  O    IAM 16 
IAM OXT  OXT  O 0 1 N Y N ?      ?      ?      1.882  -4.192 2.036  OXT  IAM 17 
IAM HN2  HN2  H 0 1 N N N 2.727  4.719  2.281  -0.247 -2.138 -0.622 HN2  IAM 18 
IAM H    H    H 0 1 N N N 4.046  5.544  1.850  -0.738 -1.051 0.655  H    IAM 19 
IAM HA   HA   H 0 1 N N N 2.745  6.839  0.632  1.804  -2.390 0.327  HA   IAM 20 
IAM HB   HB   H 0 1 N N N 2.261  4.072  -0.590 1.324  -0.015 1.454  HB   IAM 21 
IAM HB1  1HB  H 0 1 N N N 3.310  5.330  -1.210 0.860  -0.931 2.865  HB1  IAM 22 
IAM HD1  HD1  H 0 1 N N N 1.278  3.881  -2.845 2.544  -2.209 4.137  HD1  IAM 23 
IAM HE1  HE1  H 0 1 N N N -0.567 4.674  -4.354 4.921  -2.346 4.775  HE1  IAM 24 
IAM HE2  HE2  H 0 1 N N N -0.860 8.262  -2.107 5.991  -0.066 1.281  HE2  IAM 25 
IAM HD2  HD2  H 0 1 N N N 0.985  7.469  -0.600 3.614  0.073  0.643  HD2  IAM 26 
IAM HT1  1HT  H 0 1 N N N -2.560 7.694  -3.708 7.605  -0.414 3.114  HT1  IAM 27 
IAM HT2  2HT  H 0 1 N N N -2.534 6.160  -4.548 7.173  -1.349 4.546  HT2  IAM 28 
IAM HH   HH   H 0 1 N N N -0.673 7.150  -6.008 7.653  -2.429 1.873  HH   IAM 29 
IAM HI   HI   H 0 1 N N N -2.708 9.024  -6.254 9.147  -2.545 4.389  HI   IAM 30 
IAM HK11 1HK1 H 0 0 N N N 0.250  9.655  -6.253 10.889 -1.319 3.069  HK11 IAM 31 
IAM HK12 2HK1 H 0 0 N N N -0.653 9.050  -7.621 9.789  -1.244 1.679  HK12 IAM 32 
IAM HK13 3HK1 H 0 0 N N N -0.993 10.642 -6.986 9.385  -0.385 3.169  HK13 IAM 33 
IAM HK21 1HK2 H 0 0 N N N -2.554 9.467  -3.831 9.164  -4.691 3.127  HK21 IAM 34 
IAM HK22 2HK2 H 0 0 N N N -0.874 9.901  -4.015 10.756 -3.915 3.045  HK22 IAM 35 
IAM HK23 3HK2 H 0 0 N N N -2.115 10.888 -4.747 9.657  -3.849 1.654  HK23 IAM 36 
IAM HXT  HXT  H 0 1 N Y N -0.883 0.003  0.350  1.731  -4.998 2.574  HXT  IAM 37 
# 
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 
IAM N   CA   SING N N 1  
IAM N   HN2  SING N N 2  
IAM N   H    SING N N 3  
IAM CA  CB   SING N N 4  
IAM CA  C    SING N N 5  
IAM CA  HA   SING N N 6  
IAM CB  CG   SING N N 7  
IAM CB  HB   SING N N 8  
IAM CB  HB1  SING N N 9  
IAM CG  CD1  DOUB Y N 10 
IAM CG  CD2  SING Y N 11 
IAM CD1 CE1  SING Y N 12 
IAM CD1 HD1  SING N N 13 
IAM CE1 CZ   DOUB Y N 14 
IAM CE1 HE1  SING N N 15 
IAM CZ  CE2  SING Y N 16 
IAM CZ  CT   SING N N 17 
IAM CE2 CD2  DOUB Y N 18 
IAM CE2 HE2  SING N N 19 
IAM CD2 HD2  SING N N 20 
IAM CT  NH   SING N N 21 
IAM CT  HT1  SING N N 22 
IAM CT  HT2  SING N N 23 
IAM NH  CI   SING N N 24 
IAM NH  HH   SING N N 25 
IAM CI  CK1  SING N N 26 
IAM CI  CK2  SING N N 27 
IAM CI  HI   SING N N 28 
IAM CK1 HK11 SING N N 29 
IAM CK1 HK12 SING N N 30 
IAM CK1 HK13 SING N N 31 
IAM CK2 HK21 SING N N 32 
IAM CK2 HK22 SING N N 33 
IAM CK2 HK23 SING N N 34 
IAM C   O    DOUB N N 35 
IAM C   OXT  SING N N 36 
IAM OXT HXT  SING N N 37 
# 
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 
IAM SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1ccc(cc1)CNC(C)C"                                                                                              
IAM InChI            InChI                1.02b "InChI=1/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1/f/h16H" 
IAM InChIKey         InChI                1.02b RXWNCPQKMXQDHN-IUOHOOLQDC                                                                                                   
IAM SMILES_CANONICAL CACTVS               3.341 "CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1"                                                                                          
IAM SMILES           CACTVS               3.341 "CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1"                                                                                           
IAM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N"                                                                                         
IAM SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)NCc1ccc(cc1)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 
IAM "SYSTEMATIC NAME" ACDLabs              10.04 "4-{[(1-methylethyl)amino]methyl}-L-phenylalanine"                  
IAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid" 
# 
