data_PHI
# 
_chem_comp.id                                    PHI 
_chem_comp.name                                  IODO-PHENYLALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 I 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                     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                        291.086 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     PHI 
_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        1CZI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PHI N   N   N 0 1 N N N 89.411 12.956 33.475 1.332  0.934  3.396  N   PHI 1  
PHI CA  CA  C 0 1 N N S 88.769 14.287 33.571 -0.008 0.450  3.750  CA  PHI 2  
PHI CB  CB  C 0 1 N N N 88.535 14.653 35.020 -0.289 -0.859 3.012  CB  PHI 3  
PHI CG  CG  C 0 1 Y N N 87.540 13.845 35.841 -0.216 -0.625 1.525  CG  PHI 4  
PHI CD1 CD1 C 0 1 Y N N 87.921 12.755 36.628 0.985  -0.777 0.860  CD1 PHI 5  
PHI CD2 CD2 C 0 1 Y N N 86.175 14.142 35.889 -1.353 -0.263 0.827  CD2 PHI 6  
PHI CE1 CE1 C 0 1 Y N N 86.991 12.029 37.379 1.052  -0.562 -0.503 CE1 PHI 7  
PHI CE2 CE2 C 0 1 Y N N 85.265 13.415 36.645 -1.285 -0.043 -0.535 CE2 PHI 8  
PHI CZ  CZ  C 0 1 Y N N 85.625 12.318 37.437 -0.083 -0.195 -1.202 CZ  PHI 9  
PHI I   I   I 0 1 N N N 84.721 11.611 38.165 0.017  0.130  -3.269 I   PHI 10 
PHI C   C   C 0 1 N N N 89.665 15.290 32.853 -0.081 0.216  5.237  C   PHI 11 
PHI O   O   O 0 1 N N N 90.893 15.161 32.923 0.911  -0.105 5.847  O   PHI 12 
PHI OXT OXT O 0 1 N Y N 89.125 16.244 32.120 -1.248 0.364  5.883  OXT PHI 13 
PHI H   1HN H 0 1 N N N 89.568 12.709 32.498 1.368  0.977  2.388  H   PHI 14 
PHI H2  2HN H 0 1 N Y N 88.877 12.239 33.967 1.983  0.216  3.678  H2  PHI 15 
PHI HA  HA  H 0 1 N N N 87.766 14.285 33.082 -0.750 1.195  3.463  HA  PHI 16 
PHI HB2 1HB H 0 1 N N N 89.515 14.656 35.550 0.452  -1.604 3.299  HB2 PHI 17 
PHI HB3 2HB H 0 1 N N N 88.252 15.730 35.075 -1.284 -1.218 3.275  HB3 PHI 18 
PHI HD1 HD1 H 0 1 N N N 88.983 12.460 36.657 1.871  -1.064 1.406  HD1 PHI 19 
PHI HD2 HD2 H 0 1 N N N 85.796 14.994 35.299 -2.292 -0.144 1.347  HD2 PHI 20 
PHI HE1 HE1 H 0 1 N N N 87.359 11.170 37.965 1.991  -0.680 -1.023 HE1 PHI 21 
PHI HE2 HE2 H 0 1 N N N 84.206 13.723 36.615 -2.172 0.244  -1.081 HE2 PHI 22 
PHI HXT HXT H 0 1 N Y N 89.683 16.869 31.672 -1.294 0.213  6.837  HXT PHI 23 
# 
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 
PHI N   CA  SING N N 1  
PHI N   H   SING N N 2  
PHI N   H2  SING N N 3  
PHI CA  CB  SING N N 4  
PHI CA  C   SING N N 5  
PHI CA  HA  SING N N 6  
PHI CB  CG  SING N N 7  
PHI CB  HB2 SING N N 8  
PHI CB  HB3 SING N N 9  
PHI CG  CD1 DOUB Y N 10 
PHI CG  CD2 SING Y N 11 
PHI CD1 CE1 SING Y N 12 
PHI CD1 HD1 SING N N 13 
PHI CD2 CE2 DOUB Y N 14 
PHI CD2 HD2 SING N N 15 
PHI CE1 CZ  DOUB Y N 16 
PHI CE1 HE1 SING N N 17 
PHI CE2 CZ  SING Y N 18 
PHI CE2 HE2 SING N N 19 
PHI CZ  I   SING N N 20 
PHI C   O   DOUB N N 21 
PHI C   OXT SING N N 22 
PHI OXT HXT SING N N 23 
# 
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 
PHI SMILES           ACDLabs              10.04 "Ic1ccc(cc1)CC(C(=O)O)N"                                                                       
PHI InChI            InChI                1.02b "InChI=1/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H" 
PHI InChIKey         InChI                1.02b PZNQZSRPDOEBMS-QAXLLPJCDX                                                                      
PHI SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(I)cc1)C(O)=O"                                                                  
PHI SMILES           CACTVS               3.341 "N[CH](Cc1ccc(I)cc1)C(O)=O"                                                                    
PHI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)I"                                                                  
PHI SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)I"                                                                       
# 
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 
PHI "SYSTEMATIC NAME" ACDLabs              10.04 4-iodo-L-phenylalanine                        
PHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-iodophenyl)propanoic acid" 
# 
