data_TYI
# 
_chem_comp.id                                    TYI 
_chem_comp.name                                  3,5-DIIODOTYROSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H9 I2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_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                        432.982 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     TYI 
_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        2AXE 
_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 
TYI N   N   N 0 1 N N N 13.939 18.800 29.191 0.666  1.175  3.609  N   TYI 1  
TYI CA  CA  C 0 1 N N S 14.463 18.037 30.315 -0.575 0.409  3.773  CA  TYI 2  
TYI CB  CB  C 0 1 N N N 14.056 16.568 30.164 -0.475 -0.899 2.987  CB  TYI 3  
TYI CG  CG  C 0 1 Y N N 12.562 16.370 30.203 -0.262 -0.593 1.527  CG  TYI 4  
TYI CD1 CD1 C 0 1 Y N N 11.811 16.344 29.032 1.020  -0.465 1.029  CD1 TYI 5  
TYI CE1 CE1 C 0 1 Y N N 10.455 16.163 29.126 1.218  -0.184 -0.309 CE1 TYI 6  
TYI CD2 CD2 C 0 1 Y N N 11.897 16.214 31.409 -1.351 -0.448 0.687  CD2 TYI 7  
TYI CE2 CE2 C 0 1 Y N N 10.526 16.033 31.484 -1.159 -0.161 -0.651 CE2 TYI 8  
TYI CZ  CZ  C 0 1 Y N N 9.797  16.010 30.316 0.127  -0.031 -1.153 CZ  TYI 9  
TYI OH  OH  O 0 1 N N N 8.433  15.827 30.349 0.319  0.244  -2.470 OH  TYI 10 
TYI C   C   C 0 1 N N N 15.978 18.124 30.406 -0.788 0.103  5.233  C   TYI 11 
TYI O   O   O 0 1 N N N 16.676 17.173 30.037 0.161  -0.029 5.968  O   TYI 12 
TYI OXT OXT O 0 1 N Y N 16.462 19.261 30.888 -2.033 -0.022 5.718  OXT TYI 13 
TYI I1  I1  I 0 1 N N N 9.263  16.273 27.404 3.163  0.010  -1.063 I1  TYI 14 
TYI I2  I2  I 0 1 N N N 9.618  14.987 33.441 -2.808 0.066  -1.921 I2  TYI 15 
TYI H   1HN H 0 1 N N N 14.210 19.778 29.291 0.822  1.266  2.617  H   TYI 16 
TYI H2  2HN H 0 1 N Y N 12.930 18.687 29.083 1.412  0.597  3.968  H2  TYI 17 
TYI HA  HA  H 0 1 N N N 14.035 18.472 31.248 -1.415 0.994  3.399  HA  TYI 18 
TYI HB2 1HB H 0 1 N N N 14.493 16.125 29.239 0.364  -1.485 3.362  HB2 TYI 19 
TYI HB3 2HB H 0 1 N N N 14.563 15.932 30.926 -1.397 -1.468 3.109  HB3 TYI 20 
TYI HD1 HD1 H 0 1 N N N 12.284 16.465 28.043 1.869  -0.584 1.686  HD1 TYI 21 
TYI HD2 HD2 H 0 1 N N N 12.481 16.234 32.344 -2.352 -0.549 1.079  HD2 TYI 22 
TYI HH  HOH H 0 1 N N N 7.976  15.720 31.175 0.377  -0.605 -2.928 HH  TYI 23 
TYI HXT HXT H 0 1 N Y N 17.408 19.315 30.944 -2.170 -0.218 6.655  HXT TYI 24 
# 
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 
TYI N   CA  SING N N 1  
TYI N   H   SING N N 2  
TYI N   H2  SING N N 3  
TYI CA  CB  SING N N 4  
TYI CA  C   SING N N 5  
TYI CA  HA  SING N N 6  
TYI CB  CG  SING N N 7  
TYI CB  HB2 SING N N 8  
TYI CB  HB3 SING N N 9  
TYI CG  CD1 DOUB Y N 10 
TYI CG  CD2 SING Y N 11 
TYI CD1 CE1 SING Y N 12 
TYI CD1 HD1 SING N N 13 
TYI CE1 CZ  DOUB Y N 14 
TYI CE1 I1  SING N N 15 
TYI CD2 CE2 DOUB Y N 16 
TYI CD2 HD2 SING N N 17 
TYI CE2 CZ  SING Y N 18 
TYI CE2 I2  SING N N 19 
TYI CZ  OH  SING N N 20 
TYI OH  HH  SING N N 21 
TYI C   O   DOUB N N 22 
TYI C   OXT SING N N 23 
TYI OXT HXT SING N N 24 
# 
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 
TYI SMILES           ACDLabs              10.04 "Ic1cc(cc(I)c1O)CC(C(=O)O)N"                                                                            
TYI InChI            InChI                1.02b "InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H" 
TYI InChIKey         InChI                1.02b NYPYHUZRZVSYKL-AQCWBKAUDR                                                                               
TYI SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O"                                                                     
TYI SMILES           CACTVS               3.341 "N[CH](Cc1cc(I)c(O)c(I)c1)C(O)=O"                                                                       
TYI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1I)O)I)C[C@@H](C(=O)O)N"                                                                     
TYI SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1I)O)I)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 
TYI "SYSTEMATIC NAME" ACDLabs              10.04 3,5-diiodo-L-tyrosine                                        
TYI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid" 
# 
