data_IYR
# 
_chem_comp.id                                    IYR 
_chem_comp.name                                  3-IODO-TYROSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 I 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                        307.085 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     IYR 
_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        1CF0 
_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 
IYR N   N   N 0 1 N N N 26.332 60.137 27.742 0.992  1.194  3.593  N   IYR 1  
IYR CA  CA  C 0 1 N N S 25.434 58.972 27.828 -0.235 0.409  3.406  CA  IYR 2  
IYR CB  CB  C 0 1 N N N 25.566 58.203 29.132 0.098  -0.894 2.678  CB  IYR 3  
IYR CC  CC  C 0 1 Y N N 25.897 56.930 28.599 0.702  -0.578 1.334  CC  IYR 4  
IYR CD  CD  C 0 1 Y N N 26.956 56.852 27.795 -0.112 -0.444 0.226  CD  IYR 5  
IYR CE  CE  C 0 1 Y N N 27.313 55.695 27.264 0.439  -0.150 -1.006 CE  IYR 6  
IYR IE  IE  I 0 1 N N N 28.921 55.726 26.102 -0.797 0.059  -2.684 IE  IYR 7  
IYR CF  CF  C 0 1 Y N N 26.644 54.537 27.513 1.812  0.000  -1.132 CF  IYR 8  
IYR OF  OF  O 0 1 N N N 27.071 53.317 26.907 2.358  0.285  -2.344 OF  IYR 9  
IYR CG  CG  C 0 1 Y N N 25.550 54.581 28.340 2.628  -0.139 -0.019 CG  IYR 10 
IYR CH  CH  C 0 1 Y N N 25.173 55.799 28.901 2.072  -0.428 1.211  CH  IYR 11 
IYR C   C   C 0 1 N N N 23.999 59.412 27.730 -0.839 0.093  4.750  C   IYR 12 
IYR O   O   O 0 1 N N N 23.424 59.426 26.634 -0.127 -0.028 5.719  O   IYR 13 
IYR OXT OXT O 0 1 N Y N 23.400 59.745 28.757 -2.168 -0.051 4.871  OXT IYR 14 
IYR H   H   H 0 1 N N N 26.243 60.653 26.866 1.415  1.292  2.683  H   IYR 15 
IYR H2  HN2 H 0 1 N Y N 27.300 59.859 27.901 1.618  0.626  4.144  H2  IYR 16 
IYR HA  HA  H 0 1 N N N 25.730 58.308 26.982 -0.947 0.984  2.814  HA  IYR 17 
IYR HB2 1HB H 0 1 N N N 26.272 58.623 29.885 0.810  -1.468 3.271  HB2 IYR 18 
IYR HB3 2HB H 0 1 N N N 24.688 58.239 29.818 -0.812 -1.476 2.540  HB3 IYR 19 
IYR HD  HD  H 0 1 N N N 27.544 57.756 27.566 -1.181 -0.562 0.325  HD  IYR 20 
IYR HF  HF  H 0 1 N N N 26.603 52.508 27.080 2.553  -0.561 -2.768 HF  IYR 21 
IYR HG  HG  H 0 1 N N N 24.985 53.656 28.549 3.698  -0.021 -0.114 HG  IYR 22 
IYR HH  HH  H 0 1 N N N 24.306 55.867 29.580 2.706  -0.537 2.078  HH  IYR 23 
IYR HXT HXT H 0 1 N Y N 22.493 60.022 28.695 -2.556 -0.254 5.734  HXT IYR 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 
IYR N   CA  SING N N 1  
IYR N   H   SING N N 2  
IYR N   H2  SING N N 3  
IYR CA  CB  SING N N 4  
IYR CA  C   SING N N 5  
IYR CA  HA  SING N N 6  
IYR CB  CC  SING N N 7  
IYR CB  HB2 SING N N 8  
IYR CB  HB3 SING N N 9  
IYR CC  CD  DOUB Y N 10 
IYR CC  CH  SING Y N 11 
IYR CD  CE  SING Y N 12 
IYR CD  HD  SING N N 13 
IYR CE  IE  SING N N 14 
IYR CE  CF  DOUB Y N 15 
IYR CF  OF  SING N N 16 
IYR CF  CG  SING Y N 17 
IYR OF  HF  SING N N 18 
IYR CG  CH  DOUB Y N 19 
IYR CG  HG  SING N N 20 
IYR CH  HH  SING N N 21 
IYR C   O   DOUB N N 22 
IYR C   OXT SING N N 23 
IYR 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 
IYR SMILES           ACDLabs              10.04 "Ic1cc(ccc1O)CC(C(=O)O)N"                                                                            
IYR InChI            InChI                1.02b "InChI=1/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H" 
IYR InChIKey         InChI                1.02b UQTZMGFTRHFAAM-ZJHFRXLXDH                                                                            
IYR SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O"                                                                     
IYR SMILES           CACTVS               3.341 "N[CH](Cc1ccc(O)c(I)c1)C(O)=O"                                                                       
IYR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C[C@@H](C(=O)O)N)I)O"                                                                     
IYR SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(C(=O)O)N)I)O"                                                                          
# 
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 
IYR "SYSTEMATIC NAME" ACDLabs              10.04 3-iodo-L-tyrosine                                        
IYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoic acid" 
# 
