data_T44
# 
_chem_comp.id                                    T44 
_chem_comp.name                                  "3,5,3',5'-TETRAIODO-L-THYRONINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 I4 N O4" 
_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                    2008-10-14 
_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                        776.870 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T44 
_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        2ROX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
T44 C1     C1     C 0 1 Y N N 22.072 44.415 31.791 -0.110 -0.226 3.639  C1     T44 1  
T44 C2     C2     C 0 1 Y N N 21.091 44.943 30.929 1.137  -0.104 3.057  C2     T44 2  
T44 C3     C3     C 0 1 Y N N 20.790 44.233 29.793 1.281  0.573  1.861  C3     T44 3  
T44 C4     C4     C 0 1 Y N N 21.401 43.051 29.443 0.170  1.132  1.245  C4     T44 4  
T44 C5     C5     C 0 1 Y N N 22.364 42.543 30.306 -1.081 1.008  1.831  C5     T44 5  
T44 C6     C6     C 0 1 Y N N 22.676 43.242 31.468 -1.219 0.324  3.024  C6     T44 6  
T44 C7     C7     C 0 1 N N N 22.515 45.088 33.083 -0.263 -0.966 4.943  C7     T44 7  
T44 C8     C8     C 0 1 N N S 21.536 45.416 34.191 -0.098 0.011  6.107  C8     T44 8  
T44 C9     C9     C 0 1 N N N 20.429 44.322 34.361 -0.250 -0.728 7.411  C9     T44 9  
T44 "C1'"  "C1'"  C 0 1 Y N N 21.515 42.507 27.011 0.151  0.883  -0.922 "C1'"  T44 10 
T44 "C2'"  "C2'"  C 0 1 Y N N 22.368 43.496 26.769 0.241  1.276  -2.250 "C2'"  T44 11 
T44 "C3'"  "C3'"  C 0 1 Y N N 22.905 43.648 25.486 0.082  0.345  -3.258 "C3'"  T44 12 
T44 "C4'"  "C4'"  C 0 1 Y N N 22.596 42.815 24.399 -0.166 -0.982 -2.943 "C4'"  T44 13 
T44 "C5'"  "C5'"  C 0 1 Y N N 21.693 41.791 24.716 -0.255 -1.375 -1.616 "C5'"  T44 14 
T44 "C6'"  "C6'"  C 0 1 Y N N 21.133 41.605 25.996 -0.091 -0.445 -0.607 "C6'"  T44 15 
T44 N8     N8     N 0 1 N N N 22.347 45.437 35.454 1.235  0.625  6.046  N8     T44 16 
T44 O4     O4     O 0 1 N N N 21.022 42.399 28.296 0.307  1.799  0.069  O4     T44 17 
T44 "O4'"  "O4'"  O 0 1 N N N 23.113 42.973 23.188 -0.322 -1.899 -3.936 "O4'"  T44 18 
T44 O9     O9     O 0 1 N N N 20.782 43.144 34.443 0.716  -1.214 7.947  O9     T44 19 
T44 O10    O10    O 0 1 N N N 19.253 44.733 34.400 -1.462 -0.847 7.977  O10    T44 20 
T44 I3     I3     I 0 1 N N N 19.352 44.975 28.475 3.172  0.757  0.980  I3     T44 21 
T44 "I3'"  "I3'"  I 0 1 N N N 24.240 45.244 25.216 0.217  0.939  -5.263 "I3'"  T44 22 
T44 I5     I5     I 0 1 N N N 23.373 40.765 29.944 -2.761 1.849  0.905  I5     T44 23 
T44 "I5'"  "I5'"  I 0 1 N N N 21.169 40.464 23.191 -0.630 -3.381 -1.140 "I5'"  T44 24 
T44 H2     H2     H 0 1 N N N 20.569 45.892 31.139 2.001  -0.539 3.537  H2     T44 25 
T44 H6     H6     H 0 1 N N N 23.435 42.848 32.164 -2.193 0.227  3.481  H6     T44 26 
T44 H71    1H7    H 0 1 N N N 23.334 44.473 33.523 0.497  -1.744 5.011  H71    T44 27 
T44 H72    2H7    H 0 1 N N N 23.049 46.028 32.811 -1.252 -1.422 4.988  H72    T44 28 
T44 H8     H8     H 0 1 N N N 21.023 46.378 33.957 -0.859 0.789  6.039  H8     T44 29 
T44 "H2'"  "H2'"  H 0 1 N N N 22.621 44.168 27.605 0.434  2.310  -2.495 "H2'"  T44 30 
T44 "H6'"  "H6'"  H 0 1 N N N 20.423 40.784 26.195 -0.160 -0.751 0.425  "H6'"  T44 31 
T44 HN81   1HN8   H 0 0 N N N 21.687 45.657 36.200 1.904  -0.127 6.112  HN81   T44 32 
T44 HN82   2HN8   H 0 0 N N N 23.147 46.067 35.415 1.331  1.018  5.122  HN82   T44 33 
T44 "HO4'" "'HO4" H 0 0 N N N 22.903 42.409 22.452 0.556  -2.255 -4.128 "HO4'" T44 34 
T44 HO1    HO1    H 0 1 N N N 18.581 44.069 34.503 -1.560 -1.322 8.814  HO1    T44 35 
# 
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 
T44 C1    C2     DOUB Y N 1  
T44 C1    C6     SING Y N 2  
T44 C1    C7     SING N N 3  
T44 C2    C3     SING Y N 4  
T44 C2    H2     SING N N 5  
T44 C3    C4     DOUB Y N 6  
T44 C3    I3     SING N N 7  
T44 C4    C5     SING Y N 8  
T44 C4    O4     SING N N 9  
T44 C5    C6     DOUB Y N 10 
T44 C5    I5     SING N N 11 
T44 C6    H6     SING N N 12 
T44 C7    C8     SING N N 13 
T44 C7    H71    SING N N 14 
T44 C7    H72    SING N N 15 
T44 C8    C9     SING N N 16 
T44 C8    N8     SING N N 17 
T44 C8    H8     SING N N 18 
T44 C9    O9     DOUB N N 19 
T44 C9    O10    SING N N 20 
T44 "C1'" "C2'"  DOUB Y N 21 
T44 "C1'" "C6'"  SING Y N 22 
T44 "C1'" O4     SING N N 23 
T44 "C2'" "C3'"  SING Y N 24 
T44 "C2'" "H2'"  SING N N 25 
T44 "C3'" "C4'"  DOUB Y N 26 
T44 "C3'" "I3'"  SING N N 27 
T44 "C4'" "C5'"  SING Y N 28 
T44 "C4'" "O4'"  SING N N 29 
T44 "C5'" "C6'"  DOUB Y N 30 
T44 "C5'" "I5'"  SING N N 31 
T44 "C6'" "H6'"  SING N N 32 
T44 N8    HN81   SING N N 33 
T44 N8    HN82   SING N N 34 
T44 "O4'" "HO4'" SING N N 35 
T44 O10   HO1    SING N N 36 
# 
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 
T44 SMILES           ACDLabs              10.04 O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2                                                                                               
T44 InChI            InChI                1.02b InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/f/h22H 
T44 InChIKey         InChI                1.02b XUIIKFGFIJCVMT-LXHGQMKLDQ                                                                                                                   
T44 SMILES_CANONICAL CACTVS               3.341 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O                                                                                          
T44 SMILES           CACTVS               3.341 N[CH](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O                                                                                            
T44 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N                                                                                          
T44 SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)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 
T44 "SYSTEMATIC NAME" ACDLabs              10.04 O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine                                
T44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid" 
# 
