data_IYT
#

_chem_comp.id                                   IYT
_chem_comp.name                                 "N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE"
_chem_comp.type                                 "D-PEPTIDE LINKING"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C15 H18 I2 N2 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "THREONINE DERIVATIVE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-03-03
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       576.122
_chem_comp.one_letter_code                      T
_chem_comp.three_letter_code                    IYT
_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       1SDW
_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
IYT  CAN   CAN   C  0  1  N  N  N  48.785  23.335  41.353   0.896  -4.292  -1.401  CAN   IYT   1  
IYT  CN    CN    C  0  1  N  N  N  47.270  23.489  41.330   1.500  -3.072  -0.754  CN    IYT   2  
IYT  ON    ON    O  0  1  N  N  N  46.600  22.787  40.558   2.065  -3.169   0.314  ON    IYT   3  
IYT  N     N     N  0  1  N  N  N  46.718  24.363  42.182   1.412  -1.873  -1.363  N     IYT   4  
IYT  CA    CA    C  0  1  N  N  S  45.282  24.575  42.154   2.000  -0.687  -0.734  CA    IYT   5  
IYT  CB    CB    C  0  1  N  N  N  44.566  23.629  43.129   1.347  -0.457   0.630  CB    IYT   6  
IYT  CG    CG    C  0  1  Y  N  N  44.713  23.893  44.605  -0.111  -0.127   0.440  CG    IYT   7  
IYT  CD1   CD1   C  0  1  Y  N  N  43.627  24.362  45.343  -1.051  -1.140   0.419  CD1   IYT   8  
IYT  CE1   CE1   C  0  1  Y  N  N  43.685  24.497  46.717  -2.389  -0.840   0.245  CE1   IYT   9  
IYT  CD2   CD2   C  0  1  Y  N  N  45.888  23.574  45.286  -0.507   1.190   0.293  CD2   IYT  10  
IYT  CE2   CE2   C  0  1  Y  N  N  45.972  23.707  46.673  -1.843   1.495   0.113  CE2   IYT  11  
IYT  CZ    CZ    C  0  1  Y  N  N  44.854  24.164  47.393  -2.788   0.480   0.091  CZ    IYT  12  
IYT  OH    OH    O  0  1  N  N  N  44.868  24.241  48.767  -4.103   0.778  -0.080  OH    IYT  13  
IYT  I1    I1    I  0  1  N  N  N  42.044  25.215  47.741  -3.813  -2.377   0.213  I1    IYT  14  
IYT  I2    I2    I  0  1  N  N  N  47.744  23.264  47.639  -2.440   3.490  -0.117  I2    IYT  15  
IYT  C     C     C  0  1  N  N  N  44.878  26.038  42.341   3.481  -0.896  -0.554  C     IYT  16  
IYT  O     O     O  0  1  N  N  N  45.677  26.872  42.789   3.941  -2.018  -0.564  O     IYT  17  
IYT  NT    NT    N  0  1  N  N  N  43.637  26.336  41.947   4.295   0.164  -0.380  NT    IYT  18  
IYT  CAT   CAT   C  0  1  N  N  R  43.058  27.681  41.964   5.735  -0.039  -0.205  CAT   IYT  19  
IYT  CBT   CBT   C  0  1  N  N  R  43.211  28.390  43.327   6.034  -0.324   1.268  CBT   IYT  20  
IYT  OGT   OGT   O  0  1  N  N  N  42.393  27.741  44.307   5.717   0.830   2.050  OGT   IYT  21  
IYT  CGT   CGT   C  0  1  N  N  N  42.776  29.850  43.206   7.518  -0.659   1.432  CGT   IYT  22  
IYT  CT    CT    C  0  1  N  N  N  41.570  27.591  41.592   6.474   1.201  -0.637  CT    IYT  23  
IYT  OX1   OX1   O  0  1  N  N  N  41.004  28.606  41.134   7.814   1.244  -0.564  OX1   IYT  24  
IYT  OX2   OX2   O  0  1  N  N  N  40.997  26.484  41.749   5.860   2.157  -1.049  OX2   IYT  25  
IYT  HAN1  1HAN  H  0  0  N  N  N  49.174  23.473  40.317   0.435  -4.010  -2.348  HAN1  IYT  26  
IYT  HAN2  2HAN  H  0  0  N  N  N  49.387  23.966  42.047   1.676  -5.031  -1.582  HAN2  IYT  27  
IYT  HAN3  3HAN  H  0  0  N  N  N  49.032  22.264  41.539   0.139  -4.716  -0.741  HAN3  IYT  28  
IYT  H     HN    H  0  1  N  N  N  47.357  24.841  42.818   0.960  -1.795  -2.218  H     IYT  29  
IYT  HA    HA    H  0  1  N  N  N  44.939  24.317  41.125   1.830   0.183  -1.369  HA    IYT  30  
IYT  HB2   1HB   H  0  1  N  N  N  44.874  22.579  42.913   1.439  -1.360   1.234  HB2   IYT  31  
IYT  HB3   2HB   H  0  1  N  N  N  43.482  23.589  42.871   1.844   0.370   1.136  HB3   IYT  32  
IYT  HD1   HD1   H  0  1  N  N  N  42.693  24.635  44.824  -0.740  -2.168   0.539  HD1   IYT  33  
IYT  HD2   HD2   H  0  1  N  N  N  46.763  23.212  44.720   0.230   1.979   0.311  HD2   IYT  34  
IYT  HH    HOH   H  0  1  N  N  N  45.667  24.014  49.229  -4.476   0.915   0.802  HH    IYT  35  
IYT  HNT   HNT   H  0  1  N  N  N  43.120  25.518  41.626   3.927   1.062  -0.372  HNT   IYT  36  
IYT  HAT   HAT   H  0  1  N  N  N  43.619  28.294  41.220   6.060  -0.885  -0.811  HAT   IYT  37  
IYT  HBT   HBT   H  0  1  N  N  N  44.281  28.342  43.638   5.432  -1.168   1.605  HBT   IYT  38  
IYT  HGT   HGT   H  0  1  N  N  N  42.487  28.177  45.146   5.920   0.608   2.970  HGT   IYT  39  
IYT  HGT1  1HGT  H  0  0  N  N  N  41.743  29.946  42.798   7.731  -0.861   2.482  HGT1  IYT  40  
IYT  HGT2  2HGT  H  0  0  N  N  N  42.887  30.362  44.190   7.760  -1.538   0.836  HGT2  IYT  41  
IYT  HGT3  3HGT  H  0  0  N  N  N  43.322  30.383  42.393   8.120   0.185   1.096  HGT3  IYT  42  
IYT  HX1   HX1   H  0  1  N  N  N  40.084  28.550  40.904   8.288   2.040  -0.841  HX1   IYT  43  
#   #
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
IYT  CAN  CN    SING  N  N   1  
IYT  CAN  HAN1  SING  N  N   2  
IYT  CAN  HAN2  SING  N  N   3  
IYT  CAN  HAN3  SING  N  N   4  
IYT  CN   ON    DOUB  N  N   5  
IYT  CN   N     SING  N  N   6  
IYT  N    CA    SING  N  N   7  
IYT  N    H     SING  N  N   8  
IYT  CA   CB    SING  N  N   9  
IYT  CA   C     SING  N  N  10  
IYT  CA   HA    SING  N  N  11  
IYT  CB   CG    SING  N  N  12  
IYT  CB   HB2   SING  N  N  13  
IYT  CB   HB3   SING  N  N  14  
IYT  CG   CD1   DOUB  Y  N  15  
IYT  CG   CD2   SING  Y  N  16  
IYT  CD1  CE1   SING  Y  N  17  
IYT  CD1  HD1   SING  N  N  18  
IYT  CE1  CZ    DOUB  Y  N  19  
IYT  CE1  I1    SING  N  N  20  
IYT  CD2  CE2   DOUB  Y  N  21  
IYT  CD2  HD2   SING  N  N  22  
IYT  CE2  CZ    SING  Y  N  23  
IYT  CE2  I2    SING  N  N  24  
IYT  CZ   OH    SING  N  N  25  
IYT  OH   HH    SING  N  N  26  
IYT  C    O     DOUB  N  N  27  
IYT  C    NT    SING  N  N  28  
IYT  NT   CAT   SING  N  N  29  
IYT  NT   HNT   SING  N  N  30  
IYT  CAT  CBT   SING  N  N  31  
IYT  CAT  CT    SING  N  N  32  
IYT  CAT  HAT   SING  N  N  33  
IYT  CBT  OGT   SING  N  N  34  
IYT  CBT  CGT   SING  N  N  35  
IYT  CBT  HBT   SING  N  N  36  
IYT  OGT  HGT   SING  N  N  37  
IYT  CGT  HGT1  SING  N  N  38  
IYT  CGT  HGT2  SING  N  N  39  
IYT  CGT  HGT3  SING  N  N  40  
IYT  CT   OX1   SING  N  N  41  
IYT  CT   OX2   DOUB  N  N  42  
IYT  OX1  HX1   SING  N  N  43  
#   #
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
IYT  SMILES            ACDLabs               10.04  "Ic1cc(cc(I)c1O)CC(C(=O)NC(C(=O)O)C(O)C)NC(=O)C"  
IYT  SMILES_CANONICAL  CACTVS                3.341  "C[C@@H](O)[C@@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O"  
IYT  SMILES            CACTVS                3.341  "C[CH](O)[CH](NC(=O)[CH](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O"  
IYT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[C@H]([C@H](C(=O)O)NC(=O)[C@H](Cc1cc(c(c(c1)I)O)I)NC(=O)C)O"  
IYT  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C(C(=O)O)NC(=O)C(Cc1cc(c(c(c1)I)O)I)NC(=O)C)O"  
IYT  InChI             InChI                 1.03   "InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1"  
IYT  InChIKey          InChI                 1.03   TWMKRGDZEJLDDH-LKXWSVAYSA-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
IYT  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-acetyl-3,5-diiodo-L-tyrosyl-D-allothreonine"  
IYT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R,3R)-2-[[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoyl]amino]-3-hydroxy-butanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
IYT  "Create component"   2004-03-03  RCSB  
IYT  "Modify descriptor"  2011-06-04  RCSB  
IYT  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     IYT
_pdbx_chem_comp_synonyms.name        "THREONINE DERIVATIVE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
