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 ? ##