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 2023-11-03 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 Y Y 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 Y N N 25.434 58.972 27.828 -0.235 0.409 3.406 CA IYR 2 IYR CB CB C 0 1 N N N 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 N 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 N 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 N 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 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 N 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 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 N 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 N 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 Y N Y 23.999 59.412 27.730 -0.839 0.093 4.750 C IYR 12 IYR O O O 0 1 N N N Y N Y 23.424 59.426 26.634 -0.127 -0.028 5.719 O IYR 13 IYR OXT OXT O 0 1 N Y N Y N Y 23.400 59.745 28.757 -2.168 -0.051 4.871 OXT IYR 14 IYR H H H 0 1 N N N Y Y 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 Y 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 Y 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 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 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 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 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 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 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 Y N Y 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 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" IYR InChI InChI 1.03 "InChI=1S/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" IYR InChIKey InChI 1.03 UQTZMGFTRHFAAM-ZETCQYMHSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IYR "Create component" 1999-07-08 RCSB IYR "Modify descriptor" 2011-06-04 RCSB IYR "Modify backbone" 2023-11-03 PDBE #