data_OTY # _chem_comp.id OTY _chem_comp.name 2-hydroxy-L-tyrosine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-21 _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 197.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OTY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4JYF _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 OTY OD1 OD1 O 0 1 N N N N N N 33.007 9.063 25.563 0.532 -2.064 -0.552 OD1 OTY 1 OTY N N N 0 1 N N N Y Y N 30.443 8.588 26.684 -1.517 -1.173 1.036 N OTY 2 OTY CA CA C 0 1 N N S Y N N 29.604 8.840 25.506 -1.769 0.157 0.466 CA OTY 3 OTY C C C 0 1 N N N Y N Y 28.763 7.644 25.100 -3.234 0.295 0.140 C OTY 4 OTY O O O 0 1 N N N Y N Y 27.898 7.750 24.229 -3.919 -0.691 0.012 O OTY 5 OTY CB CB C 0 1 N N N N N N 30.537 9.132 24.315 -0.944 0.329 -0.812 CB OTY 6 OTY CG CG C 0 1 Y N N N N N 31.434 10.356 24.437 0.523 0.313 -0.468 CG OTY 7 OTY CD1 CD1 C 0 1 Y N N N N N 32.672 10.280 25.061 1.196 -0.895 -0.355 CD1 OTY 8 OTY CD2 CD2 C 0 1 Y N N N N N 30.996 11.581 23.900 1.199 1.503 -0.272 CD2 OTY 9 OTY CE1 CE1 C 0 1 Y N N N N N 33.470 11.432 25.143 2.546 -0.908 -0.039 CE1 OTY 10 OTY CE2 CE2 C 0 1 Y N N N N N 31.781 12.722 23.990 2.544 1.492 0.042 CE2 OTY 11 OTY CZ CZ C 0 1 Y N N N N N 33.049 12.647 24.593 3.220 0.286 0.162 CZ OTY 12 OTY OH OH O 0 1 N N N N N N 33.864 13.753 24.697 4.543 0.276 0.472 OH OTY 13 OTY OXT O1 O 0 1 N Y N Y N Y 29.032 6.481 25.692 -3.777 1.514 -0.006 O1 OTY 14 OTY H1 H1 H 0 1 N N N N N N 33.865 9.112 25.967 0.541 -2.371 -1.469 H1 OTY 15 OTY H2 H2 H 0 1 N Y N Y Y N 29.860 8.395 27.474 -2.000 -1.287 1.915 H2 OTY 16 OTY H H3 H 0 1 N N N Y Y N 31.037 7.803 26.508 -1.773 -1.900 0.385 H3 OTY 17 OTY HA H5 H 0 1 N N N Y N N 28.952 9.709 25.680 -1.483 0.922 1.188 H5 OTY 18 OTY H6 H6 H 0 1 N N N N N N 29.908 9.267 23.423 -1.165 -0.488 -1.499 H6 OTY 19 OTY H7 H7 H 0 1 N N N N N N 31.186 8.255 24.176 -1.197 1.279 -1.282 H7 OTY 20 OTY H8 H8 H 0 1 N N N N N N 30.035 11.634 23.411 0.674 2.443 -0.365 H8 OTY 21 OTY H9 H9 H 0 1 N N N N N N 34.427 11.379 25.640 3.071 -1.848 0.050 H9 OTY 22 OTY H10 H10 H 0 1 N N N N N N 31.420 13.662 23.599 3.070 2.423 0.195 H10 OTY 23 OTY H11 H11 H 0 1 N N N N N N 34.674 13.510 25.130 4.725 0.246 1.421 H11 OTY 24 OTY HXT H12 H 0 1 N Y N Y N Y 28.467 5.805 25.335 -4.720 1.552 -0.214 H12 OTY 25 # 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 OTY CD2 CE2 DOUB Y N 1 OTY CD2 CG SING Y N 2 OTY CE2 CZ SING Y N 3 OTY O C DOUB N N 4 OTY CB CG SING N N 5 OTY CB CA SING N N 6 OTY CG CD1 DOUB Y N 7 OTY CZ OH SING N N 8 OTY CZ CE1 DOUB Y N 9 OTY CD1 CE1 SING Y N 10 OTY CD1 OD1 SING N N 11 OTY C CA SING N N 12 OTY CA N SING N N 13 OTY C OXT SING N N 14 OTY OD1 H1 SING N N 15 OTY N H2 SING N N 16 OTY N H SING N N 17 OTY CA HA SING N N 18 OTY CB H6 SING N N 19 OTY CB H7 SING N N 20 OTY CD2 H8 SING N N 21 OTY CE1 H9 SING N N 22 OTY CE2 H10 SING N N 23 OTY OH H11 SING N N 24 OTY OXT HXT SING N N 25 # 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 OTY SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1ccc(O)cc1O" OTY InChI InChI 1.03 "InChI=1S/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)/t7-/m0/s1" OTY InChIKey InChI 1.03 UTIMIHJZXIJZKZ-ZETCQYMHSA-N OTY SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc(O)cc1O)C(O)=O" OTY SMILES CACTVS 3.370 "N[CH](Cc1ccc(O)cc1O)C(O)=O" OTY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1O)O)C[C@@H](C(=O)O)N" OTY SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1O)O)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 OTY "SYSTEMATIC NAME" ACDLabs 12.01 2-hydroxy-L-tyrosine OTY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[2,4-bis(oxidanyl)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 OTY "Create component" 2006-11-21 RCSB OTY "Modify descriptor" 2011-06-04 RCSB OTY "Modify formula" 2013-04-12 RCSB OTY "Other modification" 2013-04-12 RCSB OTY "Modify backbone" 2023-11-03 PDBE #