data_TYS # _chem_comp.id TYS _chem_comp.name O-SULFO-L-TYROSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O6 S" _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 STY _chem_comp.formula_weight 261.252 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYS _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 TYS N N N 0 1 N N N Y Y N 16.013 1.950 -4.617 -3.373 1.476 -0.740 N TYS 1 TYS CA CA C 0 1 N N S Y N N 16.552 1.871 -3.258 -3.510 0.055 -0.396 CA TYS 2 TYS CB CB C 0 1 N N N N N N 15.386 1.742 -2.268 -2.563 -0.284 0.757 CB TYS 3 TYS CG CG C 0 1 Y N N N N N 14.473 2.961 -2.241 -1.136 -0.121 0.299 CG TYS 4 TYS CD1 CD1 C 0 1 Y N N N N N 15.001 4.212 -1.950 -0.502 1.099 0.441 CD1 TYS 5 TYS CD2 CD2 C 0 1 Y N N N N N 13.124 2.796 -2.486 -0.463 -1.192 -0.257 CD2 TYS 6 TYS CE1 CE1 C 0 1 Y N N N N N 14.186 5.316 -1.930 0.806 1.252 0.023 CE1 TYS 7 TYS CE2 CE2 C 0 1 Y N N N N N 12.300 3.899 -2.461 0.845 -1.045 -0.677 CE2 TYS 8 TYS CZ CZ C 0 1 Y N N N N N 12.840 5.140 -2.179 1.482 0.180 -0.541 CZ TYS 9 TYS OH OH O 0 1 N N N N N N 12.096 6.125 -2.152 2.768 0.327 -0.954 OH TYS 10 TYS S S S 0 1 N N N N N N 11.372 6.454 -0.939 3.803 0.015 0.118 S TYS 11 TYS O1 O1 O 0 1 N N N N N N 12.284 6.826 0.109 5.061 0.409 -0.412 O1 TYS 12 TYS O2 O2 O 0 1 N N N N N N 10.523 5.390 -0.492 3.280 0.520 1.339 O2 TYS 13 TYS O3 O3 O 0 1 N N N N N N 10.554 7.603 -1.197 3.855 -1.499 0.266 O3 TYS 14 TYS C C C 0 1 N N N Y N Y 17.545 0.752 -2.992 -4.931 -0.226 0.023 C TYS 15 TYS O O O 0 1 N N N Y N Y 18.218 0.693 -1.959 -5.645 0.680 0.381 O TYS 16 TYS OXT OXT O 0 1 N Y N Y N Y 17.577 -0.181 -3.935 -5.402 -1.483 -0.004 OXT TYS 17 TYS H H H 0 1 N N N Y Y N 16.765 2.034 -5.270 -3.941 1.710 -1.541 H TYS 18 TYS H2 HN2 H 0 1 N Y N Y Y N 15.490 1.122 -4.817 -3.600 2.063 0.048 HN2 TYS 19 TYS HA HA H 0 1 N N N Y N N 17.061 2.821 -3.038 -3.260 -0.555 -1.263 HA TYS 20 TYS HB2 HB2 H 0 1 N N N N N N 14.786 0.864 -2.549 -2.755 0.387 1.594 HB2 TYS 21 TYS HB3 HB3 H 0 1 N N N N N N 15.800 1.595 -1.260 -2.728 -1.315 1.072 HB3 TYS 22 TYS HD1 HD1 H 0 1 N N N N N N 16.055 4.316 -1.739 -1.028 1.934 0.880 HD1 TYS 23 TYS HD2 HD2 H 0 1 N N N N N N 12.721 1.816 -2.694 -0.960 -2.146 -0.363 HD2 TYS 24 TYS HE1 HE1 H 0 1 N N N N N N 14.588 6.297 -1.725 1.301 2.205 0.133 HE1 TYS 25 TYS HE2 HE2 H 0 1 N N N N N N 11.243 3.796 -2.660 1.371 -1.883 -1.111 HE2 TYS 26 TYS HO3 HO3 H 0 1 N N N N N N 10.813 8.313 -0.621 4.487 -1.808 0.929 HO3 TYS 27 TYS HXT HXT H 0 1 N Y N Y N Y 18.183 -0.868 -3.681 -6.319 -1.613 0.273 HXT TYS 28 # 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 TYS N CA SING N N 1 TYS N H SING N N 2 TYS N H2 SING N N 3 TYS CA CB SING N N 4 TYS CA C SING N N 5 TYS CA HA SING N N 6 TYS CB CG SING N N 7 TYS CB HB2 SING N N 8 TYS CB HB3 SING N N 9 TYS CG CD1 DOUB Y N 10 TYS CG CD2 SING Y N 11 TYS CD1 CE1 SING Y N 12 TYS CD1 HD1 SING N N 13 TYS CD2 CE2 DOUB Y N 14 TYS CD2 HD2 SING N N 15 TYS CE1 CZ DOUB Y N 16 TYS CE1 HE1 SING N N 17 TYS CE2 CZ SING Y N 18 TYS CE2 HE2 SING N N 19 TYS CZ OH SING N N 20 TYS OH S SING N N 21 TYS S O1 DOUB N N 22 TYS S O2 DOUB N N 23 TYS S O3 SING N N 24 TYS O3 HO3 SING N N 25 TYS C O DOUB N N 26 TYS C OXT SING N N 27 TYS OXT HXT SING N N 28 # 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 TYS SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1" TYS InChI InChI 1.03 "InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1" TYS InChIKey InChI 1.03 CIQHWLTYGMYQQR-QMMMGPOBSA-N TYS SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O" TYS SMILES CACTVS 3.370 "N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O" TYS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O" TYS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O" # 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 TYS "SYSTEMATIC NAME" ACDLabs 12.01 O-sulfo-L-tyrosine TYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(4-sulfooxyphenyl)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 TYS "Create component" 1999-07-08 EBI TYS "Modify descriptor" 2011-06-04 RCSB TYS "Modify leaving atom flag" 2012-11-26 RCSB TYS "Modify backbone" 2023-11-03 PDBE #