data_OMX # _chem_comp.id OMX _chem_comp.name "(betaR)-beta-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 TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-10 _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 Y _chem_comp.three_letter_code OMX _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 1HH3 _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 OMX N N N 0 1 N N N Y Y N 22.775 5.345 -5.386 -1.235 1.127 -1.206 N OMX 1 OMX CA CA C 0 1 N N S Y N N 23.839 6.276 -5.105 -1.608 -0.169 -0.623 CA OMX 2 OMX C C C 0 1 N N N Y N Y 23.873 6.605 -3.624 -3.084 -0.176 -0.317 C OMX 3 OMX O O O 0 1 N N N Y N Y 22.873 6.516 -2.908 -3.683 0.868 -0.210 O OMX 4 OMX CB CB C 0 1 N N R N N N 23.757 7.501 -6.067 -0.818 -0.395 0.667 CB OMX 5 OMX OC OC O 0 1 N N N N N N 22.567 8.178 -5.715 -1.204 0.581 1.638 OC OMX 6 OMX CG CG C 0 1 Y N N N N N 23.789 6.980 -7.486 0.656 -0.266 0.383 CG OMX 7 OMX CD1 CD1 C 0 1 Y N N N N N 22.604 6.624 -8.129 1.408 -1.395 0.115 CD1 OMX 8 OMX CD2 CD2 C 0 1 Y N N N N N 24.990 6.663 -8.079 1.253 0.981 0.386 CD2 OMX 9 OMX CE1 CE1 C 0 1 Y N N N N N 22.631 5.939 -9.326 2.760 -1.279 -0.146 CE1 OMX 10 OMX CE2 CE2 C 0 1 Y N N N N N 25.033 5.991 -9.257 2.604 1.102 0.125 CE2 OMX 11 OMX CZ CZ C 0 1 Y N N N N N 23.851 5.562 -9.844 3.362 -0.029 -0.139 CZ OMX 12 OMX OH OH O 0 1 N N N N N N 23.875 4.805 -11.029 4.692 0.087 -0.395 OH OMX 13 OMX OXT OXT O 0 1 N Y N Y N Y 25.067 6.884 -3.119 -3.732 -1.341 -0.164 OXT OMX 14 OMX H HN1 H 0 1 N N N Y Y N 22.763 5.137 -6.364 -1.695 1.271 -2.092 HN1 OMX 15 OMX H2 HN2 H 0 1 N Y N Y Y N 22.924 4.503 -4.868 -1.436 1.882 -0.567 HN2 OMX 16 OMX HA HA H 0 1 N N N Y N N 24.789 5.771 -5.335 -1.381 -0.965 -1.333 HA OMX 17 OMX HB HB H 0 1 N N N N N N 24.634 8.142 -5.896 -1.028 -1.393 1.052 HB OMX 18 OMX HXT HXT H 0 1 N Y N Y N Y 24.996 6.991 -2.178 -4.678 -1.295 0.031 HXT OMX 19 OMX HC HC H 0 1 N N N N N N 22.460 8.941 -6.271 -1.045 1.494 1.362 HC OMX 20 OMX HD1 HD1 H 0 1 N N N N N N 21.655 6.887 -7.685 0.939 -2.367 0.109 HD1 OMX 21 OMX HD2 HD2 H 0 1 N N N N N N 25.913 6.954 -7.599 0.662 1.862 0.592 HD2 OMX 22 OMX HE1 HE1 H 0 1 N N N N N N 21.715 5.703 -9.847 3.347 -2.161 -0.355 HE1 OMX 23 OMX HE2 HE2 H 0 1 N N N N N N 25.981 5.791 -9.735 3.070 2.076 0.127 HE2 OMX 24 OMX HH HH H 0 1 N N N N N N 24.775 4.618 -11.268 4.903 0.209 -1.331 HH OMX 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 OMX N CA SING N N 1 OMX CA C SING N N 2 OMX CA CB SING N N 3 OMX C O DOUB N N 4 OMX C OXT SING N N 5 OMX CB OC SING N N 6 OMX CB CG SING N N 7 OMX CG CD1 SING Y N 8 OMX CG CD2 DOUB Y N 9 OMX CD1 CE1 DOUB Y N 10 OMX CD2 CE2 SING Y N 11 OMX CE1 CZ SING Y N 12 OMX CE2 CZ DOUB Y N 13 OMX CZ OH SING N N 14 OMX N H SING N N 15 OMX N H2 SING N N 16 OMX CA HA SING N N 17 OMX CB HB SING N N 18 OMX OXT HXT SING N N 19 OMX OC HC SING N N 20 OMX CD1 HD1 SING N N 21 OMX CD2 HD2 SING N N 22 OMX CE1 HE1 SING N N 23 OMX CE2 HE2 SING N N 24 OMX OH HH 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 OMX SMILES ACDLabs 12.01 "O=C(O)C(N)C(O)c1ccc(O)cc1" OMX InChI InChI 1.03 "InChI=1S/C9H11NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7-8,11-12H,10H2,(H,13,14)/t7-,8+/m0/s1" OMX InChIKey InChI 1.03 RKCRKDKQUDBXAU-JGVFFNPUSA-N OMX SMILES_CANONICAL CACTVS 3.370 "N[C@@H]([C@H](O)c1ccc(O)cc1)C(O)=O" OMX SMILES CACTVS 3.370 "N[CH]([CH](O)c1ccc(O)cc1)C(O)=O" OMX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1[C@H]([C@@H](C(=O)O)N)O)O" OMX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(C(C(=O)O)N)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 OMX "SYSTEMATIC NAME" ACDLabs 12.01 "(betaR)-beta-hydroxy-L-tyrosine" OMX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R)-2-azanyl-3-(4-hydroxyphenyl)-3-oxidanyl-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 OMX "Create component" 2010-08-10 EBI OMX "Modify aromatic_flag" 2011-06-04 RCSB OMX "Modify descriptor" 2011-06-04 RCSB OMX "Modify leaving atom flag" 2013-03-18 RCSB OMX "Other modification" 2019-04-16 PDBE OMX "Modify backbone" 2023-11-03 PDBE #