data_2R3 # _chem_comp.id 2R3 _chem_comp.name "(betaR)-beta-hydroxy-O-methyl-L-tyrosine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H13 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 2014-01-10 _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 211.215 _chem_comp.one_letter_code Y _chem_comp.three_letter_code 2R3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4NVU _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 2R3 N N N 0 1 N N N Y Y N 92.476 -11.118 51.303 -1.633 0.981 -1.326 N 2R3 1 2R3 CA CA C 0 1 N N S Y N N 91.699 -9.936 50.957 -1.949 -0.262 -0.609 CA 2R3 2 2R3 C C C 0 1 N N N Y N Y 91.051 -10.218 49.616 -3.429 -0.321 -0.334 C 2R3 3 2R3 O O O 0 1 N N N Y N Y 91.755 -10.324 48.576 -4.089 0.692 -0.356 O 2R3 4 2R3 CB CB C 0 1 N N R N N N 92.432 -8.579 50.813 -1.182 -0.297 0.714 CB 2R3 5 2R3 OB OB O 0 1 N N N N N N 93.850 -8.643 50.569 -1.646 0.756 1.561 OB 2R3 6 2R3 CG CG C 0 1 Y N N N N N 92.055 -7.663 51.987 0.290 -0.115 0.447 CG 2R3 7 2R3 CD2 CD2 C 0 1 Y N N N N N 91.107 -6.691 51.765 0.818 1.157 0.333 CD2 2R3 8 2R3 CD1 CD1 C 0 1 Y N N N N N 92.583 -7.777 53.255 1.110 -1.221 0.322 CD1 2R3 9 2R3 CE2 CE2 C 0 1 Y N N N N N 90.660 -5.799 52.731 2.167 1.327 0.088 CE2 2R3 10 2R3 CE1 CE1 C 0 1 Y N N N N N 92.151 -6.897 54.241 2.460 -1.057 0.078 CE1 2R3 11 2R3 CZ CZ C 0 1 Y N N N N N 91.202 -5.910 53.996 2.992 0.219 -0.043 CZ 2R3 12 2R3 OH OH O 0 1 N N N N N N 90.787 -5.060 54.995 4.319 0.382 -0.283 OH 2R3 13 2R3 CO CO C 0 1 N N N N N N 91.773 -4.970 56.029 5.108 -0.803 -0.406 CO 2R3 14 2R3 H H61 H 0 1 N N N Y Y N 92.924 -10.976 52.186 -2.076 0.998 -2.232 H61 2R3 15 2R3 HA H62 H 0 1 N N N Y N N 90.900 -9.806 51.701 -1.659 -1.117 -1.220 H62 2R3 16 2R3 H63 H63 H 0 1 N N N N N N 91.988 -8.107 49.924 -1.347 -1.257 1.204 H63 2R3 17 2R3 H64 H64 H 0 1 N N N N N N 94.200 -7.763 50.497 -1.531 1.641 1.188 H64 2R3 18 2R3 H65 H65 H 0 1 N N N N N N 90.683 -6.617 50.775 0.176 2.020 0.434 H65 2R3 19 2R3 H66 H66 H 0 1 N N N N N N 93.318 -8.536 53.479 0.696 -2.214 0.417 H66 2R3 20 2R3 H67 H67 H 0 1 N N N N N N 92.568 -6.983 55.234 3.101 -1.921 -0.019 H67 2R3 21 2R3 H68 H68 H 0 1 N N N N N N 91.420 -4.286 56.815 6.146 -0.531 -0.596 H68 2R3 22 2R3 H69 H69 H 0 1 N N N N N N 91.944 -5.967 56.460 5.046 -1.378 0.518 H69 2R3 23 2R3 H70 H70 H 0 1 N N N N N N 92.714 -4.587 55.606 4.732 -1.405 -1.234 H70 2R3 24 2R3 OXT OXT O 0 1 N Y N Y N Y ? ? ? -4.016 -1.497 -0.064 OXT 2R3 25 2R3 HXT HXT H 0 1 N Y N Y N Y ? ? ? -4.968 -1.485 0.106 HXT 2R3 26 2R3 H2 H2 H 0 1 N Y N Y Y N 91.869 -11.911 51.361 -1.893 1.789 -0.780 H2 2R3 27 2R3 H1 H1 H 0 1 N Y N N N N 89.918 -5.048 52.502 2.580 2.321 -0.001 H1 2R3 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 2R3 O C DOUB N N 1 2R3 C CA SING N N 2 2R3 OB CB SING N N 3 2R3 CB CA SING N N 4 2R3 CB CG SING N N 5 2R3 CA N SING N N 6 2R3 CD2 CG DOUB Y N 7 2R3 CD2 CE2 SING Y N 8 2R3 CG CD1 SING Y N 9 2R3 CE2 CZ DOUB Y N 10 2R3 CD1 CE1 DOUB Y N 11 2R3 CZ CE1 SING Y N 12 2R3 CZ OH SING N N 13 2R3 OH CO SING N N 14 2R3 N H SING N N 15 2R3 CA HA SING N N 16 2R3 CB H63 SING N N 17 2R3 OB H64 SING N N 18 2R3 CD2 H65 SING N N 19 2R3 CD1 H66 SING N N 20 2R3 CE1 H67 SING N N 21 2R3 CO H68 SING N N 22 2R3 CO H69 SING N N 23 2R3 CO H70 SING N N 24 2R3 C OXT SING N N 25 2R3 OXT HXT SING N N 26 2R3 N H2 SING N N 27 2R3 CE2 H1 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 2R3 SMILES ACDLabs 12.01 "O=C(O)C(N)C(O)c1ccc(OC)cc1" 2R3 InChI InChI 1.03 "InChI=1S/C10H13NO4/c1-15-7-4-2-6(3-5-7)9(12)8(11)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)/t8-,9+/m0/s1" 2R3 InChIKey InChI 1.03 YEMITEDRQMFNKS-DTWKUNHWSA-N 2R3 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@@H](O)[C@H](N)C(O)=O" 2R3 SMILES CACTVS 3.385 "COc1ccc(cc1)[CH](O)[CH](N)C(O)=O" 2R3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)[C@H]([C@@H](C(=O)O)N)O" 2R3 SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)C(C(C(=O)O)N)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 2R3 "SYSTEMATIC NAME" ACDLabs 12.01 "(betaR)-beta-hydroxy-O-methyl-L-tyrosine" 2R3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R)-2-azanyl-3-(4-methoxyphenyl)-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 2R3 "Create component" 2014-01-10 RCSB 2R3 "Initial release" 2014-04-02 RCSB 2R3 "Modify backbone" 2023-11-03 PDBE #