data_3YM # _chem_comp.id 3YM _chem_comp.name 3-methoxy-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 2012-10-29 _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 ? _chem_comp.three_letter_code 3YM _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 4HPW _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 3YM CAN CAN C 0 1 N N N N N N 17.416 -3.942 32.195 -2.597 2.795 -0.169 CAN 3YM 1 3YM OAM OAM O 0 1 N N N N N N 17.899 -2.943 31.308 -3.140 1.474 -0.227 OAM 3YM 2 3YM CAJ CAJ C 0 1 Y N N N N N 16.997 -2.784 30.299 -2.287 0.445 0.020 CAJ 3YM 3 3YM CD2 CD2 C 0 1 Y N N N N N 15.978 -1.843 30.418 -0.956 0.700 0.312 CD2 3YM 4 3YM CAK CAK C 0 1 Y N N N N N 17.087 -3.561 29.146 -2.749 -0.867 -0.014 CAK 3YM 5 3YM OAL OAL O 0 1 N N N N N N 18.074 -4.489 29.018 -4.053 -1.123 -0.301 OAL 3YM 6 3YM CAI CAI C 0 1 Y N N N N N 16.165 -3.389 28.120 -1.877 -1.913 0.244 CAI 3YM 7 3YM CD1 CD1 C 0 1 Y N N N N N 15.148 -2.447 28.242 -0.551 -1.651 0.535 CD1 3YM 8 3YM CG CG C 0 1 Y N N N N N 15.052 -1.668 29.388 -0.090 -0.348 0.563 CG 3YM 9 3YM CB CB C 0 1 N N N N N N 13.933 -0.627 29.552 1.356 -0.068 0.881 CB 3YM 10 3YM CA CA C 0 1 N N S Y N N 14.226 0.718 28.877 2.170 -0.058 -0.415 CA 3YM 11 3YM C C C 0 1 N N N Y N Y 13.067 1.668 29.192 3.591 0.342 -0.113 C 3YM 12 3YM O O O 0 1 N N N Y N Y 12.382 2.173 28.303 4.449 -0.503 -0.021 O 3YM 13 3YM N N N 0 1 N N N Y Y N 15.451 1.308 29.419 2.155 -1.399 -1.014 N 3YM 14 3YM H1 H1 H 0 1 N N N N N N 18.134 -4.082 33.016 -2.196 2.980 0.828 H1 3YM 15 3YM H11 H11 H 0 1 N N N N N N 16.445 -3.628 32.607 -1.799 2.893 -0.905 H2 3YM 16 3YM H3 H3 H 0 1 N N N N N N 17.294 -4.889 31.649 -3.381 3.520 -0.385 H3 3YM 17 3YM H4 H4 H 0 1 N N N N N N 15.903 -1.244 31.314 -0.596 1.718 0.344 H4 3YM 18 3YM H5 H5 H 0 1 N N N N N N 18.617 -4.484 29.798 -4.232 -1.244 -1.243 H5 3YM 19 3YM H6 H6 H 0 1 N N N N N N 16.238 -3.989 27.225 -2.234 -2.932 0.223 H6 3YM 20 3YM H7 H7 H 0 1 N N N N N N 14.432 -2.321 27.444 0.128 -2.467 0.736 H7 3YM 21 3YM H8 H8 H 0 1 N N N N N N 13.782 -0.449 30.627 1.440 0.902 1.370 H8 3YM 22 3YM H9 H9 H 0 1 N N N N N N 13.011 -1.039 29.116 1.739 -0.844 1.544 H9 3YM 23 3YM HA H10 H 0 1 N N N Y N N 14.309 0.578 27.789 1.732 0.656 -1.113 H10 3YM 24 3YM H H H 0 1 N N N Y Y N 16.225 0.705 29.226 2.556 -2.079 -0.386 H12 3YM 25 3YM H2 H2 H 0 1 N Y N Y Y N 15.608 2.199 28.993 1.220 -1.664 -1.285 H13 3YM 26 3YM OXT OXT O 0 1 N Y N Y N Y ? ? ? 3.902 1.637 0.054 OXT 3YM 27 3YM HXT HXT H 0 1 N Y N Y N Y ? ? ? 4.827 1.845 0.246 H11 3YM 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 3YM CAI CD1 DOUB Y N 1 3YM CAI CAK SING Y N 2 3YM CD1 CG SING Y N 3 3YM O C DOUB N N 4 3YM CA C SING N N 5 3YM CA N SING N N 6 3YM CA CB SING N N 7 3YM OAL CAK SING N N 8 3YM CAK CAJ DOUB Y N 9 3YM CG CB SING N N 10 3YM CG CD2 DOUB Y N 11 3YM CAJ CD2 SING Y N 12 3YM CAJ OAM SING N N 13 3YM OAM CAN SING N N 14 3YM CAN H1 SING N N 15 3YM CAN H11 SING N N 16 3YM CAN H3 SING N N 17 3YM CD2 H4 SING N N 18 3YM OAL H5 SING N N 19 3YM CAI H6 SING N N 20 3YM CD1 H7 SING N N 21 3YM CB H8 SING N N 22 3YM CB H9 SING N N 23 3YM CA HA SING N N 24 3YM N H SING N N 25 3YM N H2 SING N N 26 3YM C OXT SING N N 27 3YM 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 3YM SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1cc(OC)c(O)cc1" 3YM InChI InChI 1.03 "InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1" 3YM InChIKey InChI 1.03 PFDUUKDQEHURQC-ZETCQYMHSA-N 3YM SMILES_CANONICAL CACTVS 3.370 "COc1cc(C[C@H](N)C(O)=O)ccc1O" 3YM SMILES CACTVS 3.370 "COc1cc(C[CH](N)C(O)=O)ccc1O" 3YM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C[C@@H](C(=O)O)N" 3YM SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)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 3YM "SYSTEMATIC NAME" ACDLabs 12.01 3-methoxy-L-tyrosine 3YM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(3-methoxy-4-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 3YM "Create component" 2012-10-29 RCSB 3YM "Initial release" 2013-10-30 RCSB 3YM "Modify backbone" 2023-11-03 PDBE #