data_0A1 # _chem_comp.id 0A1 _chem_comp.name O-methyl-L-tyrosine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H13 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-09 _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 195.215 _chem_comp.one_letter_code Y _chem_comp.three_letter_code 0A1 _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 1ATL _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 0A1 N N N 0 1 N N N Y Y N 2.996 24.288 1.416 1.926 1.356 0.957 N 0A1 1 0A1 CA CA C 0 1 N N S Y N N 3.076 25.718 1.656 2.098 -0.006 0.434 CA 0A1 2 0A1 CB CB C 0 1 N N N N N N 1.753 26.233 2.249 1.305 -0.157 -0.866 CB 0A1 3 0A1 CG CG C 0 1 Y N N N N N 1.229 25.499 3.471 -0.168 -0.024 -0.575 CG 0A1 4 0A1 CD1 CD1 C 0 1 Y N N N N N 1.887 24.384 3.984 -0.771 1.219 -0.622 CD1 0A1 5 0A1 CE1 CE1 C 0 1 Y N N N N N 1.430 23.741 5.113 -2.121 1.343 -0.354 CE1 0A1 6 0A1 CZ CZ C 0 1 Y N N N N N 0.296 24.204 5.753 -2.871 0.220 -0.039 CZ 0A1 7 0A1 OH OH O 0 1 N N N N N N -0.147 23.545 6.882 -4.199 0.340 0.224 OH 0A1 8 0A1 CM CM C 0 1 N N N N N N 0.366 23.343 8.201 -4.908 -0.860 0.541 CM 0A1 9 0A1 CE2 CE2 C 0 1 Y N N N N N -0.382 25.312 5.264 -2.263 -1.026 0.007 CE2 0A1 10 0A1 CD2 CD2 C 0 1 Y N N N N N 0.086 25.947 4.128 -0.914 -1.146 -0.266 CD2 0A1 11 0A1 C C C 0 1 N N N Y N Y 4.287 26.030 2.551 3.558 -0.261 0.164 C 0A1 12 0A1 O O O 0 1 N N N Y N Y 4.793 25.085 3.184 4.319 0.669 0.031 O 0A1 13 0A1 OXT OXT O 0 1 N Y N Y N Y 4.782 27.169 2.561 4.014 -1.520 0.071 OXT 0A1 14 0A1 H HN1 H 0 1 N N N Y Y N 2.978 24.115 0.431 2.257 2.042 0.295 HN1 0A1 15 0A1 H2 HN2 H 0 1 N Y N Y Y N 3.793 23.838 1.818 0.964 1.529 1.206 HN2 0A1 16 0A1 HA HA H 0 1 N N N Y N N 3.227 26.248 0.704 1.733 -0.725 1.167 HA 0A1 17 0A1 HBC1 HBC1 H 0 0 N N N N N N 1.914 27.281 2.543 1.608 0.619 -1.568 HBC1 0A1 18 0A1 HBC2 HBC2 H 0 0 N N N N N N 0.997 26.079 1.465 1.502 -1.137 -1.300 HBC2 0A1 19 0A1 HXT HXT H 0 1 N Y N Y N Y 5.561 27.172 3.105 4.959 -1.633 -0.103 HXT 0A1 20 0A1 HD1 HD1 H 0 1 N N N N N N 2.773 24.016 3.487 -0.187 2.093 -0.867 HD1 0A1 21 0A1 HD2 HD2 H 0 1 N N N N N N -0.445 26.806 3.744 -0.442 -2.117 -0.235 HD2 0A1 22 0A1 HE1 HE1 H 0 1 N N N N N N 1.955 22.879 5.496 -2.592 2.315 -0.391 HE1 0A1 23 0A1 HE2 HE2 H 0 1 N N N N N N -1.267 25.675 5.766 -2.845 -1.903 0.252 HE2 0A1 24 0A1 HMC1 HMC1 H 0 0 N N N N N N 1.464 23.291 8.164 -5.956 -0.624 0.728 HMC1 0A1 25 0A1 HMC2 HMC2 H 0 0 N N N N N N 0.060 24.180 8.845 -4.837 -1.556 -0.295 HMC2 0A1 26 0A1 HMC3 HMC3 H 0 0 N N N N N N -0.032 22.402 8.609 -4.473 -1.314 1.431 HMC3 0A1 27 # 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 0A1 N CA SING N N 1 0A1 N H SING N N 2 0A1 N H2 SING N N 3 0A1 CA C SING N N 4 0A1 CA CB SING N N 5 0A1 CA HA SING N N 6 0A1 CB CG SING N N 7 0A1 CB HBC1 SING N N 8 0A1 CB HBC2 SING N N 9 0A1 CG CD1 SING Y N 10 0A1 CG CD2 DOUB Y N 11 0A1 CD1 CE1 DOUB Y N 12 0A1 CD1 HD1 SING N N 13 0A1 CE1 CZ SING Y N 14 0A1 CE1 HE1 SING N N 15 0A1 CZ OH SING N N 16 0A1 OH CM SING N N 17 0A1 CM HMC1 SING N N 18 0A1 CM HMC2 SING N N 19 0A1 CM HMC3 SING N N 20 0A1 CE2 CZ DOUB Y N 21 0A1 CE2 HE2 SING N N 22 0A1 CD2 CE2 SING Y N 23 0A1 CD2 HD2 SING N N 24 0A1 C OXT SING N N 25 0A1 C O DOUB N N 26 0A1 HXT OXT SING N N 27 # 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 0A1 SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ccc(OC)cc1" 0A1 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(C[C@H](N)C(O)=O)cc1" 0A1 SMILES CACTVS 3.341 "COc1ccc(C[CH](N)C(O)=O)cc1" 0A1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)C[C@@H](C(=O)O)N" 0A1 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)CC(C(=O)O)N" 0A1 InChI InChI 1.03 "InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1" 0A1 InChIKey InChI 1.03 GEYBMYRBIABFTA-VIFPVBQESA-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 0A1 "SYSTEMATIC NAME" ACDLabs 10.04 O-methyl-L-tyrosine 0A1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-methoxyphenyl)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 0A1 "Create component" 2007-11-09 RCSB 0A1 "Modify descriptor" 2011-06-04 RCSB 0A1 "Modify backbone" 2023-11-03 PDBE #