data_MTY # _chem_comp.id MTY _chem_comp.name META-TYROSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 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 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 OBS _chem_comp.formula_weight 181.189 _chem_comp.one_letter_code Y _chem_comp.three_letter_code MTY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2TOH _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 MTY N N N 0 1 N N N Y Y N 72.807 53.888 30.910 1.234 1.087 1.497 N MTY 1 MTY CA CA C 0 1 N N S Y N N 72.744 54.048 32.323 -0.065 0.415 1.628 CA MTY 2 MTY CB CB C 0 1 N N N N N N 72.907 55.511 32.703 -0.068 -0.857 0.779 CB MTY 3 MTY CG CG C 0 1 Y N N N N N 72.793 55.742 34.197 0.169 -0.499 -0.664 CG MTY 4 MTY CD1 CD1 C 0 1 Y N N N N N 71.583 56.120 34.758 1.459 -0.449 -1.160 CD1 MTY 5 MTY CE1 CE1 C 0 1 Y N N N N N 71.452 56.289 36.119 1.680 -0.121 -2.485 CE1 MTY 6 MTY CD2 CD2 C 0 1 Y N N N N N 73.890 55.532 35.034 -0.901 -0.227 -1.493 CD2 MTY 7 MTY CE2 CE2 C 0 1 Y N N N N N 73.779 55.706 36.413 -0.681 0.107 -2.821 CE2 MTY 8 MTY CZ CZ C 0 1 Y N N N N N 72.572 56.079 36.967 0.613 0.157 -3.316 CZ MTY 9 MTY OH OH O 0 1 N N N N N N 74.884 55.558 37.238 -1.733 0.380 -3.638 OH MTY 10 MTY C C C 0 1 N N N Y N Y 71.419 53.535 32.846 -0.302 0.057 3.072 C MTY 11 MTY O O O 0 1 N N N Y N Y 71.367 52.857 33.855 0.633 -0.185 3.796 O MTY 12 MTY OXT OXT O 0 1 N Y N Y N Y 70.349 53.901 32.175 -1.554 0.008 3.554 OXT MTY 13 MTY H 1HN H 0 1 N N N Y Y N 72.697 52.906 30.655 1.398 1.213 0.510 H MTY 14 MTY H2 2HN H 0 1 N Y N Y Y N 73.661 54.287 30.521 1.932 0.435 1.825 H2 MTY 15 MTY HA HA H 0 1 N N N Y N N 73.575 53.461 32.779 -0.855 1.083 1.284 HA MTY 16 MTY HB2 1HB H 0 1 N N N N N N 73.863 55.923 32.305 0.721 -1.525 1.123 HB2 MTY 17 MTY HB3 2HB H 0 1 N N N N N N 72.187 56.152 32.142 -1.033 -1.356 0.876 HB3 MTY 18 MTY HD1 HD1 H 0 1 N N N N N N 70.707 56.289 34.108 2.294 -0.666 -0.511 HD1 MTY 19 MTY HE1 HE1 H 0 1 N N N N N N 70.469 56.586 36.522 2.688 -0.082 -2.870 HE1 MTY 20 MTY HD2 HD2 H 0 1 N N N N N N 74.856 55.224 34.600 -1.908 -0.267 -1.105 HD2 MTY 21 MTY HZ HZ H 0 1 N N N N N N 72.504 56.206 38.060 0.786 0.414 -4.351 HZ MTY 22 MTY HH HOH H 0 1 N N N N N N 74.808 55.676 38.177 -2.003 -0.458 -4.036 HH MTY 23 MTY HXT HXT H 0 1 N Y N Y N Y 69.517 53.579 32.503 -1.707 -0.221 4.481 HXT MTY 24 # 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 MTY N CA SING N N 1 MTY N H SING N N 2 MTY N H2 SING N N 3 MTY CA CB SING N N 4 MTY CA C SING N N 5 MTY CA HA SING N N 6 MTY CB CG SING N N 7 MTY CB HB2 SING N N 8 MTY CB HB3 SING N N 9 MTY CG CD1 DOUB Y N 10 MTY CG CD2 SING Y N 11 MTY CD1 CE1 SING Y N 12 MTY CD1 HD1 SING N N 13 MTY CE1 CZ DOUB Y N 14 MTY CE1 HE1 SING N N 15 MTY CD2 CE2 DOUB Y N 16 MTY CD2 HD2 SING N N 17 MTY CE2 CZ SING Y N 18 MTY CE2 OH SING N N 19 MTY CZ HZ SING N N 20 MTY OH HH SING N N 21 MTY C O DOUB N N 22 MTY C OXT SING N N 23 MTY OXT HXT SING N N 24 # 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 MTY SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1cc(O)ccc1" MTY SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cccc(O)c1)C(O)=O" MTY SMILES CACTVS 3.341 "N[CH](Cc1cccc(O)c1)C(O)=O" MTY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)O)C[C@@H](C(=O)O)N" MTY SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)O)CC(C(=O)O)N" MTY InChI InChI 1.03 "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" MTY InChIKey InChI 1.03 JZKXXXDKRQWDET-QMMMGPOBSA-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 MTY "SYSTEMATIC NAME" ACDLabs 10.04 3-hydroxy-L-phenylalanine MTY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3-hydroxyphenyl)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 MTY "Create component" 1999-07-08 EBI MTY "Modify descriptor" 2011-06-04 RCSB MTY "Other modification" 2019-09-05 EBI MTY "Modify backbone" 2023-11-03 PDBE #