data_YNM # _chem_comp.id YNM _chem_comp.name N-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 ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-03 _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 ? _chem_comp.three_letter_code YNM _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 2WS1 _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 YNM N N N 0 1 N N N Y Y N 12.179 -5.912 47.198 -1.438 1.410 0.085 N YNM 1 YNM CA CA C 0 1 N N S Y N N 12.879 -4.973 46.319 -1.604 -0.018 -0.217 CA YNM 2 YNM C C C 0 1 N N N Y N Y 13.421 -3.821 47.087 -3.044 -0.411 -0.013 C YNM 3 YNM O O O 0 1 N N N Y N Y 12.656 -2.960 47.569 -3.850 0.414 0.347 O YNM 4 YNM CB CB C 0 1 N N N N N N 11.897 -4.447 45.259 -0.713 -0.843 0.714 CB YNM 5 YNM CG CG C 0 1 Y N N N N N 12.440 -3.471 44.258 0.734 -0.540 0.424 CG YNM 6 YNM CD1 CD1 C 0 1 Y N N N N N 11.673 -2.353 43.874 1.373 0.484 1.099 CD1 YNM 7 YNM CD2 CD2 C 0 1 Y N N N N N 13.715 -3.615 43.697 1.423 -1.290 -0.512 CD2 YNM 8 YNM CE1 CE1 C 0 1 Y N N N N N 12.160 -1.453 42.961 2.700 0.764 0.835 CE1 YNM 9 YNM CE2 CE2 C 0 1 Y N N N N N 14.201 -2.714 42.777 2.750 -1.014 -0.779 CE2 YNM 10 YNM OH OH O 0 1 N N N N N N 13.873 -0.713 41.486 4.697 0.290 -0.368 OH YNM 11 YNM CZ CZ C 0 1 Y N N N N N 13.412 -1.636 42.408 3.391 0.016 -0.107 CZ YNM 12 YNM CM CM C 0 1 N N N N N N 10.929 -5.508 47.877 -1.763 2.237 -1.085 CM YNM 13 YNM H H H 0 1 N Y N Y Y N 11.941 -6.699 46.628 -1.994 1.678 0.883 H YNM 14 YNM HA HA H 0 1 N N N Y N N 13.717 -5.503 45.843 -1.319 -0.206 -1.253 HA YNM 15 YNM HM1C HM1C H 0 0 N N N N N N 11.114 -5.408 48.957 -1.101 1.975 -1.910 HM1C YNM 16 YNM HM2C HM2C H 0 0 N N N N N N 10.587 -4.544 47.472 -2.798 2.060 -1.378 HM2C YNM 17 YNM HM3C HM3C H 0 0 N N N N N N 10.156 -6.272 47.707 -1.632 3.289 -0.833 HM3C YNM 18 YNM HB1C HB1C H 0 0 N N N N N N 11.532 -5.319 44.696 -0.937 -0.589 1.750 HB1C YNM 19 YNM HB2C HB2C H 0 0 N N N N N N 11.130 -3.893 45.821 -0.902 -1.904 0.551 HB2C YNM 20 YNM HD1 HD1 H 0 1 N N N N N N 10.693 -2.204 44.302 0.834 1.066 1.832 HD1 YNM 21 YNM HD2 HD2 H 0 1 N N N N N N 14.331 -4.452 43.993 0.922 -2.092 -1.034 HD2 YNM 22 YNM HE1 HE1 H 0 1 N N N N N N 11.563 -0.600 42.674 3.199 1.564 1.362 HE1 YNM 23 YNM HE2 HE2 H 0 1 N N N N N N 15.184 -2.845 42.349 3.287 -1.601 -1.509 HE2 YNM 24 YNM HH HH H 0 1 N N N N N N 13.979 0.131 41.908 5.320 -0.199 0.187 HH YNM 25 YNM OXT OXT O 0 1 N Y N Y N Y ? ? ? -3.432 -1.677 -0.232 OXT YNM 26 YNM HXT HXT H 0 1 N Y N Y N Y ? ? ? -4.366 -1.881 -0.087 HXT YNM 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 YNM N CA SING N N 1 YNM N CM SING N N 2 YNM CA C SING N N 3 YNM CA CB SING N N 4 YNM C O DOUB N N 5 YNM CB CG SING N N 6 YNM CG CD1 SING Y N 7 YNM CG CD2 DOUB Y N 8 YNM CD1 CE1 DOUB Y N 9 YNM CD2 CE2 SING Y N 10 YNM CE1 CZ SING Y N 11 YNM CE2 CZ DOUB Y N 12 YNM OH CZ SING N N 13 YNM C OXT SING N N 14 YNM N H SING N N 15 YNM CA HA SING N N 16 YNM CM HM1C SING N N 17 YNM CM HM2C SING N N 18 YNM CM HM3C SING N N 19 YNM CB HB1C SING N N 20 YNM CB HB2C SING N N 21 YNM CD1 HD1 SING N N 22 YNM CD2 HD2 SING N N 23 YNM CE1 HE1 SING N N 24 YNM CE2 HE2 SING N N 25 YNM OH HH SING N N 26 YNM OXT HXT 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 YNM SMILES ACDLabs 10.04 "O=C(O)C(NC)Cc1ccc(O)cc1" YNM SMILES_CANONICAL CACTVS 3.352 "CN[C@@H](Cc1ccc(O)cc1)C(O)=O" YNM SMILES CACTVS 3.352 "CN[CH](Cc1ccc(O)cc1)C(O)=O" YNM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN[C@@H](Cc1ccc(cc1)O)C(=O)O" YNM SMILES "OpenEye OEToolkits" 1.6.1 "CNC(Cc1ccc(cc1)O)C(=O)O" YNM InChI InChI 1.03 "InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1" YNM InChIKey InChI 1.03 AXDLCFOOGCNDST-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 YNM "SYSTEMATIC NAME" ACDLabs 10.04 N-methyl-L-tyrosine YNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-3-(4-hydroxyphenyl)-2-methylamino-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 YNM "Create component" 2009-09-03 EBI YNM "Modify aromatic_flag" 2011-06-04 RCSB YNM "Modify descriptor" 2011-06-04 RCSB YNM "Modify backbone" 2023-11-03 PDBE #