data_CMT # _chem_comp.id CMT _chem_comp.name O-METHYLCYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-19 _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 135.185 _chem_comp.one_letter_code C _chem_comp.three_letter_code CMT _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 1DOA _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 CMT N N N 0 1 N N N Y Y N 64.727 18.475 40.194 -1.655 -0.480 -0.700 N CMT 1 CMT CA CA C 0 1 N N R Y N N 63.908 19.657 40.433 -0.260 -0.451 -0.240 CA CMT 2 CMT C C C 0 1 N N N Y N Y 64.472 20.529 41.560 -0.215 -0.008 1.199 C CMT 3 CMT O O O 0 1 N N N Y N Y 65.700 20.779 41.538 -1.059 0.742 1.627 O CMT 4 CMT CB CB C 0 1 N N N N N N 62.475 19.214 40.749 0.540 0.528 -1.100 CB CMT 5 CMT SG SG S 0 1 N N N N N N 61.990 17.659 39.926 0.485 -0.005 -2.833 SG CMT 6 CMT OXT OXT O 0 1 N N N Y N Y 63.687 20.958 42.437 0.762 -0.448 2.006 OXT CMT 7 CMT C1 C1 C 0 1 N N N N N N 66.425 21.580 42.499 0.806 -0.022 3.393 C1 CMT 8 CMT H H H 0 1 N N N Y Y N 64.351 17.894 39.443 -1.630 -0.678 -1.689 H CMT 9 CMT H2 HN2 H 0 1 N Y N Y Y N 64.856 17.935 41.049 -2.012 0.458 -0.602 H2 CMT 10 CMT HA HA H 0 1 N N N Y N N 63.913 20.285 39.512 0.171 -1.448 -0.327 HA CMT 11 CMT HB2 1HB H 0 1 N N N N N N 62.319 19.141 41.850 0.108 1.525 -1.013 HB2 CMT 12 CMT HB3 2HB H 0 1 N N N N N N 61.750 20.027 40.511 1.575 0.549 -0.759 HB3 CMT 13 CMT HG HG H 0 1 N Y N N N N 61.101 17.384 40.121 1.228 0.963 -3.399 HG CMT 14 CMT H11 1H1 H 0 1 N N N N N N 65.726 21.961 43.279 1.664 -0.478 3.887 H11 CMT 15 CMT H12 2H1 H 0 1 N N N N N N 67.376 20.998 42.494 0.897 1.063 3.437 H12 CMT 16 CMT H13 3H1 H 0 1 N N N N N N 67.157 22.034 41.791 -0.109 -0.330 3.897 H13 CMT 17 # 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 CMT N CA SING N N 1 CMT N H SING N N 2 CMT N H2 SING N N 3 CMT CA C SING N N 4 CMT CA CB SING N N 5 CMT CA HA SING N N 6 CMT C O DOUB N N 7 CMT C OXT SING N N 8 CMT CB SG SING N N 9 CMT CB HB2 SING N N 10 CMT CB HB3 SING N N 11 CMT SG HG SING N N 12 CMT OXT C1 SING N N 13 CMT C1 H11 SING N N 14 CMT C1 H12 SING N N 15 CMT C1 H13 SING N N 16 # 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 CMT SMILES ACDLabs 10.04 "O=C(OC)C(N)CS" CMT SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@@H](N)CS" CMT SMILES CACTVS 3.341 "COC(=O)[CH](N)CS" CMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)[C@H](CS)N" CMT SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)C(CS)N" CMT InChI InChI 1.03 "InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1" CMT InChIKey InChI 1.03 MCYHPZGUONZRGO-VKHMYHEASA-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 CMT "SYSTEMATIC NAME" ACDLabs 10.04 "methyl L-cysteinate" CMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2R)-2-amino-3-sulfanyl-propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CMT "Create component" 2000-01-19 RCSB CMT "Modify descriptor" 2011-06-04 RCSB CMT "Modify backbone" 2023-11-03 PDBE #