data_N2C # _chem_comp.id N2C _chem_comp.name N,S-DIMETHYLCYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-02 _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 149.211 _chem_comp.one_letter_code X _chem_comp.three_letter_code N2C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XVK _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 N2C N N N 0 1 N N N Y Y N -7.165 9.941 10.942 3.067 -1.386 -0.517 N N2C 1 N2C CA CA C 0 1 N N R Y N N -6.102 10.709 10.302 1.665 -1.164 -0.766 CA N2C 2 N2C CB CB C 0 1 N N N N N N -4.747 10.562 11.091 1.076 -0.107 0.172 CB N2C 3 N2C SG SG S 0 1 N N N N N N -5.027 10.513 12.897 -0.735 0.063 0.043 SG N2C 4 N2C CD CD C 0 1 N N N N N N -3.357 9.984 13.347 -0.963 1.325 1.315 CD N2C 5 N2C CN CN C 0 1 N N N N N N -7.064 8.467 10.939 3.581 -2.505 -1.305 CN N2C 6 N2C C C C 0 1 N N N Y N Y -5.893 10.324 8.851 1.390 -0.857 -2.229 C N2C 7 N2C O O O 0 1 N N N Y N Y -4.878 9.733 8.486 1.788 0.152 -2.799 O N2C 8 N2C OXT OXT O 0 1 N Y N Y N Y ? ? ? 0.644 -1.805 -2.844 OXT N2C 9 N2C H HN H 0 1 N Y N Y Y N -8.061 10.214 10.539 3.219 -1.590 0.476 H N2C 10 N2C HA HA H 0 1 N N N Y N N -6.431 11.774 10.324 1.180 -2.127 -0.562 HA N2C 11 N2C HB2 1HB H 0 1 N N N N N N -4.023 11.363 10.812 1.512 0.873 -0.052 HB2 N2C 12 N2C HB3 2HB H 0 1 N Y N N N N -4.166 9.676 10.744 1.314 -0.346 1.214 HB3 N2C 13 N2C HD1 1HD H 0 1 N N N N N N -2.507 10.605 12.978 -1.898 1.147 1.852 HD1 N2C 14 N2C HD2 2HD H 0 1 N N N N N N -3.528 9.954 14.448 -1.000 2.315 0.853 HD2 N2C 15 N2C HD3 3HD H 0 1 N N N N N N -2.967 9.057 12.865 -0.132 1.292 2.024 HD3 N2C 16 N2C HN1 1HN H 0 1 N N N N N N -6.084 8.169 11.380 3.742 -2.193 -2.340 HN1 N2C 17 N2C HN2 2HN H 0 1 N N N N N N -7.876 7.880 11.428 2.868 -3.334 -1.294 HN2 N2C 18 N2C HN3 3HN H 0 1 N N N N N N -6.942 8.113 9.889 4.531 -2.854 -0.891 HN3 N2C 19 N2C HXT HXT H 0 1 N Y N Y N Y 0.131 -0.241 -0.909 0.469 -1.581 -3.784 HXT N2C 20 # 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 N2C N CA SING N N 1 N2C N CN SING N N 2 N2C N H SING N N 3 N2C CA CB SING N N 4 N2C CA C SING N N 5 N2C CA HA SING N N 6 N2C CB SG SING N N 7 N2C CB HB2 SING N N 8 N2C CB HB3 SING N N 9 N2C SG CD SING N N 10 N2C CD HD1 SING N N 11 N2C CD HD2 SING N N 12 N2C CD HD3 SING N N 13 N2C CN HN1 SING N N 14 N2C CN HN2 SING N N 15 N2C CN HN3 SING N N 16 N2C C O DOUB N N 17 N2C C OXT SING N N 18 N2C OXT HXT SING N N 19 # 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 N2C SMILES ACDLabs 10.04 "O=C(O)C(NC)CSC" N2C SMILES_CANONICAL CACTVS 3.341 "CN[C@@H](CSC)C(O)=O" N2C SMILES CACTVS 3.341 "CN[CH](CSC)C(O)=O" N2C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN[C@@H](CSC)C(=O)O" N2C SMILES "OpenEye OEToolkits" 1.5.0 "CNC(CSC)C(=O)O" N2C InChI InChI 1.03 "InChI=1S/C5H11NO2S/c1-6-4(3-9-2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1" N2C InChIKey InChI 1.03 WQSNCKZPJSHACB-BYPYZUCNSA-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 N2C "SYSTEMATIC NAME" ACDLabs 10.04 N,S-dimethyl-L-cysteine N2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-methylamino-3-methylsulfanyl-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 N2C "Create component" 2004-11-02 RCSB N2C "Modify descriptor" 2011-06-04 RCSB N2C "Modify backbone" 2023-11-03 PDBE #