data_SNM # _chem_comp.id SNM _chem_comp.name N,N-dimethyl-L-serine _chem_comp.type "L-peptide NH3 amino terminus" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-12 _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 133.146 _chem_comp.one_letter_code S _chem_comp.three_letter_code SNM _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 6F7W _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 SNM N N N 0 1 N N N Y Y N -3.782 19.820 2.628 -1.183 -0.499 0.192 N SNM 1 SNM CA CA C 0 1 N N S Y N N -5.150 19.990 2.044 -0.088 0.064 -0.608 CA SNM 2 SNM CB CB C 0 1 N N N N N N -5.596 21.454 2.095 -0.179 1.591 -0.597 CB SNM 3 SNM OG OG O 0 1 N N N N N N -7.023 21.511 2.205 0.004 2.069 0.738 OG SNM 4 SNM C C C 0 1 N N N Y N Y -5.322 19.408 0.634 1.233 -0.365 -0.023 C SNM 5 SNM O O O 0 1 N N N Y N Y -6.426 18.765 0.552 1.321 -0.607 1.157 O SNM 6 SNM C1 C1 C 0 1 N N N N N N -3.508 18.393 2.965 -2.484 0.007 -0.267 C1 SNM 7 SNM C2 C2 C 0 1 N N N N N N -2.676 20.451 1.855 -1.152 -1.967 0.170 C2 SNM 8 SNM OXT O1 O 0 1 N Y N Y N Y -4.589 19.488 -0.451 2.313 -0.477 -0.813 O1 SNM 9 SNM HA H2 H 0 1 N N N Y N N -5.842 19.434 2.693 -0.165 -0.297 -1.634 H2 SNM 10 SNM H3 H3 H 0 1 N N N N N N -5.140 21.947 2.967 0.596 2.006 -1.241 H3 SNM 11 SNM H4 H4 H 0 1 N N N N N N -5.278 21.967 1.176 -1.159 1.899 -0.962 H4 SNM 12 SNM H5 H5 H 0 1 N N N N N N -7.303 22.418 2.237 -0.042 3.031 0.820 H5 SNM 13 SNM H6 H6 H 0 1 N N N N N N -4.355 17.981 3.533 -2.603 -0.208 -1.329 H6 SNM 14 SNM H7 H7 H 0 1 N N N N N N -3.374 17.817 2.038 -3.282 -0.481 0.294 H7 SNM 15 SNM H8 H8 H 0 1 N N N N N N -2.593 18.329 3.572 -2.533 1.084 -0.106 H8 SNM 16 SNM H9 H9 H 0 1 N N N N N N -1.720 20.268 2.367 -1.239 -2.317 -0.858 H9 SNM 17 SNM H10 H10 H 0 1 N N N N N N -2.640 20.016 0.845 -0.210 -2.316 0.594 H10 SNM 18 SNM H11 H11 H 0 1 N N N N N N -2.852 21.534 1.782 -1.982 -2.357 0.758 H11 SNM 19 SNM HXT H12 H 0 1 N Y N Y N Y -5.022 19.029 -1.161 3.138 -0.755 -0.393 H12 SNM 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 SNM O C DOUB N N 1 SNM C CA SING N N 2 SNM C2 N SING N N 3 SNM CA CB SING N N 4 SNM CA N SING N N 5 SNM CB OG SING N N 6 SNM N C1 SING N N 7 SNM C OXT SING N N 8 SNM CA HA SING N N 9 SNM CB H3 SING N N 10 SNM CB H4 SING N N 11 SNM OG H5 SING N N 12 SNM C1 H6 SING N N 13 SNM C1 H7 SING N N 14 SNM C1 H8 SING N N 15 SNM C2 H9 SING N N 16 SNM C2 H10 SING N N 17 SNM C2 H11 SING N N 18 SNM 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 SNM InChI InChI 1.03 "InChI=1S/C5H11NO3/c1-6(2)4(3-7)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1" SNM InChIKey InChI 1.03 UHOZUUWRLMQQBZ-BYPYZUCNSA-N SNM SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@@H](CO)C(O)=O" SNM SMILES CACTVS 3.385 "CN(C)[CH](CO)C(O)=O" SNM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)[C@@H](CO)C(=O)O" SNM SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)C(CO)C(=O)O" # _pdbx_chem_comp_identifier.comp_id SNM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-(dimethylamino)-3-oxidanyl-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 SNM "Create component" 2017-12-12 EBI SNM "Initial release" 2018-05-30 RCSB SNM "Modify linking type" 2020-07-30 PDBE SNM "Modify backbone" 2023-11-03 PDBE #