data_DMK # _chem_comp.id DMK _chem_comp.name "3,3-DIMETHYL ASPARTIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-30 _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 161.156 _chem_comp.one_letter_code D _chem_comp.three_letter_code DMK _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 1NJT _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 DMK N N N 0 1 N N N Y Y N 49.346 6.879 -15.462 0.368 1.894 0.001 N DMK 1 DMK CA CA C 0 1 N N S Y N N 49.138 6.899 -14.022 0.552 0.524 0.496 CA DMK 2 DMK CB CB C 0 1 N N N N N N 50.464 7.065 -13.274 -0.478 -0.398 -0.160 CB DMK 3 DMK CG1 CG1 C 0 1 N N N N N N 51.257 5.733 -13.142 -1.867 0.077 0.182 CG1 DMK 4 DMK CG2 CG2 C 0 1 N N N N N N 51.339 8.117 -14.019 -0.290 -0.375 -1.678 CG2 DMK 5 DMK CG3 CG3 C 0 1 N N N N N N 50.166 7.566 -11.832 -0.287 -1.826 0.356 CG3 DMK 6 DMK OD1 OD1 O 0 1 N N N N N N 50.827 4.760 -12.512 -2.937 -0.584 -0.287 OD1 DMK 7 DMK OD2 OD2 O 0 1 N N N N N N 52.390 5.515 -13.590 -2.017 1.053 0.878 OD2 DMK 8 DMK C C C 0 1 N N N Y N Y 48.183 8.050 -13.683 1.941 0.048 0.154 C DMK 9 DMK O O O 0 1 N N N Y N Y 48.366 9.193 -14.121 2.566 0.592 -0.724 O DMK 10 DMK OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.483 -0.980 0.826 OXT DMK 11 DMK H H H 0 1 N N N Y Y N 48.466 6.770 -15.925 0.487 1.936 -1.000 H DMK 12 DMK H2 H2 H 0 1 N Y N Y Y N 49.769 7.738 -15.749 -0.532 2.259 0.273 H2 DMK 13 DMK HA HCA H 0 1 N N N Y N N 48.673 5.954 -13.704 0.418 0.507 1.578 HCA DMK 14 DMK HG21 HG21 H 0 0 N N N N N N 52.294 8.242 -13.488 0.714 -0.719 -1.925 HG21 DMK 15 DMK HG22 HG22 H 0 0 N N N N N N 51.533 7.772 -15.045 -1.024 -1.032 -2.145 HG22 DMK 16 DMK HG23 HG23 H 0 0 N N N N N N 50.808 9.080 -14.050 -0.427 0.642 -2.045 HG23 DMK 17 DMK HG31 HG31 H 0 0 N N N N N N 51.111 7.689 -11.283 -0.421 -1.842 1.438 HG31 DMK 18 DMK HG32 HG32 H 0 0 N N N N N N 49.642 8.532 -11.881 -1.021 -2.483 -0.111 HG32 DMK 19 DMK HG33 HG33 H 0 0 N N N N N N 49.534 6.831 -11.312 0.718 -2.170 0.109 HG33 DMK 20 DMK HD1 HD1 H 0 1 N N N N N N 51.475 4.065 -12.520 -3.807 -0.241 -0.041 HD1 DMK 21 DMK HXT HO1 H 0 1 N Y N Y N Y ? ? ? 3.376 -1.249 0.572 HO1 DMK 22 # 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 DMK N CA SING N N 1 DMK N H SING N N 2 DMK N H2 SING N N 3 DMK CA CB SING N N 4 DMK CA C SING N N 5 DMK CA HA SING N N 6 DMK CB CG1 SING N N 7 DMK CB CG2 SING N N 8 DMK CB CG3 SING N N 9 DMK CG1 OD1 SING N N 10 DMK CG1 OD2 DOUB N N 11 DMK CG2 HG21 SING N N 12 DMK CG2 HG22 SING N N 13 DMK CG2 HG23 SING N N 14 DMK CG3 HG31 SING N N 15 DMK CG3 HG32 SING N N 16 DMK CG3 HG33 SING N N 17 DMK OD1 HD1 SING N N 18 DMK C O DOUB N N 19 DMK C OXT SING N N 20 DMK OXT HXT SING N N 21 # 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 DMK SMILES ACDLabs 12.01 "NC(C(C(O)=O)(C)C)C(=O)O" DMK InChI InChI 1.03 "InChI=1S/C6H11NO4/c1-6(2,5(10)11)3(7)4(8)9/h3H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-/m1/s1" DMK InChIKey InChI 1.03 NWZACHOBRMGGPL-GSVOUGTGSA-N DMK SMILES_CANONICAL CACTVS 3.385 "CC(C)([C@H](N)C(O)=O)C(O)=O" DMK SMILES CACTVS 3.385 "CC(C)([CH](N)C(O)=O)C(O)=O" DMK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)([C@@H](C(=O)O)N)C(=O)O" DMK SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C(C(=O)O)N)C(=O)O" # 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 DMK "SYSTEMATIC NAME" ACDLabs 12.01 "3,3-dimethyl-L-aspartic acid" DMK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-azanyl-2,2-dimethyl-butanedioic 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 DMK "Create component" 2003-01-30 RCSB DMK "Modify descriptor" 2011-06-04 RCSB DMK "Other modification" 2015-05-19 RCSB DMK "Modify backbone" 2023-11-03 PDBE #