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                    2009-01-07 
_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        ? 
_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.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 49.346 6.879 -15.462 -1.910 -0.876 -1.859 N    DMK 1  
DMK CA   CA   C 0 1 N N S 49.138 6.899 -14.022 -2.746 -0.080 -0.953 CA   DMK 2  
DMK CB   CB   C 0 1 N N N 50.464 7.065 -13.274 -1.939 1.019  -0.197 CB   DMK 3  
DMK CG1  CG1  C 0 1 N N N 51.257 5.733 -13.142 -2.861 1.795  0.759  CG1  DMK 4  
DMK CG2  CG2  C 0 1 N N N 51.339 8.117 -14.019 -0.799 0.394  0.638  CG2  DMK 5  
DMK CG3  CG3  C 0 1 N N N 50.166 7.566 -11.832 -1.288 2.032  -1.168 CG3  DMK 6  
DMK OD1  OD1  O 0 1 N N N 50.827 4.760 -12.512 -3.432 1.023  1.719  OD1  DMK 7  
DMK OD2  OD2  O 0 1 N N N 52.390 5.515 -13.590 -3.086 2.997  0.681  OD2  DMK 8  
DMK C    C    C 0 1 N N N 48.183 8.050 -13.683 -3.885 0.491  -1.786 C    DMK 9  
DMK O    O    O 0 1 N N N 48.366 9.193 -14.121 -3.805 0.875  -2.944 O    DMK 10 
DMK OXT  O1   O 0 1 N Y N ?      ?     ?       -5.035 0.531  -1.065 OXT  DMK 11 
DMK H    1HN  H 0 1 N N N 48.462 6.768 -15.960 -1.829 -0.571 -2.801 H    DMK 12 
DMK H2   2HN  H 0 1 N Y N 50.021 6.165 -15.733 -1.631 -1.780 -1.555 H2   DMK 13 
DMK HCA  HCA  H 0 1 N N N 48.694 5.928 -13.700 -3.185 -0.789 -0.242 HCA  DMK 14 
DMK HG21 1HG2 H 0 0 N N N 52.304 8.237 -13.474 -0.351 1.136  1.309  HG21 DMK 15 
DMK HG22 2HG2 H 0 0 N N N 51.487 7.861 -15.094 0.000  0.000  0.000  HG22 DMK 16 
DMK HG23 3HG2 H 0 0 N N N 50.807 9.086 -14.161 -1.156 -0.433 1.261  HG23 DMK 17 
DMK HG31 1HG3 H 0 0 N N N 51.131 7.686 -11.287 -2.037 2.557  -1.771 HG31 DMK 18 
DMK HG32 2HG3 H 0 0 N N N 49.552 8.496 -11.822 -0.732 2.800  -0.616 HG32 DMK 19 
DMK HG33 3HG3 H 0 0 N N N 49.451 6.903 -11.290 -0.581 1.550  -1.851 HG33 DMK 20 
DMK HD1  OHD1 H 0 1 N N N 51.311 3.946 -12.431 -4.033 1.478  2.344  HD1  DMK 21 
DMK HO1  HO1  H 0 1 N N N -0.591 0.713 0.210   -5.780 0.903  -1.584 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  HCA  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 HO1  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              10.04 "O=C(O)C(C)(C)C(N)C(=O)O"                                                                     
DMK InChI            InChI                1.02b "InChI=1/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/f/h8,10H" 
DMK InChIKey         InChI                1.02b NWZACHOBRMGGPL-WUPGMSFSDR                                                                     
DMK SMILES_CANONICAL CACTVS               3.341 "CC(C)([C@H](N)C(O)=O)C(O)=O"                                                                 
DMK SMILES           CACTVS               3.341 "CC(C)([CH](N)C(O)=O)C(O)=O"                                                                  
DMK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)([C@@H](C(=O)O)N)C(=O)O"                                                                
DMK SMILES           "OpenEye OEToolkits" 1.5.0 "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              10.04 "3,3-dimethyl-L-aspartic acid"               
DMK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-2,2-dimethyl-butanedioic acid" 
# 
