data_DMH # _chem_comp.id DMH _chem_comp.name N4,N4-DIMETHYL-ASPARAGINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-08-24 _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 160.171 _chem_comp.one_letter_code N _chem_comp.three_letter_code DMH _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 1JQ7 _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 DMH N N N 0 1 N N N Y Y N 38.148 22.207 82.317 -1.652 -0.608 -1.110 N DMH 1 DMH CA CA C 0 1 N N S Y N N 38.498 20.952 81.649 -0.480 0.274 -1.180 CA DMH 2 DMH CB CB C 0 1 N N N N N N 39.297 20.041 82.593 0.469 -0.045 -0.024 CB DMH 3 DMH CG CG C 0 1 N N N N N N 40.798 20.236 82.452 -0.243 0.169 1.285 CG DMH 4 DMH OD1 OD1 O 0 1 N N N N N N 41.273 20.567 81.363 -1.397 0.542 1.293 OD1 DMH 5 DMH ND2 ND2 N 0 1 N N N N N N 41.566 20.005 83.544 0.401 -0.052 2.447 ND2 DMH 6 DMH CE1 CE1 C 0 1 N N N N N N 41.099 19.544 84.865 -0.292 0.156 3.721 CE1 DMH 7 DMH CE2 CE2 C 0 1 N N N N N N 43.027 20.226 83.513 1.795 -0.502 2.438 CE2 DMH 8 DMH C C C 0 1 N N N Y N Y 37.236 20.226 81.153 0.233 0.059 -2.490 C DMH 9 DMH O O O 0 1 N N N Y N Y 36.371 19.828 81.954 0.197 -1.022 -3.027 O DMH 10 DMH OXT OXT O 0 1 N Y N Y N Y 37.140 20.047 79.833 0.907 1.069 -3.061 OXT DMH 11 DMH H2 H2 H 0 1 N Y N Y Y N 37.617 22.811 81.690 -1.307 -1.554 -1.180 H2 DMH 12 DMH H H H 0 1 N N N Y Y N 38.971 22.678 82.691 -2.035 -0.507 -0.182 H DMH 13 DMH HA HA1 H 0 1 N N N Y N N 39.134 21.197 80.766 -0.802 1.313 -1.109 HA1 DMH 14 DMH HB2 HB2 H 0 1 N N N N N N 38.971 20.174 83.651 1.339 0.609 -0.076 HB2 DMH 15 DMH HB3 HB3 H 0 1 N N N N N N 39.015 18.971 82.453 0.792 -1.084 -0.096 HB3 DMH 16 DMH HE11 HE11 H 0 0 N N N N N N 41.731 19.353 85.763 0.384 -0.071 4.545 HE11 DMH 17 DMH HE12 HE12 H 0 0 N N N N N N 40.311 20.264 85.185 -0.614 1.195 3.793 HE12 DMH 18 DMH HE13 HE13 H 0 0 N N N N N N 40.527 18.604 84.682 -1.161 -0.498 3.773 HE13 DMH 19 DMH HE21 HE21 H 0 0 N N N N N N 43.659 20.035 84.411 2.137 -0.601 1.408 HE21 DMH 20 DMH HE22 HE22 H 0 0 N N N N N N 43.447 19.636 82.664 2.415 0.226 2.959 HE22 DMH 21 DMH HE23 HE23 H 0 0 N N N N N N 43.210 21.273 83.177 1.869 -1.467 2.939 HE23 DMH 22 DMH HXT HXT H 0 1 N Y N Y N Y 36.360 19.598 79.526 1.365 0.931 -3.902 HXT DMH 23 # 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 DMH N CA SING N N 1 DMH N H2 SING N N 2 DMH N H SING N N 3 DMH CA CB SING N N 4 DMH CA C SING N N 5 DMH CA HA SING N N 6 DMH CB CG SING N N 7 DMH CB HB2 SING N N 8 DMH CB HB3 SING N N 9 DMH CG OD1 DOUB N N 10 DMH CG ND2 SING N N 11 DMH ND2 CE1 SING N N 12 DMH ND2 CE2 SING N N 13 DMH CE1 HE11 SING N N 14 DMH CE1 HE12 SING N N 15 DMH CE1 HE13 SING N N 16 DMH CE2 HE21 SING N N 17 DMH CE2 HE22 SING N N 18 DMH CE2 HE23 SING N N 19 DMH C O DOUB N N 20 DMH C OXT SING N N 21 DMH OXT HXT SING N N 22 # 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 DMH SMILES ACDLabs 10.04 "O=C(N(C)C)CC(N)C(=O)O" DMH SMILES_CANONICAL CACTVS 3.341 "CN(C)C(=O)C[C@H](N)C(O)=O" DMH SMILES CACTVS 3.341 "CN(C)C(=O)C[CH](N)C(O)=O" DMH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)C[C@@H](C(=O)O)N" DMH SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)CC(C(=O)O)N" DMH InChI InChI 1.03 "InChI=1S/C6H12N2O3/c1-8(2)5(9)3-4(7)6(10)11/h4H,3,7H2,1-2H3,(H,10,11)/t4-/m0/s1" DMH InChIKey InChI 1.03 AHEBZPSPUGRPFZ-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 DMH "SYSTEMATIC NAME" ACDLabs 10.04 N,N-dimethyl-L-asparagine DMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-dimethylamino-4-oxo-butanoic 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 DMH "Create component" 2001-08-24 RCSB DMH "Modify descriptor" 2011-06-04 RCSB DMH "Modify backbone" 2023-11-03 PDBE #