data_MND # _chem_comp.id MND _chem_comp.name N-methyl-D-asparagine _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-02 _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 146.144 _chem_comp.one_letter_code N _chem_comp.three_letter_code MND _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 2RPL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MND N N N 0 1 N N N Y Y N 8.200 1.610 -0.920 -0.787 1.699 -0.097 N MND 1 MND CA CA C 0 1 N N R Y N N 8.323 1.545 -2.363 -0.893 0.301 0.341 CA MND 2 MND CB CB C 0 1 N N N N N N 7.978 2.897 -3.040 0.155 -0.542 -0.388 CB MND 3 MND CG CG C 0 1 N N N N N N 7.111 3.926 -2.291 1.534 -0.098 0.026 CG MND 4 MND OD1 OD1 O 0 1 N N N N N N 6.570 3.701 -1.210 1.666 0.804 0.826 OD1 MND 5 MND ND2 ND2 N 0 1 N N N N N N 7.233 5.204 -2.674 2.621 -0.704 -0.492 ND2 MND 6 MND CE2 CE2 C 0 1 N N N N N N 6.323 6.272 -2.283 3.962 -0.272 -0.090 CE2 MND 7 MND C C C 0 1 N N N Y N Y 7.463 0.403 -2.892 -2.270 -0.223 0.022 C MND 8 MND O O O 0 1 N N N Y N Y 6.246 0.431 -2.716 -2.948 0.331 -0.811 O MND 9 MND OXT OXT O 0 1 N Y N Y N Y 8.076 -0.651 -3.447 -2.742 -1.303 0.663 OXT MND 10 MND H H H 0 1 N N N Y Y N 8.431 0.721 -0.525 -0.942 1.780 -1.090 H MND 11 MND H2 H2 H 0 1 N Y N Y Y N 8.824 2.305 -0.563 -1.425 2.288 0.417 H2 MND 12 MND HA HA H 0 1 N N N Y N N 9.374 1.343 -2.618 -0.722 0.243 1.416 HA MND 13 MND HB2 HB2 H 0 1 N N N N N N 8.939 3.394 -3.241 0.019 -1.593 -0.131 HB2 MND 14 MND HB3 HB3 H 0 1 N N N N N N 7.431 2.648 -3.962 0.040 -0.414 -1.464 HB3 MND 15 MND HD2 HD2 H 0 1 N N N N N N 8.001 5.441 -3.269 2.516 -1.425 -1.132 HD2 MND 16 MND HE21 HE21 H 0 0 N N N N N N 6.653 7.219 -2.735 4.098 0.779 -0.347 HE21 MND 17 MND HE22 HE22 H 0 0 N N N N N N 5.307 6.034 -2.631 4.077 -0.400 0.987 HE22 MND 18 MND HE23 HE23 H 0 0 N N N N N N 6.322 6.370 -1.187 4.708 -0.873 -0.609 HE23 MND 19 MND HXT HXT H 0 1 N Y N Y N Y 7.432 -1.317 -3.659 -3.630 -1.602 0.425 HXT MND 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 MND N CA SING N N 1 MND CA CB SING N N 2 MND CA C SING N N 3 MND CB CG SING N N 4 MND CG OD1 DOUB N N 5 MND CG ND2 SING N N 6 MND ND2 CE2 SING N N 7 MND C O DOUB N N 8 MND C OXT SING N N 9 MND N H SING N N 10 MND N H2 SING N N 11 MND CA HA SING N N 12 MND CB HB2 SING N N 13 MND CB HB3 SING N N 14 MND ND2 HD2 SING N N 15 MND CE2 HE21 SING N N 16 MND CE2 HE22 SING N N 17 MND CE2 HE23 SING N N 18 MND 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 MND SMILES ACDLabs 11.02 "O=C(NC)CC(N)C(=O)O" MND SMILES_CANONICAL CACTVS 3.352 "CNC(=O)C[C@@H](N)C(O)=O" MND SMILES CACTVS 3.352 "CNC(=O)C[CH](N)C(O)=O" MND SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNC(=O)C[C@H](C(=O)O)N" MND SMILES "OpenEye OEToolkits" 1.7.0 "CNC(=O)CC(C(=O)O)N" MND InChI InChI 1.03 "InChI=1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1" MND InChIKey InChI 1.03 CFRMVEKWKKDNAH-GSVOUGTGSA-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 MND "SYSTEMATIC NAME" ACDLabs 11.02 N-methyl-D-asparagine MND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-azanyl-4-(methylamino)-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 MND "Create component" 2008-06-02 PDBJ MND "Modify descriptor" 2011-06-04 RCSB MND "Modify backbone" 2023-11-03 PDBE #