data_OEM # _chem_comp.id OEM _chem_comp.name "N-methyl-D-aspartic acid" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-17 _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 147.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OEM _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 3OEM _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 OEM C C C 0 1 N N N Y N Y 7.779 36.719 9.936 1.767 0.575 0.003 C OEM 1 OEM N N N 0 1 N N N Y Y N 9.392 38.495 9.628 0.344 -1.321 -0.531 N OEM 2 OEM O O O 0 1 N N N Y N Y 8.269 36.126 8.946 2.404 0.324 -0.992 O OEM 3 OEM CA CA C 0 1 N N R Y N N 8.034 38.198 10.053 0.415 -0.056 0.212 CA OEM 4 OEM CB CB C 0 1 N N N N N N 7.681 38.774 11.436 -0.674 0.894 -0.293 CB OEM 5 OEM CG CG C 0 1 N N N N N N 8.598 38.250 12.521 -2.030 0.318 0.027 CG OEM 6 OEM CAA CAA C 0 1 N N N N N N 9.839 39.857 9.387 0.850 -2.436 0.280 CAA OEM 7 OEM OD1 OD1 O 0 1 N N N N N N 9.753 37.914 12.200 -2.116 -0.742 0.600 OD1 OEM 8 OEM OD2 OD2 O 0 1 N N N N N N 8.171 38.170 13.694 -3.141 0.984 -0.325 OD2 OEM 9 OEM OXT OXT O 0 1 N Y N Y N Y 7.080 36.142 10.786 2.267 1.412 0.926 OXT OEM 10 OEM HA HA H 0 1 N N N Y N N 7.344 38.718 9.372 0.264 -0.249 1.274 HA OEM 11 OEM HB HB H 0 1 N N N N N N 7.776 39.869 11.395 -0.566 1.862 0.195 HB OEM 12 OEM HBA HBA H 0 1 N N N N N N 6.647 38.489 11.682 -0.577 1.017 -1.371 HBA OEM 13 OEM HAA HAA H 0 1 N N N N N N 10.894 39.848 9.076 1.861 -2.210 0.619 HAA OEM 14 OEM HAAA HAAA H 0 0 N N N N N N 9.227 40.308 8.592 0.201 -2.582 1.143 HAAA OEM 15 OEM HOD2 HOD2 H 0 0 N N N N N N 8.854 37.825 14.257 -3.988 0.575 -0.098 HOD2 OEM 16 OEM HXT HOXT H 0 0 N Y N Y N Y 6.994 35.224 10.556 3.138 1.792 0.748 HOXT OEM 17 OEM H H8 H 0 1 N Y N Y Y N 9.983 38.143 10.354 -0.596 -1.502 -0.849 H8 OEM 18 OEM H9 H9 H 0 1 N N N N N N 9.734 40.446 10.310 0.864 -3.345 -0.322 H9 OEM 19 # 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 OEM C CA SING N N 1 OEM C OXT SING N N 2 OEM N CA SING N N 3 OEM O C DOUB N N 4 OEM CA CB SING N N 5 OEM CA HA SING N N 6 OEM CB CG SING N N 7 OEM CB HB SING N N 8 OEM CB HBA SING N N 9 OEM CG OD2 SING N N 10 OEM CAA N SING N N 11 OEM CAA HAA SING N N 12 OEM CAA HAAA SING N N 13 OEM OD1 CG DOUB N N 14 OEM OD2 HOD2 SING N N 15 OEM OXT HXT SING N N 16 OEM N H SING N N 17 OEM CAA H9 SING N N 18 # 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 OEM SMILES ACDLabs 12.01 "O=C(O)C(NC)CC(=O)O" OEM SMILES_CANONICAL CACTVS 3.370 "CN[C@H](CC(O)=O)C(O)=O" OEM SMILES CACTVS 3.370 "CN[CH](CC(O)=O)C(O)=O" OEM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN[C@H](CC(=O)O)C(=O)O" OEM SMILES "OpenEye OEToolkits" 1.7.0 "CNC(CC(=O)O)C(=O)O" OEM InChI InChI 1.03 "InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1" OEM InChIKey InChI 1.03 HOKKHZGPKSLGJE-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 OEM "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-D-aspartic acid" OEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-(methylamino)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 OEM "Create component" 2010-08-17 RCSB OEM "Modify descriptor" 2011-06-04 RCSB OEM "Modify backbone" 2023-11-03 PDBE #