data_KKD # _chem_comp.id KKD _chem_comp.name "N-acetyl-L-aspartic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N O5" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-19 _chem_comp.pdbx_modified_date 2020-01-24 _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 175.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKD _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 6NBE _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 KKD N N1 N 0 1 N N N -27.114 -37.153 58.291 -0.549 -0.654 -0.510 N KKD 1 KKD CA C1 C 0 1 N N S -27.883 -37.466 57.102 -0.013 0.515 0.191 CA KKD 2 KKD C C2 C 0 1 N N N -26.976 -37.446 55.861 -0.907 1.702 -0.055 C KKD 3 KKD O O1 O 0 1 N N N -25.938 -36.849 55.880 -1.891 1.584 -0.746 O KKD 4 KKD CB C3 C 0 1 N N N -29.011 -36.442 56.903 1.394 0.819 -0.326 CB KKD 5 KKD CG C4 C 0 1 N N N -30.214 -36.715 57.818 2.318 -0.318 0.030 CG KKD 6 KKD OD1 O2 O 0 1 N N N -30.952 -35.750 58.150 1.893 -1.273 0.635 OD1 KKD 7 KKD OD2 O3 O 0 1 N N N -30.450 -37.870 58.290 3.611 -0.269 -0.326 OD2 KKD 8 KKD CT1 C5 C 0 1 N N N -26.047 -37.976 58.754 -1.500 -1.412 0.072 CT1 KKD 9 KKD CT2 C6 C 0 1 N N N -25.265 -37.555 59.979 -2.056 -2.611 -0.652 CT2 KKD 10 KKD OT O4 O 0 1 N N N -25.744 -38.924 58.137 -1.907 -1.129 1.179 OT KKD 11 KKD H H1 H 0 1 N N N -27.342 -36.327 58.806 -0.223 -0.881 -1.395 H KKD 12 KKD HA H2 H 0 1 N N N -28.328 -38.467 57.197 0.030 0.308 1.261 HA KKD 13 KKD OXT OXT O 0 1 N Y N -27.263 -37.950 55.007 -0.610 2.891 0.493 OXT KKD 14 KKD HB3 H4 H 0 1 N N N -28.620 -35.438 57.123 1.365 0.938 -1.410 HB3 KKD 15 KKD HB2 H5 H 0 1 N N N -29.346 -36.484 55.856 1.758 1.739 0.130 HB2 KKD 16 KKD H2 H6 H 0 1 N N N -31.204 -37.829 58.866 4.164 -1.021 -0.076 H2 KKD 17 KKD HT23 H7 H 0 0 N N N -24.437 -38.260 60.146 -1.572 -2.705 -1.625 HT23 KKD 18 KKD HT22 H8 H 0 0 N N N -24.861 -36.544 59.826 -1.868 -3.510 -0.065 HT22 KKD 19 KKD HT21 H9 H 0 0 N N N -25.929 -37.555 60.856 -3.129 -2.486 -0.792 HT21 KKD 20 KKD HXT H10 H 0 1 N N N -26.599 -37.841 54.336 -1.213 3.624 0.306 HXT KKD 21 # # 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 KKD C O DOUB N N 1 KKD C CA SING N N 2 KKD CB CA SING N N 3 KKD CB CG SING N N 4 KKD CA N SING N N 5 KKD CG OD1 DOUB N N 6 KKD CG OD2 SING N N 7 KKD OT CT1 DOUB N N 8 KKD N CT1 SING N N 9 KKD CT1 CT2 SING N N 10 KKD N H SING N N 11 KKD CA HA SING N N 12 KKD C OXT SING N N 13 KKD CB HB3 SING N N 14 KKD CB HB2 SING N N 15 KKD OD2 H2 SING N N 16 KKD CT2 HT23 SING N N 17 KKD CT2 HT22 SING N N 18 KKD CT2 HT21 SING N N 19 KKD OXT HXT SING N N 20 # # 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 KKD SMILES ACDLabs 12.01 "N(C(C)=O)C(C(=O)O)CC(=O)O" KKD InChI InChI 1.03 "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1" KKD InChIKey InChI 1.03 OTCCIMWXFLJLIA-BYPYZUCNSA-N KKD SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](CC(O)=O)C(O)=O" KKD SMILES CACTVS 3.385 "CC(=O)N[CH](CC(O)=O)C(O)=O" KKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H](CC(=O)O)C(=O)O" KKD SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC(CC(=O)O)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 KKD "SYSTEMATIC NAME" ACDLabs 12.01 "N-acetyl-L-aspartic acid" KKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-acetamidobutanedioic 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 KKD "Create component" 2018-12-19 RCSB KKD "Modify name" 2019-01-18 RCSB KKD "Other modification" 2019-01-23 RCSB KKD "Initial release" 2020-01-29 RCSB ##