data_NSK # _chem_comp.id NSK _chem_comp.name "N-SUCCINYL LYSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N~2~-(3-CARBOXYPROPANOYL)-L-LYSINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 246.260 _chem_comp.one_letter_code X _chem_comp.three_letter_code NSK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 NSK O1 O1 O 0 1 N N N -11.685 31.668 -28.130 -4.738 6.050 -0.734 O1 NSK 1 NSK O2 O2 O 0 1 N N N -11.852 33.001 -29.965 -5.114 3.822 -0.966 O2 NSK 2 NSK C1 C1 C 0 1 N N N -11.321 32.101 -29.250 -4.344 4.772 -0.975 C1 NSK 3 NSK C2 C2 C 0 1 N N N -10.060 31.465 -29.859 -2.860 4.694 -1.247 C2 NSK 4 NSK C3 C3 C 0 1 N N N -8.810 31.592 -28.995 -2.399 3.261 -1.490 C3 NSK 5 NSK O3 O3 O 0 1 N N N -6.828 30.258 -28.906 -0.165 4.146 -1.771 O3 NSK 6 NSK C4 C4 C 0 1 N N N -7.599 30.910 -29.602 -0.907 3.168 -1.757 C4 NSK 7 NSK N1 N1 N 0 1 N N N -7.463 31.112 -30.981 -0.505 1.856 -1.977 N1 NSK 8 NSK C5 C5 C 0 1 N N N -6.293 30.681 -31.787 0.859 1.484 -2.252 C5 NSK 9 NSK C6 C6 C 0 1 N N N -5.970 29.171 -31.575 1.053 1.632 -3.748 C6 NSK 10 NSK O4 O4 O 0 1 N N N -4.747 28.837 -31.596 0.205 1.389 -4.598 O4 NSK 11 NSK C7 C7 C 0 1 N N N -5.065 31.558 -31.439 1.172 0.050 -1.819 C7 NSK 12 NSK C8 C8 C 0 1 N N N -5.250 33.019 -31.881 1.045 -0.206 -0.312 C8 NSK 13 NSK C9 C9 C 0 1 N N N -3.935 33.792 -31.834 1.418 -1.636 0.092 C9 NSK 14 NSK C10 C10 C 0 1 N N N -4.162 35.258 -32.181 1.232 -1.902 1.588 C10 NSK 15 NSK N2 N2 N 0 1 N N N -4.356 35.387 -33.648 1.556 -3.279 1.941 N2 NSK 16 NSK O5 O5 O 0 1 N N N -6.987 28.433 -31.396 2.315 2.027 -4.060 O5 NSK 17 NSK HO1 HO1 H 0 1 N N N -12.469 32.127 -27.852 -5.695 6.160 -0.550 HO1 NSK 18 NSK H21 1H2 H 0 1 N N N -10.260 30.394 -30.007 -2.638 5.309 -2.127 H21 NSK 19 NSK H22 2H2 H 0 1 N N N -9.854 32.004 -30.795 -2.329 5.113 -0.384 H22 NSK 20 NSK H31 1H3 H 0 1 N N N -8.580 32.661 -28.874 -2.930 2.836 -2.351 H31 NSK 21 NSK H32 2H3 H 0 1 N N N -9.020 31.100 -28.034 -2.633 2.637 -0.619 H32 NSK 22 NSK HN1 HN1 H 0 1 N N N -8.207 31.580 -31.457 -1.198 1.113 -1.919 HN1 NSK 23 NSK H5 H5 H 0 1 N N N -6.543 30.813 -32.850 1.487 2.218 -1.737 H5 NSK 24 NSK H71 1H7 H 0 1 N N N -4.918 31.538 -30.349 0.498 -0.643 -2.341 H71 NSK 25 NSK H72 2H7 H 0 1 N N N -4.195 31.150 -31.974 2.187 -0.217 -2.141 H72 NSK 26 NSK H81 1H8 H 0 1 N N N -5.630 33.031 -32.913 0.003 -0.014 -0.024 H81 NSK 27 NSK H82 2H8 H 0 1 N N N -5.958 33.501 -31.191 1.659 0.516 0.238 H82 NSK 28 NSK H91 1H9 H 0 1 N N N -3.513 33.723 -30.820 2.457 -1.849 -0.185 H91 NSK 29 NSK H92 2H9 H 0 1 N N N -3.241 33.357 -32.568 0.790 -2.344 -0.464 H92 NSK 30 NSK H101 1H10 H 0 0 N N N -5.056 35.627 -31.657 1.862 -1.222 2.171 H101 NSK 31 NSK H102 2H10 H 0 0 N N N -3.290 35.851 -31.870 0.190 -1.699 1.862 H102 NSK 32 NSK HN21 1HN2 H 0 0 N N N -5.334 35.416 -33.854 1.032 -4.012 1.511 HN21 NSK 33 NSK HN22 2HN2 H 0 0 N N N -3.923 36.229 -33.969 2.137 -3.437 2.737 HN22 NSK 34 NSK HO5 HO5 H 0 1 N N N -6.708 27.534 -31.270 2.505 2.104 -5.019 HO5 NSK 35 # # 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 NSK O1 C1 SING N N 1 NSK O1 HO1 SING N N 2 NSK O2 C1 DOUB N N 3 NSK C1 C2 SING N N 4 NSK C2 C3 SING N N 5 NSK C2 H21 SING N N 6 NSK C2 H22 SING N N 7 NSK C3 C4 SING N N 8 NSK C3 H31 SING N N 9 NSK C3 H32 SING N N 10 NSK O3 C4 DOUB N N 11 NSK C4 N1 SING N N 12 NSK N1 C5 SING N N 13 NSK N1 HN1 SING N N 14 NSK C5 C6 SING N N 15 NSK C5 C7 SING N N 16 NSK C5 H5 SING N N 17 NSK C6 O4 DOUB N N 18 NSK C6 O5 SING N N 19 NSK C7 C8 SING N N 20 NSK C7 H71 SING N N 21 NSK C7 H72 SING N N 22 NSK C8 C9 SING N N 23 NSK C8 H81 SING N N 24 NSK C8 H82 SING N N 25 NSK C9 C10 SING N N 26 NSK C9 H91 SING N N 27 NSK C9 H92 SING N N 28 NSK C10 N2 SING N N 29 NSK C10 H101 SING N N 30 NSK C10 H102 SING N N 31 NSK N2 HN21 SING N N 32 NSK N2 HN22 SING N N 33 NSK O5 HO5 SING N N 34 # # 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 NSK SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCCCN)CCC(=O)O" NSK SMILES_CANONICAL CACTVS 3.341 "NCCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" NSK SMILES CACTVS 3.341 "NCCCC[CH](NC(=O)CCC(O)=O)C(O)=O" NSK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCN)C[C@@H](C(=O)O)NC(=O)CCC(=O)O" NSK SMILES "OpenEye OEToolkits" 1.5.0 "C(CCN)CC(C(=O)O)NC(=O)CCC(=O)O" NSK InChI InChI 1.03 "InChI=1S/C10H18N2O5/c11-6-2-1-3-7(10(16)17)12-8(13)4-5-9(14)15/h7H,1-6,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1" NSK InChIKey InChI 1.03 XEOGRHZGJFTETQ-ZETCQYMHSA-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 NSK "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-(3-carboxypropanoyl)-L-lysine" NSK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-6-amino-2-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic 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 NSK "Create component" 2007-04-05 RCSB NSK "Modify descriptor" 2011-06-04 RCSB NSK "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NSK _pdbx_chem_comp_synonyms.name "N~2~-(3-CARBOXYPROPANOYL)-L-LYSINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##