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                    2009-01-07 
_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 InChI            InChI                1.02b "InChI=1/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/f/h12,14,16H" 
NSK InChIKey         InChI                1.02b XEOGRHZGJFTETQ-JLRWDBFIDG                                                                                                       
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"                                                                                                
# 
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" 
# 
