data_IEL
# 
_chem_comp.id                                    IEL 
_chem_comp.name                                  "N~6~-[(1Z)-ethanimidoyl]-L-lysine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-26 
_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                        187.239 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     IEL 
_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        3DIR 
_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 
IEL O      O      O 0 1 N N N 34.601 17.058 21.974 4.730  -0.016 0.913  O      IEL 1  
IEL C      C      C 0 1 N N N 33.419 17.274 22.320 4.063  0.301  -0.044 C      IEL 2  
IEL OXT    OXT    O 0 1 N Y N 33.158 17.844 23.400 4.454  1.320  -0.826 OXT    IEL 3  
IEL CA     CA     C 0 1 N N S 32.312 16.865 21.390 2.797  -0.451 -0.363 CA     IEL 4  
IEL N      N      N 0 1 N N N 32.877 16.012 20.359 2.829  -1.765 0.293  N      IEL 5  
IEL CB     CB     C 0 1 N N N 31.184 16.129 22.108 1.591  0.343  0.144  CB     IEL 6  
IEL "CG'"  "CG'"  C 0 1 N N N 30.341 15.354 21.097 0.301  -0.357 -0.289 "CG'"  IEL 7  
IEL CG     CG     C 0 1 N N N 28.877 15.237 21.506 -0.904 0.436  0.219  CG     IEL 8  
IEL CD     CD     C 0 1 N N N 27.988 15.774 20.392 -2.194 -0.264 -0.214 CD     IEL 9  
IEL NE     NE     N 0 1 N N N 27.614 14.630 19.564 -3.349 0.496  0.271  NE     IEL 10 
IEL CZ     CZ     C 0 1 N N N 28.228 14.138 18.493 -4.619 0.058  0.004  CZ     IEL 11 
IEL NH1    NH1    N 0 1 N N N 29.347 14.649 18.005 -4.799 -1.026 -0.678 NH1    IEL 12 
IEL CH2    CH2    C 0 1 N N N 27.637 12.948 17.805 -5.807 0.840  0.503  CH2    IEL 13 
IEL HOXT   HOXT   H 0 0 N N N 33.967 18.054 23.851 5.275  1.770  -0.583 HOXT   IEL 14 
IEL HA     HA     H 0 1 N N N 31.871 17.775 20.957 2.716  -0.585 -1.442 HA     IEL 15 
IEL HN     HN     H 0 1 N N N 33.007 16.542 19.521 2.904  -1.667 1.294  HN     IEL 16 
IEL HNA    HNA    H 0 1 N N N 33.759 15.656 20.668 2.021  -2.314 0.042  HNA    IEL 17 
IEL HB     HB     H 0 1 N N N 31.614 15.427 22.837 1.626  0.401  1.232  HB     IEL 18 
IEL HBA    HBA    H 0 1 N N N 30.546 16.861 22.626 1.617  1.349  -0.274 HBA    IEL 19 
IEL "HG'"  "HG'"  H 0 1 N N N 30.389 15.880 20.132 0.267  -0.415 -1.377 "HG'"  IEL 20 
IEL "HG'A" "HG'A" H 0 0 N N N 30.750 14.335 21.038 0.276  -1.363 0.130  "HG'A" IEL 21 
IEL HG     HG     H 0 1 N N N 28.633 14.181 21.691 -0.870 0.494  1.306  HG     IEL 22 
IEL HGA    HGA    H 0 1 N N N 28.707 15.822 22.422 -0.879 1.443  -0.200 HGA    IEL 23 
IEL HD     HD     H 0 1 N N N 27.091 16.251 20.814 -2.229 -0.322 -1.302 HD     IEL 24 
IEL HDA    HDA    H 0 1 N N N 28.516 16.534 19.798 -2.219 -1.270 0.204  HDA    IEL 25 
IEL HNE    HNE    H 0 1 N N N 26.781 14.151 19.841 -3.214 1.309  0.783  HNE    IEL 26 
IEL HNH1   HNH1   H 0 0 N N N 29.610 15.429 18.572 -4.034 -1.529 -0.999 HNH1   IEL 27 
IEL HH2    HH2    H 0 1 N N N 27.492 13.175 16.738 -6.098 1.576  -0.246 HH2    IEL 28 
IEL HH2A   HH2A   H 0 0 N N N 28.317 12.090 17.908 -6.638 0.159  0.687  HH2A   IEL 29 
IEL HH2B   HH2B   H 0 0 N N N 26.667 12.704 18.263 -5.542 1.349  1.430  HH2B   IEL 30 
# 
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 
IEL O     C      DOUB N N 1  
IEL CA    C      SING N N 2  
IEL C     OXT    SING N N 3  
IEL OXT   HOXT   SING N N 4  
IEL N     CA     SING N N 5  
IEL CA    CB     SING N N 6  
IEL CA    HA     SING N N 7  
IEL N     HN     SING N N 8  
IEL N     HNA    SING N N 9  
IEL "CG'" CB     SING N N 10 
IEL CB    HB     SING N N 11 
IEL CB    HBA    SING N N 12 
IEL "CG'" CG     SING N N 13 
IEL "CG'" "HG'"  SING N N 14 
IEL "CG'" "HG'A" SING N N 15 
IEL CD    CG     SING N N 16 
IEL CG    HG     SING N N 17 
IEL CG    HGA    SING N N 18 
IEL NE    CD     SING N N 19 
IEL CD    HD     SING N N 20 
IEL CD    HDA    SING N N 21 
IEL CZ    NE     SING N N 22 
IEL NE    HNE    SING N N 23 
IEL CH2   CZ     SING N N 24 
IEL NH1   CZ     DOUB N N 25 
IEL NH1   HNH1   SING N N 26 
IEL CH2   HH2    SING N N 27 
IEL CH2   HH2A   SING N N 28 
IEL CH2   HH2B   SING N N 29 
# 
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 
IEL SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCCNC(=[N@H])C"                                                                                        
IEL InChI            InChI                1.02b "InChI=1/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1/f/h9,11-12H/b9-6-" 
IEL InChIKey         InChI                1.02b ONYFNWIHJBLQKE-IKWUCXJTDY                                                                                          
IEL SMILES_CANONICAL CACTVS               3.341 "CC(=N)NCCCC[C@H](N)C(O)=O"                                                                                        
IEL SMILES           CACTVS               3.341 "CC(=N)NCCCC[CH](N)C(O)=O"                                                                                         
IEL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/C)\NCCCC[C@@H](C(=O)O)N"                                                                                 
IEL SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=C(C)NCCCCC(C(=O)O)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 
IEL "SYSTEMATIC NAME" ACDLabs              10.04 "N~6~-[(1Z)-ethanimidoyl]-L-lysine"               
IEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-(ethanimidoylamino)hexanoic acid" 
# 
