data_EBN
#

_chem_comp.id                                   EBN
_chem_comp.name                                 "(S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H46 Cl2 N8 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3,4-dichlorophenylacetyl-Lys-Lys-GCMA"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-10-26
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       613.623
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EBN
_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       ?
_chem_comp.pdbx_subcomponent_list               "05R LYS LYS 05T"
_chem_comp.pdbx_processing_site                 EBI
#   #
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
EBN  CBE   CBE   C   0  1  N  N  N  48.455  -27.474  -22.856    3.904  -0.181   0.816  CBE   05R   1  
EBN  OBF   OBF   O   0  1  N  N  N  49.453  -27.275  -23.553    4.267  -0.548  -0.281  OBF   05R   2  
EBN  CBG   CBG   C   0  1  N  N  N  47.949  -28.891  -22.544    4.920   0.259   1.838  CBG   05R   3  
EBN  CBH   CBH   C   0  1  Y  N  N  48.959  -29.724  -22.124    6.304   0.143   1.252  CBH   05R   4  
EBN  CBI   CBI   C   0  1  Y  N  N  49.600  -30.525  -23.056    7.013  -1.036   1.386  CBI   05R   5  
EBN  CBJ   CBJ   C   0  1  Y  N  N  50.611  -31.362  -22.645    8.283  -1.144   0.850  CBJ   05R   6  
EBN  CBK   CBK   C   0  1  Y  N  N  50.949  -31.380  -21.301    8.844  -0.073   0.178  CBK   05R   7  
EBN  CLL   CLL   CL  0  0  N  N  N  52.181  -32.411  -20.779   10.438  -0.208  -0.496  CLL   05R   8  
EBN  CBM   CBM   C   0  1  Y  N  N  50.302  -30.580  -20.364    8.133   1.108   0.044  CBM   05R   9  
EBN  CLN   CLN   CL  0  0  N  N  N  50.778  -30.636  -18.642    8.835   2.454  -0.798  CLN   05R  10  
EBN  CBO   CBO   C   0  1  Y  N  N  49.288  -29.741  -20.779    6.861   1.213   0.577  CBO   05R  11  
EBN  NBD   NBD   N   0  1  N  N  N  47.689  -26.515  -22.317    2.591  -0.162   1.120  N     LYS  12  
EBN  CAX   CAX   C   0  1  N  N  S  47.955  -25.090  -22.534    1.603  -0.590   0.127  CA    LYS  13  
EBN  CAV   CAV   C   0  1  N  N  N  48.670  -24.453  -21.302    0.278   0.066   0.421  C     LYS  14  
EBN  OAW   OAW   O   0  1  N  N  N  49.326  -23.407  -21.435    0.170   0.816   1.368  O     LYS  15  
EBN  CAY   CAY   C   0  1  N  N  N  46.644  -24.381  -22.975    1.444  -2.110   0.188  CB    LYS  16  
EBN  CAZ   CAZ   C   0  1  N  N  N  45.344  -25.031  -22.437    2.756  -2.777  -0.233  CG    LYS  17  
EBN  CBA   CBA   C   0  1  N  N  N  44.468  -25.593  -23.587    2.597  -4.297  -0.172  CD    LYS  18  
EBN  CBB   CBB   C   0  1  N  N  N  43.906  -24.488  -24.514    3.908  -4.964  -0.592  CE    LYS  19  
EBN  NBC   NBC   N   0  1  N  N  N  42.575  -24.026  -24.085    3.756  -6.424  -0.534  NZ    LYS  20  
EBN  N     N     N   0  1  N  N  N  48.535  -25.148  -20.140   -0.787  -0.183  -0.367  N     LYS  21  
EBN  CA    CA    C   0  1  N  N  S  49.205  -24.763  -18.879   -2.075   0.454  -0.081  CA    LYS  22  
EBN  C     C     C   0  1  N  N  N  50.426  -25.692  -18.736   -3.189  -0.388  -0.647  C     LYS  23  
EBN  O     O     O   0  1  N  N  N  50.308  -26.853  -18.342   -2.932  -1.418  -1.232  O     LYS  24  
EBN  CB    CB    C   0  1  N  N  N  48.243  -24.806  -17.699   -2.110   1.844  -0.720  CB    LYS  25  
EBN  CG    CG    C   0  1  N  N  N  47.249  -23.670  -17.933   -1.060   2.737  -0.057  CG    LYS  26  
EBN  CD    CD    C   0  1  N  N  N  46.388  -23.462  -16.699   -1.095   4.127  -0.697  CD    LYS  27  
EBN  CE    CE    C   0  1  N  N  N  45.802  -22.060  -16.731   -0.045   5.021  -0.034  CE    LYS  28  
EBN  NZ    NZ    N   0  1  N  N  N  45.760  -21.486  -15.373   -0.079   6.354  -0.648  NZ    LYS  29  
EBN  CAA   CAA   C   0  1  N  N  N  52.391  -27.772  -22.455   -8.478   0.535   1.056  CAA   05T  30  
EBN  CAB   CAB   C   0  1  N  N  N  53.654  -27.364  -23.196   -9.599  -0.253   0.375  CAB   05T  31  
EBN  NAC   NAC   N   0  1  N  N  N  53.651  -27.687  -24.647  -10.887   0.384   0.661  NAC   05T  32  
EBN  CAD   CAD   C   0  1  N  N  N  52.661  -28.149  -25.467  -12.044  -0.357   0.623  CAD   05T  33  
EBN  NAE   NAE   N   0  1  N  N  N  51.392  -28.318  -25.054  -13.252   0.241   0.892  NAE   05T  34  
EBN  NAF   NAF   N   0  1  N  N  N  52.960  -28.453  -26.739  -11.995  -1.627   0.333  NAF   05T  35  
EBN  CAG   CAG   C   0  1  N  N  N  53.924  -25.902  -22.952   -9.364  -0.271  -1.137  CAG   05T  36  
EBN  CAH   CAH   C   0  1  N  N  N  54.111  -25.692  -21.437   -8.019  -0.936  -1.436  CAH   05T  37  
EBN  CAI   CAI   C   0  1  N  N  N  52.848  -26.093  -20.745   -6.898  -0.149  -0.755  CAI   05T  38  
EBN  CAJ   CAJ   C   0  1  N  N  N  52.614  -27.553  -20.965   -7.133  -0.130   0.757  CAJ   05T  39  
EBN  CAK   CAK   C   0  1  N  N  N  52.876  -25.800  -19.264   -5.553  -0.814  -1.054  CAK   05T  40  
EBN  NAL   NAL   N   0  1  N  N  N  51.584  -25.128  -19.148   -4.470   0.005  -0.503  NAL   05T  41  
EBN  HBG   HBG   H   0  1  N  N  N  47.189  -28.829  -21.751    4.730   1.296   2.116  HBG   05R  42  
EBN  HBGA  HBGA  H   0  0  N  N  N  47.497  -29.314  -23.453    4.845  -0.374   2.722  HBGA  05R  43  
EBN  HBI   HBI   H   0  1  N  N  N  49.308  -30.492  -24.095    6.576  -1.872   1.911  HBI   05R  44  
EBN  HBJ   HBJ   H   0  1  N  N  N  51.130  -31.991  -23.353    8.837  -2.065   0.955  HBJ   05R  45  
EBN  HBO   HBO   H   0  1  N  N  N  48.764  -29.114  -20.073    6.304   2.132   0.469  HBO   05R  46  
EBN  HNBD  HNBD  H   0  0  N  N  N  46.911  -26.780  -21.748    2.300   0.136   1.996  H     LYS  47  
EBN  HAX   HAX   H   0  1  N  N  N  48.655  -25.007  -23.378    1.938  -0.299  -0.869  HA    LYS  48  
EBN  HAY   HAY   H   0  1  N  N  N  46.680  -23.341  -22.618    1.195  -2.409   1.206  HB2   LYS  49  
EBN  HAYA  HAYA  H   0  0  N  N  N  46.602  -24.390  -24.074    0.646  -2.420  -0.488  HB3   LYS  50  
EBN  HAZ   HAZ   H   0  1  N  N  N  45.611  -25.853  -21.757    3.005  -2.478  -1.251  HG2   LYS  51  
EBN  HAZA  HAZA  H   0  0  N  N  N  44.767  -24.273  -21.887    3.553  -2.467   0.442  HG3   LYS  52  
EBN  HBAA  HBAA  H   0  0  N  N  N  45.080  -26.279  -24.191    2.348  -4.596   0.846  HD2   LYS  53  
EBN  HBAB  HBAB  H   0  0  N  N  N  43.624  -26.145  -23.147    1.799  -4.607  -0.847  HD3   LYS  54  
EBN  HBB   HBB   H   0  1  N  N  N  44.598  -23.633  -24.505    4.158  -4.665  -1.610  HE2   LYS  55  
EBN  HBBA  HBBA  H   0  0  N  N  N  43.830  -24.888  -25.536    4.706  -4.655   0.083  HE3   LYS  56  
EBN  HNBC  HNBC  H   0  0  N  N  N  42.251  -23.315  -24.709    2.981  -6.730  -1.102  HZ1   LYS  57  
EBN  HNBA  HNBA  H   0  0  N  N  N  41.936  -24.795  -24.095    4.610  -6.888  -0.807  HZ2   LYS  58  
EBN  HN    HN    H   0  1  N  N  N  47.953  -25.961  -20.139   -0.700  -0.783  -1.124  H     LYS  59  
EBN  HA    HA    H   0  1  N  N  N  49.576  -23.732  -18.979   -2.202   0.548   0.998  HA    LYS  60  
EBN  HB    HB    H   0  1  N  N  N  47.719  -25.773  -17.666   -1.894   1.759  -1.786  HB2   LYS  61  
EBN  HBA   HBA   H   0  1  N  N  N  48.787  -24.651  -16.755   -3.098   2.282  -0.584  HB3   LYS  62  
EBN  HG    HG    H   0  1  N  N  N  47.801  -22.744  -18.151   -1.275   2.822   1.008  HG2   LYS  63  
EBN  HGA   HGA   H   0  1  N  N  N  46.604  -23.922  -18.788   -0.071   2.299  -0.194  HG3   LYS  64  
EBN  HD    HD    H   0  1  N  N  N  45.574  -24.201  -16.689   -0.879   4.042  -1.762  HD2   LYS  65  
EBN  HDA   HDA   H   0  1  N  N  N  47.004  -23.583  -15.796   -2.084   4.565  -0.560  HD3   LYS  66  
EBN  HE    HE    H   0  1  N  N  N  46.425  -21.422  -17.375   -0.261   5.105   1.031  HE2   LYS  67  
EBN  HEA   HEA   H   0  1  N  N  N  44.781  -22.104  -17.137    0.944   4.582  -0.170  HE3   LYS  68  
EBN  HNZ   HNZ   H   0  1  N  N  N  45.372  -20.565  -15.412   -1.003   6.755  -0.591  HZ1   LYS  69  
EBN  HNZA  HNZA  H   0  0  N  N  N  45.192  -22.062  -14.785    0.606   6.964  -0.227  HZ2   LYS  70  
EBN  HAA   HAA   H   0  1  N  N  N  51.545  -27.158  -22.798   -8.470   1.557   0.677  HAA   05T  71  
EBN  HAAA  HAAA  H   0  0  N  N  N  52.175  -28.834  -22.646   -8.645   0.548   2.133  HAAA  05T  72  
EBN  HAB   HAB   H   0  1  N  N  N  54.484  -27.924  -22.740   -9.607  -1.275   0.754  HAB   05T  73  
EBN  HNAC  HNAC  H   0  0  N  N  N  54.529  -27.540  -25.103  -10.923   1.329   0.878  HNAC  05T  74  
EBN  HNAE  HNAE  H   0  0  N  N  N  50.701  -28.662  -25.690  -13.289   1.186   1.109  HNAE  05T  75  
EBN  HNAA  HNAA  H   0  0  N  N  N  51.140  -28.100  -24.111  -14.069  -0.282   0.865  HNAA  05T  76  
EBN  HNAF  HNAF  H   0  0  N  N  N  52.162  -28.783  -27.243  -12.812  -2.150   0.306  HNAF  05T  77  
EBN  HAG   HAG   H   0  1  N  N  N  54.837  -25.598  -23.485  -10.163  -0.832  -1.622  HAG   05T  78  
EBN  HAGA  HAGA  H   0  0  N  N  N  53.074  -25.302  -23.309   -9.356   0.751  -1.515  HAGA  05T  79  
EBN  HAH   HAH   H   0  1  N  N  N  54.945  -26.312  -21.076   -8.027  -1.958  -1.057  HAH   05T  80  
EBN  HAHA  HAHA  H   0  0  N  N  N  54.326  -24.633  -21.233   -7.852  -0.950  -2.513  HAHA  05T  81  
EBN  HAI   HAI   H   0  1  N  N  N  52.013  -25.534  -21.192   -6.890   0.873  -1.134  HAI   05T  82  
EBN  HAJ   HAJ   H   0  1  N  N  N  51.726  -27.878  -20.403   -6.334   0.431   1.242  HAJ   05T  83  
EBN  HAJA  HAJA  H   0  0  N  N  N  53.491  -28.127  -20.630   -7.141  -1.152   1.136  HAJA  05T  84  
EBN  HAK   HAK   H   0  1  N  N  N  52.920  -26.719  -18.661   -5.528  -1.804  -0.598  HAK   05T  85  
EBN  HAKA  HAKA  H   0  0  N  N  N  53.712  -25.140  -18.988   -5.425  -0.907  -2.132  HAKA  05T  86  
EBN  HNAL  HNAL  H   0  0  N  N  N  51.553  -24.160  -19.397   -4.675   0.829  -0.035  HNAL  05T  87  
#   #
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
EBN  NAL  C     SING  N  N   1  
EBN  CA   C     SING  N  N   2  
EBN  C    O     DOUB  N  N   3  
EBN  CAV  N     SING  N  N   4  
EBN  N    CA    SING  N  N   5  
EBN  N    HN    SING  N  N   6  
EBN  CA   CB    SING  N  N   7  
EBN  CA   HA    SING  N  N   8  
EBN  CG   CB    SING  N  N   9  
EBN  CB   HB    SING  N  N  10  
EBN  CB   HBA   SING  N  N  11  
EBN  CG   CD    SING  N  N  12  
EBN  CE   CD    SING  N  N  13  
EBN  CD   HD    SING  N  N  14  
EBN  CD   HDA   SING  N  N  15  
EBN  CE   NZ    SING  N  N  16  
EBN  CE   HE    SING  N  N  17  
EBN  CE   HEA   SING  N  N  18  
EBN  CG   HG    SING  N  N  19  
EBN  CG   HGA   SING  N  N  20  
EBN  NZ   HNZ   SING  N  N  21  
EBN  NZ   HNZA  SING  N  N  22  
EBN  CAB  CAA   SING  N  N  23  
EBN  CAA  CAJ   SING  N  N  24  
EBN  CAA  HAA   SING  N  N  25  
EBN  CAA  HAAA  SING  N  N  26  
EBN  NAC  CAB   SING  N  N  27  
EBN  CAB  CAG   SING  N  N  28  
EBN  CAB  HAB   SING  N  N  29  
EBN  CAD  NAC   SING  N  N  30  
EBN  NAC  HNAC  SING  N  N  31  
EBN  NAF  CAD   DOUB  N  N  32  
EBN  CAD  NAE   SING  N  N  33  
EBN  NAE  HNAE  SING  N  N  34  
EBN  NAE  HNAA  SING  N  N  35  
EBN  NAF  HNAF  SING  N  N  36  
EBN  CAG  CAH   SING  N  N  37  
EBN  CAG  HAG   SING  N  N  38  
EBN  CAG  HAGA  SING  N  N  39  
EBN  CAH  CAI   SING  N  N  40  
EBN  CAH  HAH   SING  N  N  41  
EBN  CAH  HAHA  SING  N  N  42  
EBN  CAJ  CAI   SING  N  N  43  
EBN  CAI  CAK   SING  N  N  44  
EBN  CAI  HAI   SING  N  N  45  
EBN  CAJ  HAJ   SING  N  N  46  
EBN  CAJ  HAJA  SING  N  N  47  
EBN  CAK  NAL   SING  N  N  48  
EBN  CAK  HAK   SING  N  N  49  
EBN  CAK  HAKA  SING  N  N  50  
EBN  NAL  HNAL  SING  N  N  51  
EBN  CAX  CAV   SING  N  N  52  
EBN  OAW  CAV   DOUB  N  N  53  
EBN  CAY  CAX   SING  N  N  54  
EBN  CAX  NBD   SING  N  N  55  
EBN  CAX  HAX   SING  N  N  56  
EBN  CAY  CAZ   SING  N  N  57  
EBN  CAY  HAY   SING  N  N  58  
EBN  CAY  HAYA  SING  N  N  59  
EBN  CBA  CAZ   SING  N  N  60  
EBN  CAZ  HAZ   SING  N  N  61  
EBN  CAZ  HAZA  SING  N  N  62  
EBN  CBB  CBA   SING  N  N  63  
EBN  CBA  HBAA  SING  N  N  64  
EBN  CBA  HBAB  SING  N  N  65  
EBN  CBB  NBC   SING  N  N  66  
EBN  CBB  HBB   SING  N  N  67  
EBN  CBB  HBBA  SING  N  N  68  
EBN  NBC  HNBC  SING  N  N  69  
EBN  NBC  HNBA  SING  N  N  70  
EBN  CBE  NBD   SING  N  N  71  
EBN  NBD  HNBD  SING  N  N  72  
EBN  OBF  CBE   DOUB  N  N  73  
EBN  CBE  CBG   SING  N  N  74  
EBN  CBG  CBH   SING  N  N  75  
EBN  CBG  HBG   SING  N  N  76  
EBN  CBG  HBGA  SING  N  N  77  
EBN  CBI  CBH   DOUB  Y  N  78  
EBN  CBH  CBO   SING  Y  N  79  
EBN  CBI  CBJ   SING  Y  N  80  
EBN  CBI  HBI   SING  N  N  81  
EBN  CBJ  CBK   DOUB  Y  N  82  
EBN  CBJ  HBJ   SING  N  N  83  
EBN  CBK  CLL   SING  N  N  84  
EBN  CBK  CBM   SING  Y  N  85  
EBN  CBO  CBM   DOUB  Y  N  86  
EBN  CBM  CLN   SING  N  N  87  
EBN  CBO  HBO   SING  N  N  88  
#   #
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
EBN  SMILES            ACDLabs               12.01  "Clc1ccc(cc1Cl)CC(=O)NC(C(=O)NC(C(=O)NCC2CCC(NC(=[N@H])N)CC2)CCCCN)CCCCN"  
EBN  InChI             InChI                 1.03   "InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/m0/s1"  
EBN  InChIKey          InChI                 1.03   OWKCLMWSCHVRNJ-BTDFZRAWSA-N  
EBN  SMILES_CANONICAL  CACTVS                3.370  "NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]2CC[C@@H](CC2)NC(N)=N"  
EBN  SMILES            CACTVS                3.370  "NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[CH]2CC[CH](CC2)NC(N)=N"  
EBN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "[H]/N=C(\N)/NC1CCC(CC1)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(c(c2)Cl)Cl"  
EBN  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cc(c(cc1CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC2CCC(CC2)NC(=N)N)Cl)Cl"  
#   #
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
EBN  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~2~-[(3,4-dichlorophenyl)acetyl]-L-lysyl-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide"  
EBN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2S)-6-azanyl-N-[(2S)-6-azanyl-1-[(4-carbamimidamidocyclohexyl)methylamino]-1-oxidanylidene-hexan-2-yl]-2-[2-(3,4-dichlorophenyl)ethanoylamino]hexanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EBN  "Create component"  2012-10-26  EBI   
EBN  "Modify name"       2013-01-24  EBI   
EBN  "Initial release"   2013-03-27  RCSB  
EBN  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EBN
_pdbx_chem_comp_synonyms.name        "3,4-dichlorophenylacetyl-Lys-Lys-GCMA"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
