data_HUK
#

_chem_comp.id                                   HUK
_chem_comp.name                                 "butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H45 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   2
_chem_comp.pdbx_initial_date                    2018-12-19
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       399.656
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HUK
_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       6QAE
_chem_comp.pdbx_subcomponent_list               ?
_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
HUK  C10  C1   C  0  1  N  N  N  134.419  108.397  41.078  -1.453  -1.423  -2.062  C10  HUK   1  
HUK  C12  C2   C  0  1  N  N  N  132.698  110.659  41.344  -3.825  -1.018  -0.445  C12  HUK   2  
HUK  C13  C3   C  0  1  N  N  N  132.065  111.670  42.366  -5.188  -0.344  -0.277  C13  HUK   3  
HUK  C14  C4   C  0  1  N  N  N  132.754  113.051  42.277  -6.216  -1.371  -0.203  C14  HUK   4  
HUK  C15  C5   C  0  1  N  N  N  132.182  114.087  43.252  -7.635  -0.776  -0.099  C15  HUK   5  
HUK  C16  C6   C  0  1  N  N  N  130.957  114.837  42.738  -7.878  -0.364   1.328  C16  HUK   6  
HUK  C17  C7   C  0  1  N  N  N  129.642  114.076  42.927  -7.547   1.120   1.577  C17  HUK   7  
HUK  C20  C8   C  0  1  N  N  N  136.655  111.693  38.754   1.230  -0.879   0.415  C20  HUK   8  
HUK  C22  C9   C  0  1  Y  N  N  139.129  111.441  39.296   2.659  -2.950   0.033  C22  HUK   9  
HUK  C24  C10  C  0  1  Y  N  N  139.501  113.135  40.748   4.734  -2.236   0.515  C24  HUK  10  
HUK  C28  C11  C  0  1  Y  N  N  139.305  115.014  42.174   6.560  -0.825   1.157  C28  HUK  11  
HUK  C26  C12  C  0  1  Y  N  N  137.352  114.201  40.941   4.349   0.085   1.109  C26  HUK  12  
HUK  C25  C13  C  0  1  Y  N  N  138.126  113.175  40.364   3.854  -1.153   0.697  C25  HUK  13  
HUK  C18  C14  C  0  1  N  N  N  129.803  112.589  43.236  -6.251   1.569   0.876  C18  HUK  14  
HUK  C01  C15  C  0  1  N  N  N  135.475  105.857  35.603   3.997   5.038   0.283  C01  HUK  15  
HUK  C02  C16  C  0  1  N  N  N  135.489  107.294  35.077   2.848   4.047   0.485  C02  HUK  16  
HUK  C03  C17  C  0  1  N  N  N  134.727  108.274  35.992   3.006   2.878  -0.489  C03  HUK  17  
HUK  C04  C18  C  0  1  N  N  N  135.325  108.285  37.414   1.858   1.887  -0.287  C04  HUK  18  
HUK  C06  C19  C  0  1  N  N  N  134.379  110.681  37.368   1.868   1.254  -2.601  C06  HUK  19  
HUK  C07  C20  C  0  1  N  N  S  136.395  110.138  38.896   0.975  -0.242  -0.952  C07  HUK  20  
HUK  C08  C21  C  0  1  N  N  N  136.464  109.688  40.416  -0.401   0.428  -0.955  C08  HUK  21  
HUK  C11  C22  C  0  1  N  N  N  134.179  110.948  41.017  -2.754   0.048  -0.684  C11  HUK  22  
HUK  C19  C23  C  0  1  N  N  N  130.544  111.802  42.149  -5.154   0.543   0.984  C19  HUK  23  
HUK  C21  C24  C  0  1  Y  N  N  137.912  112.093  39.429   2.518  -1.660   0.374  C21  HUK  24  
HUK  C27  C25  C  0  1  Y  N  N  137.936  115.088  41.818   5.688   0.240   1.335  C27  HUK  25  
HUK  C29  C26  C  0  1  Y  N  N  140.103  114.034  41.641   6.094  -2.056   0.750  C29  HUK  26  
HUK  N05  N1   N  1  1  N  N  N  135.059  109.611  38.225   2.010   0.765  -1.223  N05  HUK  27  
HUK  N09  N2   N  1  1  N  N  N  135.159  109.701  41.275  -1.445  -0.600  -0.845  N09  HUK  28  
HUK  N23  N3   N  0  1  Y  N  N  140.084  112.060  40.075   3.976  -3.312   0.112  N23  HUK  29  
HUK  H1   H1   H  0  1  N  N  N  133.499  108.402  41.681  -0.461  -1.847  -2.219  H1   HUK  30  
HUK  H2   H2   H  0  1  N  N  N  134.160  108.280  40.015  -2.179  -2.227  -1.952  H2   HUK  31  
HUK  H3   H3   H  0  1  N  N  N  135.060  107.561  41.394  -1.723  -0.803  -2.917  H3   HUK  32  
HUK  H4   H4   H  0  1  N  N  N  132.121  110.705  40.409  -3.583  -1.580   0.458  H4   HUK  33  
HUK  H5   H5   H  0  1  N  N  N  132.628  109.647  41.769  -3.858  -1.697  -1.297  H5   HUK  34  
HUK  H6   H6   H  0  1  N  N  N  132.232  111.272  43.378  -5.379   0.285  -1.146  H6   HUK  35  
HUK  H7   H7   H  0  1  N  N  N  133.824  112.921  42.497  -6.159  -1.993  -1.096  H7   HUK  36  
HUK  H8   H8   H  0  1  N  N  N  132.634  113.434  41.253  -6.030  -1.995   0.672  H8   HUK  37  
HUK  H9   H9   H  0  1  N  N  N  131.901  113.566  44.179  -7.716   0.094  -0.750  H9   HUK  38  
HUK  H10  H10  H  0  1  N  N  N  132.969  114.824  43.469  -8.369  -1.525  -0.396  H10  HUK  39  
HUK  H11  H11  H  0  1  N  N  N  131.094  115.031  41.664  -8.925  -0.538   1.572  H11  HUK  40  
HUK  H12  H12  H  0  1  N  N  N  130.885  115.793  43.277  -7.259  -0.978   1.982  H12  HUK  41  
HUK  H13  H13  H  0  1  N  N  N  129.094  114.541  43.759  -8.373   1.730   1.213  H13  HUK  42  
HUK  H14  H14  H  0  1  N  N  N  129.055  114.172  42.002  -7.440   1.281   2.650  H14  HUK  43  
HUK  H15  H15  H  0  1  N  N  N  136.725  111.949  37.686   1.302  -0.098   1.172  H15  HUK  44  
HUK  H16  H16  H  0  1  N  N  N  135.815  112.240  39.208   0.406  -1.550   0.663  H16  HUK  45  
HUK  H17  H17  H  0  1  N  N  N  139.303  110.576  38.674   1.852  -3.607  -0.255  H17  HUK  46  
HUK  H18  H18  H  0  1  N  N  N  139.721  115.731  42.866   7.616  -0.687   1.339  H18  HUK  47  
HUK  H19  H19  H  0  1  N  N  N  136.304  114.292  40.696   3.676   0.918   1.249  H19  HUK  48  
HUK  H20  H20  H  0  1  N  N  N  128.801  112.151  43.358  -6.464   1.748  -0.178  H20  HUK  49  
HUK  H21  H21  H  0  1  N  N  N  130.364  112.490  44.177  -5.909   2.500   1.329  H21  HUK  50  
HUK  H22  H22  H  0  1  N  N  N  136.032  105.207  34.911   4.946   4.536   0.469  H22  HUK  51  
HUK  H23  H23  H  0  1  N  N  N  135.947  105.826  36.596   3.977   5.413  -0.740  H23  HUK  52  
HUK  H24  H24  H  0  1  N  N  N  134.436  105.505  35.680   3.884   5.871   0.978  H24  HUK  53  
HUK  H25  H25  H  0  1  N  N  N  136.534  107.629  34.997   2.868   3.672   1.509  H25  HUK  54  
HUK  H26  H26  H  0  1  N  N  N  135.022  107.308  34.081   1.899   4.549   0.300  H26  HUK  55  
HUK  H27  H27  H  0  1  N  N  N  134.792  109.287  35.567   2.987   3.253  -1.513  H27  HUK  56  
HUK  H28  H28  H  0  1  N  N  N  133.672  107.967  36.048   3.956   2.377  -0.304  H28  HUK  57  
HUK  H29  H29  H  0  1  N  N  N  134.890  107.445  37.976   1.878   1.512   0.736  H29  HUK  58  
HUK  H30  H30  H  0  1  N  N  N  136.413  108.146  37.330   0.908   2.389  -0.473  H30  HUK  59  
HUK  H31  H31  H  0  1  N  N  N  134.214  111.585  37.972   0.935   1.808  -2.696  H31  HUK  60  
HUK  H32  H32  H  0  1  N  N  N  135.022  110.926  36.510   2.706   1.909  -2.842  H32  HUK  61  
HUK  H33  H33  H  0  1  N  N  N  133.413  110.301  37.005   1.860   0.407  -3.288  H33  HUK  62  
HUK  H34  H34  H  0  1  N  N  N  137.225  109.632  38.381   1.006  -1.011  -1.723  H34  HUK  63  
HUK  H35  H35  H  0  1  N  N  N  136.847  108.657  40.429  -0.474   1.112  -0.109  H35  HUK  64  
HUK  H36  H36  H  0  1  N  N  N  137.184  110.353  40.916  -0.533   0.983  -1.883  H36  HUK  65  
HUK  H37  H37  H  0  1  N  N  N  134.514  111.787  41.644  -2.995   0.609  -1.587  H37  HUK  66  
HUK  H38  H38  H  0  1  N  N  N  134.251  111.231  39.956  -2.721   0.727   0.168  H38  HUK  67  
HUK  H39  H39  H  0  1  N  N  N  130.379  112.309  41.187  -5.313  -0.072   1.870  H39  HUK  68  
HUK  H40  H40  H  0  1  N  N  N  130.116  110.790  42.108  -4.189   1.046   1.053  H40  HUK  69  
HUK  H41  H41  H  0  1  N  N  N  137.328  115.869  42.250   6.070   1.198   1.654  H41  HUK  70  
HUK  H42  H42  H  0  1  N  N  N  141.149  113.958  41.898   6.780  -2.878   0.615  H42  HUK  71  
HUK  H43  H43  H  0  1  N  N  N  134.433  109.378  38.969   2.922   0.350  -1.106  H43  HUK  72  
HUK  H44  H44  H  0  1  N  N  N  135.438  109.750  42.234  -1.259  -1.185  -0.044  H44  HUK  73  
HUK  H45  H45  H  0  1  N  N  N  141.042  111.783  40.146   4.324  -4.196  -0.086  H45  HUK  74  
#   #
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
HUK  C02  C01  SING  N  N   1  
HUK  C02  C03  SING  N  N   2  
HUK  C03  C04  SING  N  N   3  
HUK  C06  N05  SING  N  N   4  
HUK  C04  N05  SING  N  N   5  
HUK  N05  C07  SING  N  N   6  
HUK  C20  C07  SING  N  N   7  
HUK  C20  C21  SING  N  N   8  
HUK  C07  C08  SING  N  N   9  
HUK  C22  C21  DOUB  Y  N  10  
HUK  C22  N23  SING  Y  N  11  
HUK  C21  C25  SING  Y  N  12  
HUK  N23  C24  SING  Y  N  13  
HUK  C25  C24  DOUB  Y  N  14  
HUK  C25  C26  SING  Y  N  15  
HUK  C08  N09  SING  N  N  16  
HUK  C24  C29  SING  Y  N  17  
HUK  C26  C27  DOUB  Y  N  18  
HUK  C11  N09  SING  N  N  19  
HUK  C11  C12  SING  N  N  20  
HUK  C10  N09  SING  N  N  21  
HUK  C12  C13  SING  N  N  22  
HUK  C29  C28  DOUB  Y  N  23  
HUK  C27  C28  SING  Y  N  24  
HUK  C19  C13  SING  N  N  25  
HUK  C19  C18  SING  N  N  26  
HUK  C14  C13  SING  N  N  27  
HUK  C14  C15  SING  N  N  28  
HUK  C16  C17  SING  N  N  29  
HUK  C16  C15  SING  N  N  30  
HUK  C17  C18  SING  N  N  31  
HUK  C10  H1   SING  N  N  32  
HUK  C10  H2   SING  N  N  33  
HUK  C10  H3   SING  N  N  34  
HUK  C12  H4   SING  N  N  35  
HUK  C12  H5   SING  N  N  36  
HUK  C13  H6   SING  N  N  37  
HUK  C14  H7   SING  N  N  38  
HUK  C14  H8   SING  N  N  39  
HUK  C15  H9   SING  N  N  40  
HUK  C15  H10  SING  N  N  41  
HUK  C16  H11  SING  N  N  42  
HUK  C16  H12  SING  N  N  43  
HUK  C17  H13  SING  N  N  44  
HUK  C17  H14  SING  N  N  45  
HUK  C20  H15  SING  N  N  46  
HUK  C20  H16  SING  N  N  47  
HUK  C22  H17  SING  N  N  48  
HUK  C28  H18  SING  N  N  49  
HUK  C26  H19  SING  N  N  50  
HUK  C18  H20  SING  N  N  51  
HUK  C18  H21  SING  N  N  52  
HUK  C01  H22  SING  N  N  53  
HUK  C01  H23  SING  N  N  54  
HUK  C01  H24  SING  N  N  55  
HUK  C02  H25  SING  N  N  56  
HUK  C02  H26  SING  N  N  57  
HUK  C03  H27  SING  N  N  58  
HUK  C03  H28  SING  N  N  59  
HUK  C04  H29  SING  N  N  60  
HUK  C04  H30  SING  N  N  61  
HUK  C06  H31  SING  N  N  62  
HUK  C06  H32  SING  N  N  63  
HUK  C06  H33  SING  N  N  64  
HUK  C07  H34  SING  N  N  65  
HUK  C08  H35  SING  N  N  66  
HUK  C08  H36  SING  N  N  67  
HUK  C11  H37  SING  N  N  68  
HUK  C11  H38  SING  N  N  69  
HUK  C19  H39  SING  N  N  70  
HUK  C19  H40  SING  N  N  71  
HUK  C27  H41  SING  N  N  72  
HUK  C29  H42  SING  N  N  73  
HUK  N05  H43  SING  N  N  74  
HUK  N09  H44  SING  N  N  75  
HUK  N23  H45  SING  N  N  76  
#   #
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
HUK  InChI             InChI                 1.03   "InChI=1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+2/t24-/m0/s1"  
HUK  InChIKey          InChI                 1.03   JNHBUJVXUSKTKS-DEOSSOPVSA-P  
HUK  SMILES_CANONICAL  CACTVS                3.385  "CCCC[NH+](C)[C@H](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23"  
HUK  SMILES            CACTVS                3.385  "CCCC[NH+](C)[CH](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23"  
HUK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCC[NH+](C)[C@@H](Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3"  
HUK  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCC[NH+](C)C(Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3"  
#
_pdbx_chem_comp_identifier.comp_id          HUK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HUK  "Create component"  2018-12-19  EBI   
HUK  "Initial release"   2019-03-27  RCSB  
##
