data_TBK
#

_chem_comp.id                                   TBK
_chem_comp.name                                 "~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H42 N6 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-20
_chem_comp.pdbx_modified_date                   2021-02-26
_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                       622.778
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TBK
_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       7BCM
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
TBK  C1   C1   C  0  1  N  N  S  -14.903  -19.423  27.621   -2.514   0.430   1.373  C1   TBK   1  
TBK  C3   C2   C  0  1  N  N  S  -17.983  -21.409  26.538   -5.801  -1.217   0.308  C3   TBK   2  
TBK  C5   C3   C  0  1  N  N  N  -18.819  -23.985  29.942  -10.242  -0.318  -1.790  C5   TBK   3  
TBK  C6   C4   C  0  1  N  N  N  -19.626  -23.713  25.943   -8.441  -2.520   0.391  C6   TBK   4  
TBK  N2   N1   N  0  1  N  N  N  -19.075  -23.452  27.286   -8.072  -1.455  -0.553  N2   TBK   5  
TBK  N4   N2   N  0  1  Y  N  N   -9.573  -11.467  20.514    8.429   0.814  -2.111  N4   TBK   6  
TBK  C28  C5   C  0  1  Y  N  N  -12.504  -12.150  18.615   10.077  -1.916  -0.729  C28  TBK   7  
TBK  C27  C6   C  0  1  Y  N  N  -10.251  -11.664  19.380    9.471  -0.005  -1.990  C27  TBK   8  
TBK  C26  C7   C  0  1  Y  N  N  -10.510  -11.612  21.514    7.465   0.440  -1.285  C26  TBK   9  
TBK  C29  C8   C  0  1  Y  N  N  -12.082  -12.164  17.330   11.284  -1.962  -1.338  C29  TBK  10  
TBK  C30  C9   C  0  1  Y  N  N  -10.719  -11.937  17.028   11.619  -1.007  -2.308  C30  TBK  11  
TBK  C24  C10  C  0  1  N  N  N  -13.030  -12.271  21.680    7.178  -1.400   0.393  C24  TBK  12  
TBK  C20  C11  C  0  1  Y  N  N  -15.087  -15.495  25.882    2.192   0.162   2.811  C20  TBK  13  
TBK  C13  C12  C  0  1  N  N  N   -9.961  -21.603  27.987   -1.024   6.468   0.324  C13  TBK  14  
TBK  C12  C13  C  0  1  N  N  N  -10.705  -20.335  28.387   -0.936   5.163   1.118  C12  TBK  15  
TBK  C9   C14  C  0  1  N  N  N  -14.361  -19.266  29.037   -2.602   1.736   0.580  C9   TBK  16  
TBK  N    N3   N  0  1  N  N  N  -14.989  -18.143  26.931   -1.164  -0.126   1.251  N    TBK  17  
TBK  C    C15  C  0  1  N  N  N  -14.100  -17.810  25.987   -0.186   0.292   2.079  C    TBK  18  
TBK  O    O1   O  0  1  N  N  N  -13.189  -18.572  25.677   -0.424   1.130   2.927  O    TBK  19  
TBK  C10  C16  C  0  1  N  N  N  -12.849  -19.261  29.034   -1.676   2.778   1.210  C10  TBK  20  
TBK  C11  C17  C  0  1  N  N  N  -12.192  -20.571  28.590   -1.764   4.084   0.417  C11  TBK  21  
TBK  C14  C18  C  0  1  N  N  N  -10.141  -22.685  29.025   -0.479   6.245  -1.088  C14  TBK  22  
TBK  C15  C19  C  0  1  N  N  N  -11.615  -22.967  29.257   -1.307   5.166  -1.788  C15  TBK  23  
TBK  C16  C20  C  0  1  N  N  N  -12.404  -21.697  29.597   -1.219   3.860  -0.995  C16  TBK  24  
TBK  C17  C21  C  0  1  Y  N  N  -14.247  -16.463  25.340    1.177  -0.269   1.956  C17  TBK  25  
TBK  C18  C22  C  0  1  Y  N  N  -13.481  -16.120  24.225    1.453  -1.231   0.983  C18  TBK  26  
TBK  C19  C23  C  0  1  Y  N  N  -13.514  -14.832  23.709    2.727  -1.750   0.873  C19  TBK  27  
TBK  C2   C24  C  0  1  N  N  N  -16.238  -20.158  27.722   -3.514  -0.557   0.829  C2   TBK  28  
TBK  C21  C25  C  0  1  Y  N  N  -15.109  -14.204  25.370    3.462  -0.361   2.687  C21  TBK  29  
TBK  C22  C26  C  0  1  Y  N  N  -14.305  -13.845  24.292    3.729  -1.319   1.724  C22  TBK  30  
TBK  C23  C27  C  0  1  N  N  N  -14.266  -12.416  23.800    5.117  -1.890   1.598  C23  TBK  31  
TBK  C25  C28  C  0  1  Y  N  N  -11.754  -11.899  21.029    7.899  -0.678  -0.591  C25  TBK  32  
TBK  C31  C29  C  0  1  Y  N  N   -9.816  -11.678  18.029   10.721  -0.035  -2.634  C31  TBK  33  
TBK  C4   C30  C  0  1  N  N  N  -17.796  -22.727  27.257   -7.059  -0.471  -0.147  C4   TBK  34  
TBK  C7   C31  C  0  1  N  N  N  -19.744  -22.449  25.106   -7.167  -3.243   0.840  C7   TBK  35  
TBK  C8   C32  C  0  1  N  N  N  -18.426  -21.679  25.115   -6.176  -2.221   1.401  C8   TBK  36  
TBK  N1   N4   N  0  1  N  N  N  -16.714  -20.694  26.595   -4.829  -0.258   0.837  N1   TBK  37  
TBK  N3   N5   N  0  1  N  N  N  -13.093  -12.067  23.003    5.898  -1.076   0.663  N3   TBK  38  
TBK  N5   N6   N  0  1  Y  N  N  -11.598  -11.915  19.634    9.176  -0.950  -1.048  N5   TBK  39  
TBK  O1   O2   O  0  1  N  N  N  -20.582  -25.053  28.380   -9.175  -2.704  -2.327  O1   TBK  40  
TBK  O2   O3   O  0  1  N  N  N  -18.213  -25.623  28.047   -7.824  -0.699  -2.853  O2   TBK  41  
TBK  O3   O4   O  0  1  N  N  N  -16.802  -20.262  28.809   -3.137  -1.619   0.383  O3   TBK  42  
TBK  O4   O5   O  0  1  N  N  N  -13.938  -12.781  21.040    7.714  -2.313   0.994  O4   TBK  43  
TBK  S    S1   S  0  1  N  N  N  -19.211  -24.656  28.373   -8.784  -1.367  -2.045  S    TBK  44  
TBK  H1   H1   H  0  1  N  N  N  -14.207  -20.071  27.068   -2.732   0.627   2.423  H1   TBK  45  
TBK  H2   H2   H  0  1  N  N  N  -18.762  -20.827  27.052   -5.366  -1.747  -0.539  H2   TBK  46  
TBK  H3   H3   H  0  1  N  N  N  -18.899  -24.771  30.708   -9.926   0.662  -1.431  H3   TBK  47  
TBK  H4   H4   H  0  1  N  N  N  -17.792  -23.592  29.926  -10.777  -0.204  -2.733  H4   TBK  48  
TBK  H5   H5   H  0  1  N  N  N  -19.519  -23.170  30.178  -10.898  -0.780  -1.053  H5   TBK  49  
TBK  H6   H6   H  0  1  N  N  N  -20.626  -24.158  26.052   -8.938  -2.084   1.257  H6   TBK  50  
TBK  H7   H7   H  0  1  N  N  N  -18.965  -24.421  25.422   -9.111  -3.226  -0.099  H7   TBK  51  
TBK  H8   H8   H  0  1  N  N  N  -13.545  -12.322  18.845    9.827  -2.655   0.018  H8   TBK  52  
TBK  H9   H9   H  0  1  N  N  N  -10.285  -11.510  22.565    6.505   0.922  -1.172  H9   TBK  53  
TBK  H10  H10  H  0  1  N  N  N  -12.787  -12.349  16.533   11.991  -2.734  -1.075  H10  TBK  54  
TBK  H11  H11  H  0  1  N  N  N  -10.386  -11.968  16.001   12.582  -1.042  -2.795  H11  TBK  55  
TBK  H12  H12  H  0  1  N  N  N  -15.730  -15.751  26.711    1.984   0.906   3.566  H12  TBK  56  
TBK  H13  H13  H  0  1  N  N  N  -10.352  -21.961  27.023   -2.064   6.789   0.266  H13  TBK  57  
TBK  H14  H14  H  0  1  N  N  N   -8.890  -21.375  27.887   -0.434   7.237   0.824  H14  TBK  58  
TBK  H15  H15  H  0  1  N  N  N  -10.277  -19.957  29.327    0.104   4.842   1.176  H15  TBK  59  
TBK  H16  H16  H  0  1  N  N  N  -10.572  -19.584  27.595   -1.324   5.322   2.124  H16  TBK  60  
TBK  H17  H17  H  0  1  N  N  N  -14.724  -18.317  29.459   -2.297   1.556  -0.451  H17  TBK  61  
TBK  H18  H18  H  0  1  N  N  N  -14.718  -20.103  29.655   -3.628   2.103   0.597  H18  TBK  62  
TBK  H19  H19  H  0  1  N  N  N  -15.722  -17.504  27.166   -0.974  -0.794   0.574  H19  TBK  63  
TBK  H20  H20  H  0  1  N  N  N  -12.508  -19.039  30.056   -1.980   2.958   2.241  H20  TBK  64  
TBK  H21  H21  H  0  1  N  N  N  -12.513  -18.465  28.354   -0.650   2.411   1.193  H21  TBK  65  
TBK  H22  H22  H  0  1  N  N  N  -12.634  -20.874  27.629   -2.804   4.404   0.359  H22  TBK  66  
TBK  H23  H23  H  0  1  N  N  N   -9.648  -23.605  28.677   -0.542   7.175  -1.653  H23  TBK  67  
TBK  H24  H24  H  0  1  N  N  N   -9.683  -22.358  29.970    0.561   5.924  -1.030  H24  TBK  68  
TBK  H25  H25  H  0  1  N  N  N  -12.038  -23.412  28.344   -2.347   5.486  -1.847  H25  TBK  69  
TBK  H26  H26  H  0  1  N  N  N  -11.712  -23.678  30.091   -0.919   5.006  -2.795  H26  TBK  70  
TBK  H27  H27  H  0  1  N  N  N  -12.087  -21.343  30.589   -0.179   3.539  -0.937  H27  TBK  71  
TBK  H28  H28  H  0  1  N  N  N  -13.475  -21.947  29.622   -1.809   3.091  -1.495  H28  TBK  72  
TBK  H29  H29  H  0  1  N  N  N  -12.855  -16.866  23.758    0.672  -1.568   0.318  H29  TBK  73  
TBK  H30  H30  H  0  1  N  N  N  -12.917  -14.591  22.842    2.942  -2.494   0.121  H30  TBK  74  
TBK  H31  H31  H  0  1  N  N  N  -15.760  -13.467  25.816    4.250  -0.025   3.345  H31  TBK  75  
TBK  H32  H32  H  0  1  N  N  N  -14.292  -11.753  24.677    5.602  -1.886   2.575  H32  TBK  76  
TBK  H33  H33  H  0  1  N  N  N  -15.161  -12.243  23.184    5.057  -2.913   1.227  H33  TBK  77  
TBK  H34  H34  H  0  1  N  N  N   -8.780  -11.486  17.790   10.967   0.706  -3.380  H34  TBK  78  
TBK  H35  H35  H  0  1  N  N  N  -17.044  -23.330  26.728   -7.444   0.132   0.675  H35  TBK  79  
TBK  H36  H36  H  0  1  N  N  N  -17.457  -22.539  28.286   -6.816   0.173  -0.993  H36  TBK  80  
TBK  H37  H37  H  0  1  N  N  N  -20.539  -21.812  25.522   -7.415  -3.971   1.612  H37  TBK  81  
TBK  H38  H38  H  0  1  N  N  N  -19.997  -22.722  24.071   -6.719  -3.754  -0.012  H38  TBK  82  
TBK  H39  H39  H  0  1  N  N  N  -17.655  -22.273  24.602   -5.279  -2.736   1.745  H39  TBK  83  
TBK  H40  H40  H  0  1  N  N  N  -18.561  -20.722  24.590   -6.634  -1.692   2.238  H40  TBK  84  
TBK  H41  H41  H  0  1  N  N  N  -16.178  -20.601  25.756   -5.130   0.592   1.194  H41  TBK  85  
TBK  H42  H42  H  0  1  N  N  N  -12.305  -11.659  23.463    5.493  -0.303   0.238  H42  TBK  86  
#   #
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
TBK  C30  C29  SING  Y  N   1  
TBK  C30  C31  DOUB  Y  N   2  
TBK  C29  C28  DOUB  Y  N   3  
TBK  C31  C27  SING  Y  N   4  
TBK  C28  N5   SING  Y  N   5  
TBK  C27  N5   SING  Y  N   6  
TBK  C27  N4   DOUB  Y  N   7  
TBK  N5   C25  SING  Y  N   8  
TBK  N4   C26  SING  Y  N   9  
TBK  C25  C26  DOUB  Y  N  10  
TBK  C25  C24  SING  N  N  11  
TBK  O4   C24  DOUB  N  N  12  
TBK  C24  N3   SING  N  N  13  
TBK  N3   C23  SING  N  N  14  
TBK  C19  C18  DOUB  Y  N  15  
TBK  C19  C22  SING  Y  N  16  
TBK  C23  C22  SING  N  N  17  
TBK  C18  C17  SING  Y  N  18  
TBK  C22  C21  DOUB  Y  N  19  
TBK  C7   C8   SING  N  N  20  
TBK  C7   C6   SING  N  N  21  
TBK  C8   C3   SING  N  N  22  
TBK  C17  C20  DOUB  Y  N  23  
TBK  C17  C    SING  N  N  24  
TBK  C21  C20  SING  Y  N  25  
TBK  O    C    DOUB  N  N  26  
TBK  C6   N2   SING  N  N  27  
TBK  C    N    SING  N  N  28  
TBK  C3   N1   SING  N  N  29  
TBK  C3   C4   SING  N  N  30  
TBK  N1   C2   SING  N  N  31  
TBK  N    C1   SING  N  N  32  
TBK  C4   N2   SING  N  N  33  
TBK  N2   S    SING  N  N  34  
TBK  C1   C2   SING  N  N  35  
TBK  C1   C9   SING  N  N  36  
TBK  C2   O3   DOUB  N  N  37  
TBK  C13  C12  SING  N  N  38  
TBK  C13  C14  SING  N  N  39  
TBK  O2   S    DOUB  N  N  40  
TBK  S    O1   DOUB  N  N  41  
TBK  S    C5   SING  N  N  42  
TBK  C12  C11  SING  N  N  43  
TBK  C11  C10  SING  N  N  44  
TBK  C11  C16  SING  N  N  45  
TBK  C14  C15  SING  N  N  46  
TBK  C10  C9   SING  N  N  47  
TBK  C15  C16  SING  N  N  48  
TBK  C1   H1   SING  N  N  49  
TBK  C3   H2   SING  N  N  50  
TBK  C5   H3   SING  N  N  51  
TBK  C5   H4   SING  N  N  52  
TBK  C5   H5   SING  N  N  53  
TBK  C6   H6   SING  N  N  54  
TBK  C6   H7   SING  N  N  55  
TBK  C28  H8   SING  N  N  56  
TBK  C26  H9   SING  N  N  57  
TBK  C29  H10  SING  N  N  58  
TBK  C30  H11  SING  N  N  59  
TBK  C20  H12  SING  N  N  60  
TBK  C13  H13  SING  N  N  61  
TBK  C13  H14  SING  N  N  62  
TBK  C12  H15  SING  N  N  63  
TBK  C12  H16  SING  N  N  64  
TBK  C9   H17  SING  N  N  65  
TBK  C9   H18  SING  N  N  66  
TBK  N    H19  SING  N  N  67  
TBK  C10  H20  SING  N  N  68  
TBK  C10  H21  SING  N  N  69  
TBK  C11  H22  SING  N  N  70  
TBK  C14  H23  SING  N  N  71  
TBK  C14  H24  SING  N  N  72  
TBK  C15  H25  SING  N  N  73  
TBK  C15  H26  SING  N  N  74  
TBK  C16  H27  SING  N  N  75  
TBK  C16  H28  SING  N  N  76  
TBK  C18  H29  SING  N  N  77  
TBK  C19  H30  SING  N  N  78  
TBK  C21  H31  SING  N  N  79  
TBK  C23  H32  SING  N  N  80  
TBK  C23  H33  SING  N  N  81  
TBK  C31  H34  SING  N  N  82  
TBK  C4   H35  SING  N  N  83  
TBK  C4   H36  SING  N  N  84  
TBK  C7   H37  SING  N  N  85  
TBK  C7   H38  SING  N  N  86  
TBK  C8   H39  SING  N  N  87  
TBK  C8   H40  SING  N  N  88  
TBK  N1   H41  SING  N  N  89  
TBK  N3   H42  SING  N  N  90  
#   #
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
TBK  InChI             InChI                 1.03   "InChI=1S/C32H42N6O5S/c1-44(42,43)37-18-7-10-26(22-37)35-31(40)27(17-14-23-8-3-2-4-9-23)36-30(39)25-15-12-24(13-16-25)20-34-32(41)28-21-33-29-11-5-6-19-38(28)29/h5-6,11-13,15-16,19,21,23,26-27H,2-4,7-10,14,17-18,20,22H2,1H3,(H,34,41)(H,35,40)(H,36,39)/t26-,27-/m0/s1"  
TBK  InChIKey          InChI                 1.03   WGMNFJAFXXXRLZ-SVBPBHIXSA-N  
TBK  SMILES_CANONICAL  CACTVS                3.385  "C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3"  
TBK  SMILES            CACTVS                3.385  "C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3"  
TBK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnc5n4cccc5"  
TBK  SMILES            "OpenEye OEToolkits"  2.0.7  "CS(=O)(=O)N1CCCC(C1)NC(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnc5n4cccc5"  
#
_pdbx_chem_comp_identifier.comp_id          TBK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TBK  "Create component"  2020-12-20  PDBE  
TBK  "Initial release"   2021-03-03  RCSB  
##
