data_LBM
#

_chem_comp.id                                   LBM
_chem_comp.name                                 
;4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl
)methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide
;

_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C45 H50 Cl N7 O7 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;Venetoclax,
2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)pipe
razin-1-yl)-N-((3-nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)sulfonyl)benzamide
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-18
_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                       868.439
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LBM
_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       6O0P
_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
LBM  C11  C1   C    0  1  Y  N  N  -11.760   0.605  -17.592    7.308  -1.971  -3.267  C11  LBM    1  
LBM  C12  C2   C    0  1  Y  N  N  -12.524   1.691  -17.980    7.966  -1.537  -2.135  C12  LBM    2  
LBM  C13  C3   C    0  1  N  N  N  -15.300   3.065  -16.455    7.350   0.605  -0.217  C13  LBM    3  
LBM  C14  C4   C    0  1  N  N  N  -15.098   4.325  -14.396    5.300  -0.593   0.260  C14  LBM    4  
LBM  C15  C5   C    0  1  N  N  N  -15.858   4.926  -13.224    3.921  -0.468   0.911  C15  LBM    5  
LBM  C16  C6   C    0  1  N  N  N  -17.490   3.149  -13.407    3.840   1.870   0.294  C16  LBM    6  
LBM  C17  C7   C    0  1  N  N  N  -16.707   2.567  -14.564    5.219   1.746  -0.357  C17  LBM    7  
LBM  C19  C8   C    0  1  Y  N  N  -17.731   3.088  -10.527    0.971   1.600   0.222  C19  LBM    8  
LBM  C20  C9   C    0  1  Y  N  N  -18.142   3.279   -9.225   -0.309   1.692   0.739  C20  LBM    9  
LBM  C22  C10  C    0  1  Y  N  N  -17.198   5.468   -9.228    0.212  -0.085   2.304  C22  LBM   10  
LBM  C23  C11  C    0  1  Y  N  N  -16.776   5.282  -10.535    1.470  -0.175   1.780  C23  LBM   11  
LBM  C24  C12  C    0  1  N  N  N  -18.312   4.712   -7.130   -2.057   0.934   2.347  C24  LBM   12  
LBM  C25  C13  C    0  1  Y  N  N  -17.198   3.900   -4.137   -5.075  -0.261   2.708  C25  LBM   13  
LBM  C26  C14  C    0  1  Y  N  N  -15.875   3.589   -3.871   -5.583   0.689   1.841  C26  LBM   14  
LBM  C28  C15  C    0  1  Y  N  N  -16.544   1.299   -3.321   -6.823  -1.018   0.701  C28  LBM   15  
LBM  C29  C16  C    0  1  Y  N  N  -17.861   1.668   -3.597   -6.311  -1.969   1.573  C29  LBM   16  
LBM  C31  C17  C    0  1  N  N  N  -17.219  -1.036   -2.751   -8.058  -2.811  -0.483  C31  LBM   17  
LBM  N    N1   N    0  1  N  N  N  -16.015   3.626  -15.308    5.991   0.702   0.331  N    LBM   18  
LBM  C    C18  C    0  1  N  N  N  -12.864   6.781  -20.208   11.161  -1.194   1.247  C    LBM   19  
LBM  O    O1   O    0  1  N  N  N  -19.330   4.208   -6.665   -2.847   1.743   1.897  O    LBM   20  
LBM  C1   C19  C    0  1  N  N  N  -13.408   6.251  -18.881   10.047  -1.852   2.063  C1   LBM   21  
LBM  C10  C20  C    0  1  Y  N  N  -11.021   0.656  -16.427    6.271  -2.882  -3.162  C10  LBM   22  
LBM  C18  C21  C    0  1  Y  N  N  -17.034   4.087  -11.204    1.862   0.668   0.742  C18  LBM   23  
LBM  C2   C22  C    0  1  N  N  N  -14.881   5.860  -19.037    9.275  -0.780   2.841  C2   LBM   24  
LBM  C21  C23  C    0  1  Y  N  N  -17.889   4.468   -8.544   -0.697   0.844   1.789  C21  LBM   25  
LBM  C27  C24  C    0  1  Y  N  N  -15.555   2.310   -3.475   -6.456   0.315   0.838  C27  LBM   26  
LBM  C3   C25  C    0  1  N  N  N  -15.495   5.296  -17.758    8.848   0.317   1.863  C3   LBM   27  
LBM  C30  C26  C    0  1  Y  N  N  -18.194   2.949   -3.998   -5.438  -1.588   2.574  C30  LBM   28  
LBM  C32  C27  C    0  1  N  N  N  -16.657  -2.083   -1.806   -9.031  -2.956  -1.654  C32  LBM   29  
LBM  C33  C28  C    0  1  N  N  N  -17.633  -3.232   -1.588   -9.305  -4.440  -1.913  C33  LBM   30  
LBM  C34  C29  C    0  1  N  N  N  -16.997  -4.282   -0.712  -10.339  -4.573  -3.033  C34  LBM   31  
LBM  C35  C30  C    0  1  N  N  N  -14.842  -3.722   -1.411  -11.345  -2.474  -2.456  C35  LBM   32  
LBM  C36  C31  C    0  1  N  N  N  -15.343  -2.641   -2.333  -10.351  -2.257  -1.313  C36  LBM   33  
LBM  C37  C32  C    0  1  Y  N  N  -18.094   1.317   -7.843   -0.802   3.316  -0.855  C37  LBM   34  
LBM  C38  C33  C    0  1  Y  N  N  -18.712   0.146   -7.434   -0.797   2.732  -2.118  C38  LBM   35  
LBM  C39  C34  C    0  1  Y  N  N  -16.768  -0.635   -6.514   -0.059   4.679  -3.115  C39  LBM   36  
LBM  C4   C35  C    0  1  N  N  N  -14.656   4.142  -17.281    8.183  -0.291   0.663  C4   LBM   37  
LBM  C40  C36  C    0  1  Y  N  N  -16.046   0.533   -6.879   -0.040   5.336  -1.870  C40  LBM   38  
LBM  C41  C37  C    0  1  Y  N  N  -16.752   1.524   -7.564   -0.418   4.641  -0.719  C41  LBM   39  
LBM  C42  C38  C    0  1  Y  N  N  -14.704   0.329   -6.430    0.414   6.702  -2.135  C42  LBM   40  
LBM  C43  C39  C    0  1  Y  N  N  -14.664  -0.896   -5.841    0.632   6.791  -3.457  C43  LBM   41  
LBM  C44  C40  C    0  1  N  N  N  -13.266   7.335  -17.813   10.652  -2.865   3.037  C44  LBM   42  
LBM  C5   C41  C    0  1  N  N  N  -13.352   4.013  -17.614    8.286  -1.556   0.335  C5   LBM   43  
LBM  C6   C42  C    0  1  N  N  N  -12.622   5.005  -18.462    9.072  -2.564   1.122  C6   LBM   44  
LBM  C7   C43  C    0  1  Y  N  N  -12.549   2.834  -17.195    7.585  -2.018  -0.882  C7   LBM   45  
LBM  C8   C44  C    0  1  Y  N  N  -11.808   2.882  -16.022    6.539  -2.936  -0.782  C8   LBM   46  
LBM  C9   C45  C    0  1  Y  N  N  -11.047   1.792  -15.643    5.892  -3.368  -1.921  C9   LBM   47  
LBM  N1   N2   N    0  1  N  N  N  -16.596   3.883  -12.509    3.149   0.576   0.223  N1   LBM   48  
LBM  N2   N3   N    0  1  N  N  N  -17.464   5.463   -6.336   -2.427   0.119   3.355  N2   LBM   49  
LBM  N3   N4   N    0  1  N  N  N  -16.239   0.024   -2.919   -7.705  -1.400  -0.313  N3   LBM   50  
LBM  N4   N5   N    1  1  N  N  N  -14.137   2.054   -3.238   -6.999   1.333  -0.089  N4   LBM   51  
LBM  N5   N6   N    0  1  Y  N  N  -18.071  -0.830   -6.777   -0.436   3.409  -3.187  N5   LBM   52  
LBM  N6   N7   N    0  1  Y  N  N  -15.907  -1.486   -5.885    0.355   5.592  -4.057  N6   LBM   53  
LBM  O1   O2   O    0  1  N  N  N  -18.968   5.781   -4.394   -4.199   1.598   4.229  O1   LBM   54  
LBM  O2   O3   O    0  1  N  N  N  -16.583   6.420   -4.236   -4.043  -0.778   4.990  O2   LBM   55  
LBM  O3   O4   O    0  1  N  N  N  -15.793  -4.774   -1.290  -11.531  -3.875  -2.665  O3   LBM   56  
LBM  O4   O5   O   -1  1  N  N  N  -13.804   0.948   -2.842   -7.140   1.068  -1.269  O4   LBM   57  
LBM  O5   O6   O    0  1  N  N  N  -13.344   2.961   -3.447   -7.306   2.435   0.329  O5   LBM   58  
LBM  O6   O7   O    0  1  N  N  N  -18.823   2.274   -8.549   -1.185   2.596   0.233  O6   LBM   59  
LBM  S    S1   S    0  1  N  N  N  -17.594   5.521   -4.702   -3.957   0.220   3.982  S    LBM   60  
LBM  CL   CL1  CL   0  0  N  N  N  -10.054  -0.711  -15.949    5.442  -3.418  -4.590  CL   LBM   61  
LBM  H1   H1   H    0  1  N  N  N  -11.742  -0.286  -18.202    7.599  -1.596  -4.237  H1   LBM   62  
LBM  H2   H2   H    0  1  N  N  N  -13.100   1.649  -18.893    8.775  -0.826  -2.219  H2   LBM   63  
LBM  H3   H3   H    0  1  N  N  N  -16.012   2.510  -17.083    7.307   0.188  -1.223  H3   LBM   64  
LBM  H4   H4   H    0  1  N  N  N  -14.521   2.380  -16.090    7.799   1.597  -0.253  H4   LBM   65  
LBM  H5   H5   H    0  1  N  N  N  -14.354   3.610  -14.015    5.885  -1.346   0.788  H5   LBM   66  
LBM  H6   H6   H    0  1  N  N  N  -14.587   5.129  -14.945    5.184  -0.887  -0.783  H6   LBM   67  
LBM  H7   H7   H    0  1  N  N  N  -15.145   5.403  -12.535    3.395  -1.420   0.834  H7   LBM   68  
LBM  H8   H8   H    0  1  N  N  N  -16.566   5.680  -13.599    4.037  -0.202   1.962  H8   LBM   69  
LBM  H9   H9   H    0  1  N  N  N  -18.257   3.835  -13.796    3.955   2.164   1.338  H9   LBM   70  
LBM  H10  H10  H    0  1  N  N  N  -17.975   2.334  -12.850    3.255   2.624  -0.233  H10  LBM   71  
LBM  H11  H11  H    0  1  N  N  N  -17.398   2.043  -15.241    5.103   1.479  -1.407  H11  LBM   72  
LBM  H12  H12  H    0  1  N  N  N  -15.964   1.855  -14.175    5.745   2.698  -0.280  H12  LBM   73  
LBM  H13  H13  H    0  1  N  N  N  -17.951   2.156  -11.027    1.277   2.248  -0.586  H13  LBM   74  
LBM  H14  H14  H    0  1  N  N  N  -16.988   6.403   -8.731   -0.083  -0.738   3.112  H14  LBM   75  
LBM  H15  H15  H    0  1  N  N  N  -16.241   6.072  -11.041    2.169  -0.893   2.181  H15  LBM   76  
LBM  H16  H16  H    0  1  N  N  N  -15.105   4.339   -3.973   -5.298   1.725   1.949  H16  LBM   77  
LBM  H17  H17  H    0  1  N  N  N  -18.644   0.931   -3.494   -6.594  -3.006   1.469  H17  LBM   78  
LBM  H18  H18  H    0  1  N  N  N  -18.146  -0.618   -2.330   -8.528  -3.180   0.428  H18  LBM   79  
LBM  H19  H19  H    0  1  N  N  N  -17.435  -1.497   -3.726   -7.156  -3.389  -0.686  H19  LBM   80  
LBM  H21  H21  H    0  1  N  N  N  -11.807   7.059  -20.087   10.728  -0.468   0.559  H21  LBM   81  
LBM  H22  H22  H    0  1  N  N  N  -12.952   6.000  -20.978   11.853  -0.688   1.921  H22  LBM   82  
LBM  H23  H23  H    0  1  N  N  N  -13.443   7.665  -20.514   11.696  -1.956   0.682  H23  LBM   83  
LBM  H24  H24  H    0  1  N  N  N  -15.450   6.754  -19.333    8.392  -1.224   3.301  H24  LBM   84  
LBM  H25  H25  H    0  1  N  N  N  -14.958   5.098  -19.827    9.917  -0.353   3.612  H25  LBM   85  
LBM  H26  H26  H    0  1  N  N  N  -15.521   6.078  -16.985    8.150   0.992   2.359  H26  LBM   86  
LBM  H27  H27  H    0  1  N  N  N  -16.519   4.949  -17.962    9.726   0.879   1.545  H27  LBM   87  
LBM  H28  H28  H    0  1  N  N  N  -19.223   3.205   -4.201   -5.040  -2.328   3.253  H28  LBM   88  
LBM  H29  H29  H    0  1  N  N  N  -16.464  -1.605   -0.834   -8.598  -2.504  -2.546  H29  LBM   89  
LBM  H30  H30  H    0  1  N  N  N  -18.543  -2.851   -1.100   -8.380  -4.935  -2.211  H30  LBM   90  
LBM  H31  H31  H    0  1  N  N  N  -17.896  -3.677   -2.559   -9.690  -4.904  -1.005  H31  LBM   91  
LBM  H32  H32  H    0  1  N  N  N  -16.770  -3.841    0.270   -9.937  -4.146  -3.952  H32  LBM   92  
LBM  H33  H33  H    0  1  N  N  N  -17.701  -5.117   -0.584  -10.570  -5.627  -3.193  H33  LBM   93  
LBM  H34  H34  H    0  1  N  N  N  -13.903  -4.131   -1.813  -12.300  -2.015  -2.200  H34  LBM   94  
LBM  H35  H35  H    0  1  N  N  N  -14.657  -3.289   -0.417  -10.956  -2.019  -3.368  H35  LBM   95  
LBM  H36  H36  H    0  1  N  N  N  -15.501  -3.062   -3.337  -10.758  -2.676  -0.392  H36  LBM   96  
LBM  H37  H37  H    0  1  N  N  N  -14.599  -1.833   -2.387  -10.175  -1.189  -1.181  H37  LBM   97  
LBM  H38  H38  H    0  1  N  N  N  -19.761   0.014   -7.655   -1.095   1.700  -2.223  H38  LBM   98  
LBM  H39  H39  H    0  1  N  N  N  -16.261   2.436   -7.871   -0.413   5.122   0.249  H39  LBM   99  
LBM  H40  H40  H    0  1  N  N  N  -13.879   1.017   -6.538    0.547   7.489  -1.407  H40  LBM  100  
LBM  H41  H41  H    0  1  N  N  N  -13.784  -1.342   -5.402    0.976   7.677  -3.971  H41  LBM  101  
LBM  H42  H42  H    0  1  N  N  N  -13.656   6.960  -16.855   11.340  -2.354   3.711  H42  LBM  102  
LBM  H43  H43  H    0  1  N  N  N  -12.205   7.600  -17.698    9.856  -3.332   3.617  H43  LBM  103  
LBM  H44  H44  H    0  1  N  N  N  -13.835   8.226  -18.117   11.191  -3.629   2.478  H44  LBM  104  
LBM  H45  H45  H    0  1  N  N  N  -12.299   4.489  -19.378    9.632  -3.200   0.436  H45  LBM  105  
LBM  H46  H46  H    0  1  N  N  N  -11.738   5.340  -17.899    8.389  -3.179   1.707  H46  LBM  106  
LBM  H47  H47  H    0  1  N  N  N  -11.826   3.769  -15.407    6.240  -3.312   0.185  H47  LBM  107  
LBM  H48  H48  H    0  1  N  N  N  -10.471   1.829  -14.730    5.082  -4.078  -1.845  H48  LBM  108  
LBM  H49  H49  H    0  1  N  N  N  -16.740   5.994   -6.777   -1.798  -0.526   3.713  H49  LBM  109  
LBM  H50  H50  H    0  1  N  N  N  -15.581  -0.320   -3.589   -8.083  -0.730  -0.904  H50  LBM  110  
LBM  H51  H51  H    0  1  N  N  N  -16.140  -2.387   -5.518    0.438   5.413  -5.006  H51  LBM  111  
#   #
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
LBM  C    C1   SING  N  N    1  
LBM  C2   C1   SING  N  N    2  
LBM  C2   C3   SING  N  N    3  
LBM  C1   C6   SING  N  N    4  
LBM  C1   C44  SING  N  N    5  
LBM  C6   C5   SING  N  N    6  
LBM  C12  C11  DOUB  Y  N    7  
LBM  C12  C7   SING  Y  N    8  
LBM  C3   C4   SING  N  N    9  
LBM  C5   C4   DOUB  N  N   10  
LBM  C5   C7   SING  N  N   11  
LBM  C11  C10  SING  Y  N   12  
LBM  C4   C13  SING  N  N   13  
LBM  C7   C8   DOUB  Y  N   14  
LBM  C13  N    SING  N  N   15  
LBM  C10  CL   SING  N  N   16  
LBM  C10  C9   DOUB  Y  N   17  
LBM  C8   C9   SING  Y  N   18  
LBM  N    C17  SING  N  N   19  
LBM  N    C14  SING  N  N   20  
LBM  C17  C16  SING  N  N   21  
LBM  C14  C15  SING  N  N   22  
LBM  C16  N1   SING  N  N   23  
LBM  C15  N1   SING  N  N   24  
LBM  N1   C18  SING  N  N   25  
LBM  C18  C23  DOUB  Y  N   26  
LBM  C18  C19  SING  Y  N   27  
LBM  C23  C22  SING  Y  N   28  
LBM  C19  C20  DOUB  Y  N   29  
LBM  C22  C21  DOUB  Y  N   30  
LBM  C20  O6   SING  N  N   31  
LBM  C20  C21  SING  Y  N   32  
LBM  O6   C37  SING  N  N   33  
LBM  C21  C24  SING  N  N   34  
LBM  C37  C41  DOUB  Y  N   35  
LBM  C37  C38  SING  Y  N   36  
LBM  C41  C40  SING  Y  N   37  
LBM  C38  N5   DOUB  Y  N   38  
LBM  C24  O    DOUB  N  N   39  
LBM  C24  N2   SING  N  N   40  
LBM  C40  C39  DOUB  Y  N   41  
LBM  C40  C42  SING  Y  N   42  
LBM  N5   C39  SING  Y  N   43  
LBM  C39  N6   SING  Y  N   44  
LBM  C42  C43  DOUB  Y  N   45  
LBM  N2   S    SING  N  N   46  
LBM  N6   C43  SING  Y  N   47  
LBM  S    O1   DOUB  N  N   48  
LBM  S    O2   DOUB  N  N   49  
LBM  S    C25  SING  N  N   50  
LBM  C25  C30  DOUB  Y  N   51  
LBM  C25  C26  SING  Y  N   52  
LBM  C30  C29  SING  Y  N   53  
LBM  C26  C27  DOUB  Y  N   54  
LBM  C29  C28  DOUB  Y  N   55  
LBM  C27  C28  SING  Y  N   56  
LBM  C27  N4   SING  N  N   57  
LBM  O5   N4   DOUB  N  N   58  
LBM  C28  N3   SING  N  N   59  
LBM  N4   O4   SING  N  N   60  
LBM  N3   C31  SING  N  N   61  
LBM  C31  C32  SING  N  N   62  
LBM  C36  C32  SING  N  N   63  
LBM  C36  C35  SING  N  N   64  
LBM  C32  C33  SING  N  N   65  
LBM  C33  C34  SING  N  N   66  
LBM  C35  O3   SING  N  N   67  
LBM  O3   C34  SING  N  N   68  
LBM  C11  H1   SING  N  N   69  
LBM  C12  H2   SING  N  N   70  
LBM  C13  H3   SING  N  N   71  
LBM  C13  H4   SING  N  N   72  
LBM  C14  H5   SING  N  N   73  
LBM  C14  H6   SING  N  N   74  
LBM  C15  H7   SING  N  N   75  
LBM  C15  H8   SING  N  N   76  
LBM  C16  H9   SING  N  N   77  
LBM  C16  H10  SING  N  N   78  
LBM  C17  H11  SING  N  N   79  
LBM  C17  H12  SING  N  N   80  
LBM  C19  H13  SING  N  N   81  
LBM  C22  H14  SING  N  N   82  
LBM  C23  H15  SING  N  N   83  
LBM  C26  H16  SING  N  N   84  
LBM  C29  H17  SING  N  N   85  
LBM  C31  H18  SING  N  N   86  
LBM  C31  H19  SING  N  N   87  
LBM  C    H21  SING  N  N   88  
LBM  C    H22  SING  N  N   89  
LBM  C    H23  SING  N  N   90  
LBM  C2   H24  SING  N  N   91  
LBM  C2   H25  SING  N  N   92  
LBM  C3   H26  SING  N  N   93  
LBM  C3   H27  SING  N  N   94  
LBM  C30  H28  SING  N  N   95  
LBM  C32  H29  SING  N  N   96  
LBM  C33  H30  SING  N  N   97  
LBM  C33  H31  SING  N  N   98  
LBM  C34  H32  SING  N  N   99  
LBM  C34  H33  SING  N  N  100  
LBM  C35  H34  SING  N  N  101  
LBM  C35  H35  SING  N  N  102  
LBM  C36  H36  SING  N  N  103  
LBM  C36  H37  SING  N  N  104  
LBM  C38  H38  SING  N  N  105  
LBM  C41  H39  SING  N  N  106  
LBM  C42  H40  SING  N  N  107  
LBM  C43  H41  SING  N  N  108  
LBM  C44  H42  SING  N  N  109  
LBM  C44  H43  SING  N  N  110  
LBM  C44  H44  SING  N  N  111  
LBM  C6   H45  SING  N  N  112  
LBM  C6   H46  SING  N  N  113  
LBM  C8   H47  SING  N  N  114  
LBM  C9   H48  SING  N  N  115  
LBM  N2   H49  SING  N  N  116  
LBM  N3   H50  SING  N  N  117  
LBM  N6   H51  SING  N  N  118  
#   #
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
LBM  SMILES            ACDLabs               12.01  "c1c(Cl)ccc(c1)C8=C(CN2CCN(CC2)c5cc(Oc4cc3c(ncc3)nc4)c(cc5)C(=O)NS(c7ccc(NCC6CCOCC6)c(c7)[N+]([O-])=O)(=O)=O)CCC(C)(C8)C"  
LBM  InChI             InChI                 1.03   "InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)"  
LBM  InChIKey          InChI                 1.03   LQBVNQSMGBZMKD-UHFFFAOYSA-N  
LBM  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S](=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])=O)c(Oc7cnc8[nH]ccc8c7)c4"  
LBM  SMILES            CACTVS                3.385  "CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S](=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])=O)c(Oc7cnc8[nH]ccc8c7)c4"  
LBM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CCC(=C(C1)c2ccc(cc2)Cl)CN3CCN(CC3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)C"  
LBM  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCC(=C(C1)c2ccc(cc2)Cl)CN3CCN(CC3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)C"  
#   #
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
LBM  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl)methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide"  
LBM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LBM  "Create component"    2019-02-18  RCSB  
LBM  "Other modification"  2019-04-01  RCSB  
LBM  "Initial release"     2019-05-22  RCSB  
LBM  "Modify synonyms"     2019-12-03  RCSB  
LBM  "Modify synonyms"     2020-06-05  PDBE  
LBM  "Modify synonyms"     2021-03-13  RCSB  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  LBM  Venetoclax                                                                                                                                                                                                              ?  ?  
2  LBM  "2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)sulfonyl)benzamide"  ?  ?  
##
