data_J1T
#

_chem_comp.id                                   J1T
_chem_comp.name                                 "4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C48 H51 F3 N4 O9 S3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-11
_chem_comp.pdbx_modified_date                   2019-06-07
_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                       981.130
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J1T
_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       6QGJ
_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
J1T  C63  C1   C  0  1  N  N  N   3.473   -7.004  -1.763   -7.926   3.296  -2.415  C63  J1T    1  
J1T  C64  C2   C  0  1  N  N  N   4.306   -7.081  -3.032   -9.127   4.093  -2.932  C64  J1T    2  
J1T  O65  O1   O  0  1  N  N  N   4.846   -5.773  -3.514   -9.409   3.702  -4.278  O65  J1T    3  
J1T  C66  C3   C  0  1  N  N  N   5.263   -4.805  -2.498   -9.694   2.308  -4.425  C66  J1T    4  
J1T  C67  C4   C  0  1  N  N  N   4.379   -4.736  -1.221   -8.500   1.493  -3.923  C67  J1T    5  
J1T  N62  N1   N  0  1  N  N  N   4.008   -6.082  -0.736   -8.214   1.859  -2.528  N62  J1T    6  
J1T  C61  C5   C  0  1  N  N  N   2.976   -6.008   0.315   -7.108   1.056  -1.989  C61  J1T    7  
J1T  C52  C6   C  0  1  N  N  N   3.685   -5.710   1.652   -7.540  -0.409  -1.893  C52  J1T    8  
J1T  C51  C7   C  0  1  N  N  R   2.995   -6.295   2.902   -6.388  -1.244  -1.332  C51  J1T    9  
J1T  C53  C8   C  0  1  N  N  N   1.667   -5.620   3.303   -6.775  -2.724  -1.352  C53  J1T   10  
J1T  S54  S1   S  0  1  N  N  N   2.054   -3.865   3.621   -5.409  -3.715  -0.687  S54  J1T   11  
J1T  C55  C9   C  0  1  Y  N  N   2.041   -3.807   5.440   -6.027  -5.362  -0.788  C55  J1T   12  
J1T  C56  C10  C  0  1  Y  N  N   2.994   -3.011   6.087   -5.245  -6.428  -0.359  C56  J1T   13  
J1T  C57  C11  C  0  1  Y  N  N   3.091   -2.880   7.475   -5.733  -7.717  -0.440  C57  J1T   14  
J1T  C58  C12  C  0  1  Y  N  N   2.218   -3.549   8.323   -6.999  -7.948  -0.948  C58  J1T   15  
J1T  C59  C13  C  0  1  Y  N  N   1.255   -4.343   7.696   -7.780  -6.890  -1.376  C59  J1T   16  
J1T  C60  C14  C  0  1  Y  N  N   1.170   -4.471   6.305   -7.301  -5.598  -1.291  C60  J1T   17  
J1T  N50  N2   N  0  1  N  N  N   3.900   -6.170   4.054   -6.111  -0.831   0.046  N50  J1T   18  
J1T  C40  C15  C  0  1  Y  N  N   3.533   -6.833   5.226   -5.267   0.254   0.293  C40  J1T   19  
J1T  C41  C16  C  0  1  Y  N  N   4.381   -6.694   6.311   -4.998   0.644   1.599  C41  J1T   20  
J1T  C42  C17  C  0  1  Y  N  N   4.098   -7.319   7.508   -4.163   1.717   1.840  C42  J1T   21  
J1T  S43  S2   S  0  1  N  N  N   5.825   -5.728   6.189   -5.723  -0.229   2.947  S43  J1T   22  
J1T  O48  O2   O  0  1  N  N  N   5.535   -4.567   5.327   -5.424  -1.593   2.683  O48  J1T   23  
J1T  O49  O3   O  0  1  N  N  N   6.282   -5.462   7.594   -5.212   0.422   4.102  O49  J1T   24  
J1T  C44  C18  C  0  1  N  N  N   7.038   -6.836   5.383   -7.503   0.076   2.780  C44  J1T   25  
J1T  F46  F1   F  0  1  N  N  N   6.333   -7.401   4.405   -7.750   1.451   2.855  F46  J1T   26  
J1T  F47  F2   F  0  1  N  N  N   7.422   -7.782   6.250   -7.945  -0.410   1.544  F47  J1T   27  
J1T  F45  F3   F  0  1  N  N  N   8.155   -6.233   4.967   -8.188  -0.578   3.810  F45  J1T   28  
J1T  C39  C19  C  0  1  Y  N  N   2.370   -7.610   5.326   -4.690   0.942  -0.766  C39  J1T   29  
J1T  C38  C20  C  0  1  Y  N  N   2.052   -8.257   6.518   -3.855   2.015  -0.518  C38  J1T   30  
J1T  C37  C21  C  0  1  Y  N  N   2.938   -8.085   7.579   -3.594   2.404   0.783  C37  J1T   31  
J1T  S34  S3   S  0  1  N  N  N   2.685   -8.821   9.110   -2.530   3.772   1.095  S34  J1T   32  
J1T  O35  O4   O  0  1  N  N  N   4.027   -9.250   9.596   -2.557   4.577  -0.076  O35  J1T   33  
J1T  O36  O5   O  0  1  N  N  N   1.941  -10.115   8.888   -2.874   4.263   2.383  O36  J1T   34  
J1T  N32  N3   N  0  1  N  N  N   2.066   -7.849  10.143   -0.989   3.177   1.217  N32  J1T   35  
J1T  C31  C22  C  0  1  N  N  N   0.828   -7.464   9.925   -0.398   2.612   0.147  C31  J1T   36  
J1T  O33  O6   O  0  1  N  N  N   0.317   -7.863   8.895   -0.995   2.538  -0.910  O33  J1T   37  
J1T  C5   C23  C  0  1  Y  N  N   0.283   -6.420  10.880    0.976   2.081   0.256  C5   J1T   38  
J1T  C6   C24  C  0  1  Y  N  N   0.984   -6.079  12.028    1.590   1.494  -0.854  C6   J1T   39  
J1T  C1   C25  C  0  1  Y  N  N   0.504   -5.122  12.916    2.870   1.000  -0.750  C1   J1T   40  
J1T  C4   C26  C  0  1  Y  N  N  -0.924   -5.767  10.639    1.666   2.170   1.468  C4   J1T   41  
J1T  C3   C27  C  0  1  Y  N  N  -1.417   -4.812  11.520    2.946   1.675   1.569  C3   J1T   42  
J1T  C2   C28  C  0  1  Y  N  N  -0.700   -4.482  12.673    3.555   1.084   0.462  C2   J1T   43  
J1T  C7   C29  C  0  1  Y  N  N  -1.163   -3.466  13.650    4.935   0.551   0.572  C7   J1T   44  
J1T  C12  C30  C  0  1  Y  N  N  -2.119   -2.550  13.238    5.622   0.634   1.782  C12  J1T   45  
J1T  C11  C31  C  0  1  Y  N  N  -2.580   -1.573  14.114    6.906   0.136   1.878  C11  J1T   46  
J1T  C8   C32  C  0  1  Y  N  N  -0.700   -3.354  14.957    5.547  -0.040  -0.532  C8   J1T   47  
J1T  C9   C33  C  0  1  Y  N  N  -1.150   -2.386  15.851    6.830  -0.535  -0.424  C9   J1T   48  
J1T  C10  C34  C  0  1  Y  N  N  -2.110   -1.484  15.417    7.510  -0.445   0.778  C10  J1T   49  
J1T  C13  C35  C  0  1  N  N  R  -2.665   -0.379  16.317    8.912  -0.986   0.889  C13  J1T   50  
J1T  C14  C36  C  0  1  N  N  N  -3.384   -0.777  17.593    8.949  -2.420   0.357  C14  J1T   51  
J1T  N16  N4   N  0  1  N  N  N  -4.806   -0.589  17.298   10.285  -2.990   0.575  N16  J1T   52  
J1T  C17  C37  C  0  1  N  N  N  -5.205    0.682  17.917   11.288  -2.336  -0.293  C17  J1T   53  
J1T  C18  C38  C  0  1  N  N  N  -5.641    0.242  19.318   12.303  -3.454  -0.636  C18  J1T   54  
J1T  C19  C39  C  0  1  N  N  N  -5.366   -1.269  19.366   11.373  -4.688  -0.780  C19  J1T   55  
J1T  C20  C40  C  0  1  N  N  N  -5.551   -1.694  17.911   10.295  -4.437   0.296  C20  J1T   56  
J1T  C15  C41  C  0  1  Y  N  N  -1.487    0.578  16.502    9.849  -0.126   0.081  C15  J1T   57  
J1T  C23  C42  C  0  1  Y  N  N  -1.433    1.543  15.502    9.703  -0.047  -1.291  C23  J1T   58  
J1T  C26  C43  C  0  1  Y  N  N  -0.409    2.478  15.550   10.563   0.742  -2.037  C26  J1T   59  
J1T  O30  O7   O  0  1  N  N  N  -0.127    3.537  14.685   10.632   0.987  -3.379  O30  J1T   60  
J1T  C29  C44  C  0  1  N  N  N   1.308    3.762  14.912   11.434   2.174  -3.512  C29  J1T   61  
J1T  O28  O8   O  0  1  N  N  N   1.406    3.476  16.354   12.278   2.150  -2.346  O28  J1T   62  
J1T  C27  C45  C  0  1  Y  N  N   0.525    2.428  16.579   11.575   1.458  -1.402  C27  J1T   63  
J1T  C22  C46  C  0  1  Y  N  N   0.501    1.477  17.589   11.719   1.378  -0.027  C22  J1T   64  
J1T  C21  C47  C  0  1  Y  N  N  -0.536    0.547  17.530   10.852   0.590   0.716  C21  J1T   65  
J1T  O24  O9   O  0  1  N  N  N  -0.591   -0.400  18.508   10.990   0.516   2.067  O24  J1T   66  
J1T  C25  C48  C  0  1  N  N  N  -0.373    0.006  19.881   12.045   1.280   2.654  C25  J1T   67  
J1T  H1   H1   H  0  1  N  N  N   2.462   -6.667  -2.035   -7.045   3.538  -3.009  H1   J1T   68  
J1T  H2   H2   H  0  1  N  N  N   3.418   -8.012  -1.326   -7.743   3.549  -1.371  H2   J1T   69  
J1T  H3   H3   H  0  1  N  N  N   3.676   -7.504  -3.828   -9.995   3.891  -2.304  H3   J1T   70  
J1T  H4   H4   H  0  1  N  N  N   5.157   -7.752  -2.842   -8.896   5.158  -2.902  H4   J1T   71  
J1T  H5   H5   H  0  1  N  N  N   6.286   -5.064  -2.186  -10.579   2.055  -3.841  H5   J1T   72  
J1T  H6   H6   H  0  1  N  N  N   5.262   -3.808  -2.962   -9.874   2.082  -5.476  H6   J1T   73  
J1T  H7   H7   H  0  1  N  N  N   4.937   -4.214  -0.430   -8.735   0.430  -3.980  H7   J1T   74  
J1T  H8   H8   H  0  1  N  N  N   3.461   -4.176  -1.453   -7.628   1.707  -4.541  H8   J1T   75  
J1T  H10  H10  H  0  1  N  N  N   2.262   -5.204   0.083   -6.245   1.138  -2.649  H10  J1T   76  
J1T  H11  H11  H  0  1  N  N  N   2.440   -6.966   0.381   -6.843   1.422  -0.997  H11  J1T   77  
J1T  H12  H12  H  0  1  N  N  N   4.702   -6.125   1.598   -8.403  -0.490  -1.233  H12  J1T   78  
J1T  H13  H13  H  0  1  N  N  N   3.740   -4.618   1.773   -7.805  -0.775  -2.885  H13  J1T   79  
J1T  H14  H14  H  0  1  N  N  N   2.795   -7.361   2.716   -5.498  -1.093  -1.942  H14  J1T   80  
J1T  H15  H15  H  0  1  N  N  N   0.935   -5.706   2.486   -7.665  -2.876  -0.741  H15  J1T   81  
J1T  H16  H16  H  0  1  N  N  N   1.261   -6.090   4.211   -6.981  -3.032  -2.377  H16  J1T   82  
J1T  H17  H17  H  0  1  N  N  N   3.697   -2.465   5.476   -4.256  -6.248   0.036  H17  J1T   83  
J1T  H18  H18  H  0  1  N  N  N   3.859   -2.247   7.896   -5.126  -8.545  -0.107  H18  J1T   84  
J1T  H19  H19  H  0  1  N  N  N   2.280   -3.461   9.398   -7.378  -8.958  -1.010  H19  J1T   85  
J1T  H20  H20  H  0  1  N  N  N   0.547   -4.880   8.310   -8.768  -7.075  -1.772  H20  J1T   86  
J1T  H21  H21  H  0  1  N  N  N   0.403   -5.106   5.886   -7.913  -4.772  -1.621  H21  J1T   87  
J1T  H22  H22  H  0  1  N  N  N   4.793   -6.523   3.775   -6.513  -1.311   0.787  H22  J1T   88  
J1T  H23  H23  H  0  1  N  N  N   4.754   -7.217   8.360   -3.954   2.021   2.855  H23  J1T   89  
J1T  H24  H24  H  0  1  N  N  N   1.716   -7.708   4.472   -4.893   0.639  -1.783  H24  J1T   90  
J1T  H25  H25  H  0  1  N  N  N   1.163   -8.862   6.615   -3.406   2.550  -1.341  H25  J1T   91  
J1T  H26  H26  H  0  1  N  N  N   2.582   -7.529  10.937   -0.512   3.236   2.060  H26  J1T   92  
J1T  H27  H27  H  0  1  N  N  N   1.924   -6.568  12.237    1.059   1.429  -1.792  H27  J1T   93  
J1T  H28  H28  H  0  1  N  N  N   1.074   -4.877  13.800    3.345   0.546  -1.608  H28  J1T   94  
J1T  H29  H29  H  0  1  N  N  N  -1.488   -6.008   9.750    1.194   2.627   2.325  H29  J1T   95  
J1T  H30  H30  H  0  1  N  N  N  -2.358   -4.323  11.313    3.479   1.744   2.506  H30  J1T   96  
J1T  H31  H31  H  0  1  N  N  N  -2.508   -2.595  12.231    5.152   1.087   2.642  H31  J1T   97  
J1T  H32  H32  H  0  1  N  N  N  -3.322   -0.866  13.772    7.440   0.200   2.815  H32  J1T   98  
J1T  H33  H33  H  0  1  N  N  N   0.048   -4.055  15.296    5.017  -0.111  -1.471  H33  J1T   99  
J1T  H34  H34  H  0  1  N  N  N  -0.761   -2.339  16.857    7.305  -0.994  -1.279  H34  J1T  100  
J1T  H35  H35  H  0  1  N  N  N  -3.403    0.164  15.708    9.222  -0.979   1.934  H35  J1T  101  
J1T  H36  H36  H  0  1  N  N  N  -3.176   -1.828  17.843    8.207  -3.022   0.882  H36  J1T  102  
J1T  H37  H37  H  0  1  N  N  N  -3.074   -0.133  18.429    8.725  -2.417  -0.710  H37  J1T  103  
J1T  H39  H39  H  0  1  N  N  N  -4.359    1.384  17.965   10.816  -1.959  -1.200  H39  J1T  104  
J1T  H40  H40  H  0  1  N  N  N  -6.037    1.148  17.369   11.783  -1.526   0.243  H40  J1T  105  
J1T  H41  H41  H  0  1  N  N  N  -5.055    0.766  20.087   12.816  -3.241  -1.574  H41  J1T  106  
J1T  H42  H42  H  0  1  N  N  N  -6.711    0.445  19.471   13.017  -3.596   0.175  H42  J1T  107  
J1T  H43  H43  H  0  1  N  N  N  -6.084   -1.782  20.023   10.927  -4.721  -1.773  H43  J1T  108  
J1T  H44  H44  H  0  1  N  N  N  -4.342   -1.474  19.711   11.920  -5.608  -0.574  H44  J1T  109  
J1T  H45  H45  H  0  1  N  N  N  -6.609   -1.706  17.609   10.541  -4.989   1.203  H45  J1T  110  
J1T  H46  H46  H  0  1  N  N  N  -5.098   -2.674  17.699    9.319  -4.749  -0.078  H46  J1T  111  
J1T  H47  H47  H  0  1  N  N  N  -2.167    1.564  14.710    8.918  -0.602  -1.783  H47  J1T  112  
J1T  H48  H48  H  0  1  N  N  N   1.925    3.071  14.319   12.036   2.130  -4.421  H48  J1T  113  
J1T  H49  H49  H  0  1  N  N  N   1.596    4.799  14.684   10.805   3.064  -3.511  H49  J1T  114  
J1T  H50  H50  H  0  1  N  N  N   1.242    1.458  18.375   12.503   1.932   0.467  H50  J1T  115  
J1T  H51  H51  H  0  1  N  N  N  -0.451   -0.871  20.540   11.896   2.336   2.433  H51  J1T  116  
J1T  H52  H52  H  0  1  N  N  N   0.629    0.449  19.977   12.044   1.131   3.734  H52  J1T  117  
J1T  H53  H53  H  0  1  N  N  N  -1.132    0.749  20.168   13.001   0.954   2.244  H53  J1T  118  
#   #
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
J1T  O65  C64  SING  N  N    1  
J1T  O65  C66  SING  N  N    2  
J1T  C64  C63  SING  N  N    3  
J1T  C66  C67  SING  N  N    4  
J1T  C63  N62  SING  N  N    5  
J1T  C67  N62  SING  N  N    6  
J1T  N62  C61  SING  N  N    7  
J1T  C61  C52  SING  N  N    8  
J1T  C52  C51  SING  N  N    9  
J1T  C51  C53  SING  N  N   10  
J1T  C51  N50  SING  N  N   11  
J1T  C53  S54  SING  N  N   12  
J1T  S54  C55  SING  N  N   13  
J1T  N50  C40  SING  N  N   14  
J1T  F46  C44  SING  N  N   15  
J1T  F45  C44  SING  N  N   16  
J1T  C40  C39  DOUB  Y  N   17  
J1T  C40  C41  SING  Y  N   18  
J1T  C39  C38  SING  Y  N   19  
J1T  O48  S43  DOUB  N  N   20  
J1T  C44  S43  SING  N  N   21  
J1T  C44  F47  SING  N  N   22  
J1T  C55  C56  DOUB  Y  N   23  
J1T  C55  C60  SING  Y  N   24  
J1T  C56  C57  SING  Y  N   25  
J1T  S43  C41  SING  N  N   26  
J1T  S43  O49  DOUB  N  N   27  
J1T  C60  C59  DOUB  Y  N   28  
J1T  C41  C42  DOUB  Y  N   29  
J1T  C38  C37  DOUB  Y  N   30  
J1T  C57  C58  DOUB  Y  N   31  
J1T  C42  C37  SING  Y  N   32  
J1T  C37  S34  SING  N  N   33  
J1T  C59  C58  SING  Y  N   34  
J1T  O36  S34  DOUB  N  N   35  
J1T  O33  C31  DOUB  N  N   36  
J1T  S34  O35  DOUB  N  N   37  
J1T  S34  N32  SING  N  N   38  
J1T  C31  N32  SING  N  N   39  
J1T  C31  C5   SING  N  N   40  
J1T  C4   C5   DOUB  Y  N   41  
J1T  C4   C3   SING  Y  N   42  
J1T  C5   C6   SING  Y  N   43  
J1T  C3   C2   DOUB  Y  N   44  
J1T  C6   C1   DOUB  Y  N   45  
J1T  C2   C1   SING  Y  N   46  
J1T  C2   C7   SING  N  N   47  
J1T  C12  C7   DOUB  Y  N   48  
J1T  C12  C11  SING  Y  N   49  
J1T  C7   C8   SING  Y  N   50  
J1T  C11  C10  DOUB  Y  N   51  
J1T  O30  C29  SING  N  N   52  
J1T  O30  C26  SING  N  N   53  
J1T  C29  O28  SING  N  N   54  
J1T  C8   C9   DOUB  Y  N   55  
J1T  C10  C9   SING  Y  N   56  
J1T  C10  C13  SING  N  N   57  
J1T  C23  C26  DOUB  Y  N   58  
J1T  C23  C15  SING  Y  N   59  
J1T  C26  C27  SING  Y  N   60  
J1T  C13  C15  SING  N  N   61  
J1T  C13  C14  SING  N  N   62  
J1T  O28  C27  SING  N  N   63  
J1T  C15  C21  DOUB  Y  N   64  
J1T  C27  C22  DOUB  Y  N   65  
J1T  N16  C14  SING  N  N   66  
J1T  N16  C20  SING  N  N   67  
J1T  N16  C17  SING  N  N   68  
J1T  C21  C22  SING  Y  N   69  
J1T  C21  O24  SING  N  N   70  
J1T  C20  C19  SING  N  N   71  
J1T  C17  C18  SING  N  N   72  
J1T  O24  C25  SING  N  N   73  
J1T  C18  C19  SING  N  N   74  
J1T  C63  H1   SING  N  N   75  
J1T  C63  H2   SING  N  N   76  
J1T  C64  H3   SING  N  N   77  
J1T  C64  H4   SING  N  N   78  
J1T  C66  H5   SING  N  N   79  
J1T  C66  H6   SING  N  N   80  
J1T  C67  H7   SING  N  N   81  
J1T  C67  H8   SING  N  N   82  
J1T  C61  H10  SING  N  N   83  
J1T  C61  H11  SING  N  N   84  
J1T  C52  H12  SING  N  N   85  
J1T  C52  H13  SING  N  N   86  
J1T  C51  H14  SING  N  N   87  
J1T  C53  H15  SING  N  N   88  
J1T  C53  H16  SING  N  N   89  
J1T  C56  H17  SING  N  N   90  
J1T  C57  H18  SING  N  N   91  
J1T  C58  H19  SING  N  N   92  
J1T  C59  H20  SING  N  N   93  
J1T  C60  H21  SING  N  N   94  
J1T  N50  H22  SING  N  N   95  
J1T  C42  H23  SING  N  N   96  
J1T  C39  H24  SING  N  N   97  
J1T  C38  H25  SING  N  N   98  
J1T  N32  H26  SING  N  N   99  
J1T  C6   H27  SING  N  N  100  
J1T  C1   H28  SING  N  N  101  
J1T  C4   H29  SING  N  N  102  
J1T  C3   H30  SING  N  N  103  
J1T  C12  H31  SING  N  N  104  
J1T  C11  H32  SING  N  N  105  
J1T  C8   H33  SING  N  N  106  
J1T  C9   H34  SING  N  N  107  
J1T  C13  H35  SING  N  N  108  
J1T  C14  H36  SING  N  N  109  
J1T  C14  H37  SING  N  N  110  
J1T  C17  H39  SING  N  N  111  
J1T  C17  H40  SING  N  N  112  
J1T  C18  H41  SING  N  N  113  
J1T  C18  H42  SING  N  N  114  
J1T  C19  H43  SING  N  N  115  
J1T  C19  H44  SING  N  N  116  
J1T  C20  H45  SING  N  N  117  
J1T  C20  H46  SING  N  N  118  
J1T  C23  H47  SING  N  N  119  
J1T  C29  H48  SING  N  N  120  
J1T  C29  H49  SING  N  N  121  
J1T  C22  H50  SING  N  N  122  
J1T  C25  H51  SING  N  N  123  
J1T  C25  H52  SING  N  N  124  
J1T  C25  H53  SING  N  N  125  
#   #
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
J1T  InChI             InChI                 1.03   "InChI=1S/C48H51F3N4O9S3/c1-61-43-29-45-44(63-32-64-45)28-40(43)41(30-55-20-5-6-21-55)35-13-9-33(10-14-35)34-11-15-36(16-12-34)47(56)53-67(59,60)39-17-18-42(46(27-39)66(57,58)48(49,50)51)52-37(19-22-54-23-25-62-26-24-54)31-65-38-7-3-2-4-8-38/h2-4,7-18,27-29,37,41,52H,5-6,19-26,30-32H2,1H3,(H,53,56)/t37-,41-/m1/s1"  
J1T  InChIKey          InChI                 1.03   VYXUKAAOZUKPPQ-GXJHCLHJSA-N  
J1T  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2OCOc2cc1[C@H](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F"  
J1T  SMILES            CACTVS                3.385  "COc1cc2OCOc2cc1[CH](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F"  
J1T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1cc2c(cc1[C@H](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(c6)S(=O)(=O)C(F)(F)F)N[C@H](CCN7CCOCC7)CSc8ccccc8)OCO2"  
J1T  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1cc2c(cc1C(CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(c6)S(=O)(=O)C(F)(F)F)NC(CCN7CCOCC7)CSc8ccccc8)OCO2"  
#
_pdbx_chem_comp_identifier.comp_id          J1T
_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       "4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-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
J1T  "Create component"  2019-01-11  EBI   
J1T  "Initial release"   2019-06-12  RCSB  
##
