data_WEP
#

_chem_comp.id                                   WEP
_chem_comp.name                                 "N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C56 H67 F2 N9 O8 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-21
_chem_comp.pdbx_modified_date                   2021-02-19
_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                       1096.313
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WEP
_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       7KHH
_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
WEP  C5   C1   C  0  1  Y  N  N   -2.550   3.651  -20.392   21.203   3.898   1.169  C5   WEP    1  
WEP  C11  C2   C  0  1  Y  N  N   -7.652   4.589  -16.825   16.692   0.233  -0.548  C11  WEP    2  
WEP  C7   C3   C  0  1  Y  N  N   -5.881   3.781  -18.271   17.868   2.286  -0.134  C7   WEP    3  
WEP  C8   C4   C  0  1  Y  N  N   -6.417   2.481  -18.147   16.703   3.003  -0.409  C8   WEP    4  
WEP  C9   C5   C  0  1  Y  N  N   -7.555   2.238  -17.382   15.548   2.332  -0.756  C9   WEP    5  
WEP  C10  C6   C  0  1  Y  N  N   -8.190   3.291  -16.723   15.541   0.950  -0.820  C10  WEP    6  
WEP  C12  C7   C  0  1  Y  N  N   -6.507   4.833  -17.583   17.855   0.892  -0.206  C12  WEP    7  
WEP  C13  C8   C  0  1  N  N  N   -9.406   3.024  -15.839   14.273   0.223  -1.187  C13  WEP    8  
WEP  C3   C9   C  0  1  Y  N  N   -4.658   3.957  -19.106   19.109   2.999   0.238  C3   WEP    9  
WEP  C1   C10  C  0  1  N  N  N   -4.795   6.431  -19.760   18.995   4.691  -1.614  C1   WEP   10  
WEP  C15  C11  C  0  1  N  N  N   -9.832   4.694  -14.049   12.333  -0.724  -0.058  C15  WEP   11  
WEP  C17  C12  C  0  1  N  N  S   -9.299   5.420  -12.827   11.548  -1.029   1.192  C17  WEP   12  
WEP  C19  C13  C  0  1  N  N  N   -9.852   4.867  -11.501   12.374  -1.944   2.120  C19  WEP   13  
WEP  C2   C14  C  0  1  Y  N  N   -4.171   5.057  -19.752   19.633   4.068  -0.399  C2   WEP   14  
WEP  C20  C15  C  0  1  N  N  R   -9.964   6.142  -10.610   11.826  -3.358   1.790  C20  WEP   15  
WEP  C22  C16  C  0  1  N  N  N  -10.390   7.191  -11.659   10.328  -3.059   1.531  C22  WEP   16  
WEP  C24  C17  C  0  1  N  N  N   -9.164   7.728  -13.805    9.340  -1.301   0.035  C24  WEP   17  
WEP  C26  C18  C  0  1  N  N  S   -9.474   9.222  -13.773    8.186  -2.199  -0.329  C26  WEP   18  
WEP  C28  C19  C  0  1  N  N  N  -10.707   9.615  -14.637    8.480  -2.892  -1.660  C28  WEP   19  
WEP  C29  C20  C  0  1  N  N  N  -10.919  11.132  -14.557    9.752  -3.733  -1.528  C29  WEP   20  
WEP  C30  C21  C  0  1  N  N  N  -10.501   9.236  -16.108    7.306  -3.800  -2.033  C30  WEP   21  
WEP  C31  C22  C  0  1  N  N  N  -12.009   8.958  -14.166    8.677  -1.839  -2.752  C31  WEP   22  
WEP  C33  C23  C  0  1  N  N  N   -7.504  10.777  -13.544    5.760  -1.974  -0.272  C33  WEP   23  
WEP  C35  C24  C  0  1  N  N  N   -6.286  11.416  -14.176    4.505  -1.151  -0.401  C35  WEP   24  
WEP  C36  C25  C  0  1  N  N  N   -6.704  12.516  -15.145    3.284  -2.039  -0.149  C36  WEP   25  
WEP  C37  C26  C  0  1  N  N  N   -7.416  13.629  -14.370    2.010  -1.204  -0.280  C37  WEP   26  
WEP  C38  C27  C  0  1  N  N  N   -8.303  14.364  -15.364    0.790  -2.092  -0.028  C38  WEP   27  
WEP  C39  C28  C  0  1  N  N  N   -8.837  15.630  -14.709   -0.485  -1.256  -0.159  C39  WEP   28  
WEP  C40  C29  C  0  1  N  N  N  -10.180  16.020  -15.332   -1.705  -2.144   0.094  C40  WEP   29  
WEP  C41  C30  C  0  1  N  N  N  -11.199  14.897  -15.148   -2.980  -1.309  -0.037  C41  WEP   30  
WEP  C42  C31  C  0  1  N  N  N  -12.608  15.461  -15.026   -4.200  -2.197   0.215  C42  WEP   31  
WEP  C43  C32  C  0  1  N  N  N  -13.349  14.483  -14.121   -5.475  -1.361   0.084  C43  WEP   32  
WEP  C44  C33  C  0  1  N  N  N  -14.834  14.388  -14.482   -6.695  -2.249   0.336  C44  WEP   33  
WEP  C46  C34  C  0  1  N  N  N  -15.092  12.138  -15.567   -9.121  -2.025   0.393  C46  WEP   34  
WEP  C48  C35  C  0  1  Y  N  N  -15.286  11.326  -16.798  -10.351  -1.219   0.266  C48  WEP   35  
WEP  C49  C36  C  0  1  Y  N  N  -14.350  10.302  -16.986  -10.276   0.102  -0.157  C49  WEP   36  
WEP  C50  C37  C  0  1  Y  N  N  -14.428   9.487  -18.137  -11.431   0.890  -0.286  C50  WEP   37  
WEP  C51  C38  C  0  1  Y  N  N  -15.375   9.771  -19.110  -12.640   0.337   0.090  C51  WEP   38  
WEP  C52  C39  C  0  1  Y  N  N  -16.305  10.801  -18.933  -12.722  -1.008   0.482  C52  WEP   39  
WEP  C53  C40  C  0  1  Y  N  N  -16.240  11.612  -17.823  -11.593  -1.786   0.567  C53  WEP   40  
WEP  C54  C41  C  0  1  N  N  N  -17.227  12.766  -17.779  -11.691  -3.229   0.991  C54  WEP   41  
WEP  C58  C42  C  0  1  N  N  N  -15.591  15.263  -18.144  -11.907  -5.940   0.253  C58  WEP   42  
WEP  C59  C43  C  0  1  N  N  N  -15.469   8.978  -20.364  -13.868   1.141   0.250  C59  WEP   43  
WEP  C60  C44  C  0  1  N  N  N  -16.650   8.818  -21.023  -14.877   0.722   1.069  C60  WEP   44  
WEP  C62  C45  C  0  1  N  N  N  -15.683   7.501  -22.805  -16.251   2.640   0.653  C62  WEP   45  
WEP  C64  C46  C  0  1  Y  N  N  -14.416   7.574  -22.164  -15.294   3.117  -0.265  C64  WEP   46  
WEP  C65  C47  C  0  1  Y  N  N  -14.303   8.293  -20.945  -14.097   2.398  -0.465  C65  WEP   47  
WEP  C66  C48  C  0  1  Y  N  N  -12.980   8.197  -20.538  -13.360   3.076  -1.425  C66  WEP   48  
WEP  C67  C49  C  0  1  Y  N  N  -12.340   7.419  -21.447  -14.086   4.155  -1.809  C67  WEP   49  
WEP  C70  C50  C  0  1  N  N  N  -12.395   8.759  -19.254  -11.984   2.727  -1.942  C70  WEP   50  
WEP  C72  C51  C  0  1  Y  N  N  -13.591   7.251  -17.626  -10.077   2.837  -0.437  C72  WEP   51  
WEP  C73  C52  C  0  1  Y  N  N  -14.723   6.926  -16.837  -10.188   3.645   0.692  C73  WEP   52  
WEP  C74  C53  C  0  1  Y  N  N  -14.814   5.683  -16.221   -9.079   4.352   1.126  C74  WEP   53  
WEP  C75  C54  C  0  1  Y  N  N  -13.837   4.737  -16.506   -7.892   4.225   0.413  C75  WEP   54  
WEP  C76  C55  C  0  1  Y  N  N  -12.789   5.071  -17.357   -7.855   3.404  -0.699  C76  WEP   55  
WEP  C80  C56  C  0  1  N  N  N  -18.063   7.974  -22.807  -17.018   0.933   2.180  C80  WEP   56  
WEP  F78  F1   F  0  1  N  N  N  -13.943   3.495  -15.982   -6.787   4.897   0.802  F78  WEP   57  
WEP  F79  F2   F  0  1  N  N  N  -15.668   7.822  -16.484  -11.362   3.739   1.355  F79  WEP   58  
WEP  N14  N1   N  0  1  N  N  N   -9.084   3.730  -14.601   13.510  -0.073   0.028  N14  WEP   59  
WEP  N23  N2   N  0  1  N  N  N   -9.591   6.865  -12.855   10.317  -1.754   0.845  N23  WEP   60  
WEP  N32  N3   N  0  1  N  N  N   -8.255   9.910  -14.270    6.965  -1.398  -0.454  N32  WEP   61  
WEP  N45  N4   N  0  1  N  N  N  -15.028  13.477  -15.609   -7.916  -1.449   0.211  N45  WEP   62  
WEP  N6   N5   N  0  1  Y  N  N   -3.052   4.840  -20.417   20.748   4.519   0.132  N6   WEP   63  
WEP  N61  N6   N  0  1  N  N  N  -16.742   8.104  -22.185  -16.006   1.456   1.260  N61  WEP   64  
WEP  N68  N7   N  0  1  Y  N  N  -13.187   7.052  -22.452  -15.253   4.194  -1.099  N68  WEP   65  
WEP  N71  N8   N  0  1  N  N  N  -13.442   8.519  -18.258  -11.185   2.121  -0.884  N71  WEP   66  
WEP  N77  N9   N  0  1  Y  N  N  -12.671   6.300  -17.840   -8.931   2.747  -1.091  N77  WEP   67  
WEP  O16  O1   O  0  1  N  N  N  -10.881   4.982  -14.563   11.905  -1.064  -1.140  O16  WEP   68  
WEP  O25  O2   O  0  1  N  N  N   -8.478   7.267  -14.702    9.389  -0.170  -0.400  O25  WEP   69  
WEP  O34  O3   O  0  1  N  N  N   -7.793  11.046  -12.395    5.687  -3.155  -0.005  O34  WEP   70  
WEP  O47  O4   O  0  1  N  N  N  -14.904  11.589  -14.516   -9.195  -3.209   0.661  O47  WEP   71  
WEP  O56  O5   O  0  1  N  N  N  -16.263  13.684  -20.136  -13.022  -4.005  -1.149  O56  WEP   72  
WEP  O57  O6   O  0  1  N  N  N  -17.984  14.964  -19.069  -10.578  -4.186  -1.199  O57  WEP   73  
WEP  O63  O7   O  0  1  N  N  N  -15.806   6.854  -23.834  -17.267   3.273   0.892  O63  WEP   74  
WEP  O81  O8   O  0  1  N  N  N   -8.727   6.541  -10.001   11.988  -4.242   2.901  O81  WEP   75  
WEP  S4   S1   S  0  1  Y  N  N   -3.534   2.634  -19.438   20.175   2.596   1.581  S4   WEP   76  
WEP  S55  S2   S  0  1  N  N  N  -16.808  14.165  -18.917  -11.800  -4.284  -0.481  S55  WEP   77  
WEP  H1   H1   H  0  1  N  N  N   -1.646   3.346  -20.898   22.107   4.161   1.697  H1   WEP   78  
WEP  H2   H2   H  0  1  N  N  N   -8.133   5.407  -16.309   16.680  -0.846  -0.600  H2   WEP   79  
WEP  H3   H3   H  0  1  N  N  N   -5.935   1.659  -18.655   16.706   4.082  -0.355  H3   WEP   80  
WEP  H4   H4   H  0  1  N  N  N   -7.946   1.235  -17.299   14.646   2.886  -0.969  H4   WEP   81  
WEP  H5   H5   H  0  1  N  N  N   -6.101   5.832  -17.641   18.753   0.331   0.007  H5   WEP   82  
WEP  H6   H6   H  0  1  N  N  N  -10.322   3.428  -16.296   13.674   0.849  -1.849  H6   WEP   83  
WEP  H7   H7   H  0  1  N  N  N   -9.532   1.946  -15.657   14.523  -0.709  -1.696  H7   WEP   84  
WEP  H8   H8   H  0  1  N  N  N   -4.179   7.110  -20.368   18.360   5.522  -1.305  H8   WEP   85  
WEP  H9   H9   H  0  1  N  N  N   -5.807   6.372  -20.188   19.772   5.057  -2.285  H9   WEP   86  
WEP  H10  H10  H  0  1  N  N  N   -4.855   6.813  -18.730   18.392   3.945  -2.130  H10  WEP   87  
WEP  H18  H11  H  0  1  N  N  N   -8.207   5.289  -12.810   11.301  -0.102   1.710  H18  WEP   88  
WEP  H11  H12  H  0  1  N  N  N  -10.837   4.399  -11.648   13.436  -1.877   1.883  H11  WEP   89  
WEP  H12  H13  H  0  1  N  N  N   -9.160   4.135  -11.059   12.194  -1.696   3.166  H12  WEP   90  
WEP  H21  H14  H  0  1  N  N  N  -10.761   6.008   -9.863   12.304  -3.764   0.898  H21  WEP   91  
WEP  H13  H15  H  0  1  N  N  N  -10.164   8.208  -11.306    9.893  -3.827   0.892  H13  WEP   92  
WEP  H14  H16  H  0  1  N  N  N  -11.465   7.109  -11.876    9.785  -2.999   2.474  H14  WEP   93  
WEP  H27  H17  H  0  1  N  N  N   -9.666   9.524  -12.733    8.050  -2.949   0.450  H27  WEP   94  
WEP  H15  H18  H  0  1  N  N  N  -11.069  11.427  -13.508   10.570  -3.102  -1.181  H15  WEP   95  
WEP  H16  H19  H  0  1  N  N  N  -10.035  11.647  -14.960    9.583  -4.536  -0.811  H16  WEP   96  
WEP  H17  H20  H  0  1  N  N  N  -11.805  11.410  -15.146   10.008  -4.159  -2.497  H17  WEP   97  
WEP  H19  H21  H  0  1  N  N  N  -10.347   8.150  -16.189    7.166  -4.550  -1.255  H19  WEP   98  
WEP  H20  H22  H  0  1  N  N  N  -11.390   9.524  -16.689    6.400  -3.201  -2.128  H20  WEP   99  
WEP  H22  H23  H  0  1  N  N  N   -9.619   9.762  -16.502    7.515  -4.294  -2.982  H22  WEP  100  
WEP  H23  H24  H  0  1  N  N  N  -12.187   9.211  -13.110    8.886  -2.333  -3.701  H23  WEP  101  
WEP  H24  H25  H  0  1  N  N  N  -12.847   9.325  -14.777    7.771  -1.240  -2.847  H24  WEP  102  
WEP  H25  H26  H  0  1  N  N  N  -11.928   7.866  -14.273    9.513  -1.192  -2.487  H25  WEP  103  
WEP  H26  H27  H  0  1  N  N  N   -5.717  10.649  -14.722    4.523  -0.343   0.330  H26  WEP  104  
WEP  H28  H28  H  0  1  N  N  N   -5.654  11.849  -13.387    4.447  -0.732  -1.406  H28  WEP  105  
WEP  H29  H29  H  0  1  N  N  N   -7.386  12.100  -15.901    3.266  -2.848  -0.880  H29  WEP  106  
WEP  H30  H30  H  0  1  N  N  N   -5.813  12.926  -15.642    3.342  -2.459   0.855  H30  WEP  107  
WEP  H31  H31  H  0  1  N  N  N   -6.678  14.321  -13.938    2.028  -0.396   0.451  H31  WEP  108  
WEP  H32  H32  H  0  1  N  N  N   -8.028  13.197  -13.565    1.952  -0.784  -1.284  H32  WEP  109  
WEP  H33  H33  H  0  1  N  N  N   -9.143  13.717  -15.657    0.771  -2.900  -0.759  H33  WEP  110  
WEP  H34  H34  H  0  1  N  N  N   -7.716  14.629  -16.256    0.847  -2.512   0.976  H34  WEP  111  
WEP  H35  H35  H  0  1  N  N  N   -8.974  15.452  -13.632   -0.467  -0.448   0.572  H35  WEP  112  
WEP  H36  H36  H  0  1  N  N  N   -8.116  16.448  -14.857   -0.543  -0.836  -1.163  H36  WEP  113  
WEP  H37  H37  H  0  1  N  N  N  -10.040  16.209  -16.406   -1.724  -2.953  -0.637  H37  WEP  114  
WEP  H38  H38  H  0  1  N  N  N  -10.554  16.932  -14.845   -1.648  -2.564   1.098  H38  WEP  115  
WEP  H39  H39  H  0  1  N  N  N  -11.154  14.223  -16.016   -2.962  -0.501   0.694  H39  WEP  116  
WEP  H40  H40  H  0  1  N  N  N  -10.955  14.335  -14.235   -3.038  -0.889  -1.042  H40  WEP  117  
WEP  H41  H41  H  0  1  N  N  N  -12.585  16.464  -14.574   -4.219  -3.005  -0.516  H41  WEP  118  
WEP  H42  H42  H  0  1  N  N  N  -13.090  15.514  -16.014   -4.143  -2.617   1.219  H42  WEP  119  
WEP  H43  H43  H  0  1  N  N  N  -12.893  13.487  -14.224   -5.457  -0.553   0.815  H43  WEP  120  
WEP  H44  H44  H  0  1  N  N  N  -13.257  14.823  -13.079   -5.533  -0.941  -0.920  H44  WEP  121  
WEP  H45  H45  H  0  1  N  N  N  -15.205  15.387  -14.755   -6.714  -3.057  -0.395  H45  WEP  122  
WEP  H46  H46  H  0  1  N  N  N  -15.395  14.014  -13.613   -6.638  -2.669   1.341  H46  WEP  123  
WEP  H47  H47  H  0  1  N  N  N  -13.573  10.136  -16.255   -9.313   0.531  -0.391  H47  WEP  124  
WEP  H48  H48  H  0  1  N  N  N  -17.077  10.960  -19.671  -13.684  -1.438   0.717  H48  WEP  125  
WEP  H49  H49  H  0  1  N  N  N  -17.258  13.155  -16.751  -10.807  -3.499   1.567  H49  WEP  126  
WEP  H50  H50  H  0  1  N  N  N  -18.220  12.382  -18.055  -12.581  -3.368   1.604  H50  WEP  127  
WEP  H51  H51  H  0  1  N  N  N  -15.994  15.648  -17.196  -11.978  -6.685  -0.539  H51  WEP  128  
WEP  H52  H52  H  0  1  N  N  N  -14.664  14.703  -17.948  -11.016  -6.130   0.852  H52  WEP  129  
WEP  H53  H53  H  0  1  N  N  N  -15.375  16.104  -18.819  -12.791  -5.999   0.888  H53  WEP  130  
WEP  H54  H54  H  0  1  N  N  N  -17.542   9.269  -20.615  -14.775  -0.224   1.580  H54  WEP  131  
WEP  H55  H55  H  0  1  N  N  N  -11.301   7.130  -21.384  -13.788   4.872  -2.559  H55  WEP  132  
WEP  H56  H56  H  0  1  N  N  N  -11.468   8.233  -18.983  -12.078   2.028  -2.773  H56  WEP  133  
WEP  H57  H57  H  0  1  N  N  N  -12.190   9.835  -19.355  -11.489   3.634  -2.291  H57  WEP  134  
WEP  H58  H58  H  0  1  N  N  N  -15.622   5.459  -15.540   -9.134   4.987   1.998  H58  WEP  135  
WEP  H59  H59  H  0  1  N  N  N  -12.062   4.320  -17.628   -6.936   3.302  -1.256  H59  WEP  136  
WEP  H60  H60  H  0  1  N  N  N  -18.809   8.507  -22.199  -17.858   1.626   2.229  H60  WEP  137  
WEP  H61  H61  H  0  1  N  N  N  -18.036   8.407  -23.818  -17.368  -0.036   1.823  H61  WEP  138  
WEP  H62  H62  H  0  1  N  N  N  -18.335   6.910  -22.871  -16.583   0.819   3.173  H62  WEP  139  
WEP  H63  H63  H  0  1  N  N  N   -8.240   3.474  -14.130   13.853   0.198   0.894  H63  WEP  140  
WEP  H64  H64  H  0  1  N  N  N   -7.966   9.721  -15.208    7.024  -0.454  -0.668  H64  WEP  141  
WEP  H65  H65  H  0  1  N  N  N  -15.124  13.899  -16.511   -7.857  -0.505  -0.003  H65  WEP  142  
WEP  H69  H66  H  0  1  N  N  N  -12.951   6.502  -23.253  -15.939   4.875  -1.177  H69  WEP  143  
WEP  H66  H67  H  0  1  N  N  N   -8.468   5.893   -9.356   11.660  -5.138   2.741  H66  WEP  144  
#   #
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
WEP  O63  C62  DOUB  N  N    1  
WEP  C80  N61  SING  N  N    2  
WEP  C62  N61  SING  N  N    3  
WEP  C62  C64  SING  N  N    4  
WEP  N68  C64  SING  Y  N    5  
WEP  N68  C67  SING  Y  N    6  
WEP  N61  C60  SING  N  N    7  
WEP  C64  C65  DOUB  Y  N    8  
WEP  C67  C66  DOUB  Y  N    9  
WEP  C60  C59  DOUB  N  N   10  
WEP  C65  C66  SING  Y  N   11  
WEP  C65  C59  SING  N  N   12  
WEP  C66  C70  SING  N  N   13  
WEP  N6   C5   DOUB  Y  N   14  
WEP  N6   C2   SING  Y  N   15  
WEP  C5   S4   SING  Y  N   16  
WEP  C59  C51  SING  N  N   17  
WEP  O56  S55  DOUB  N  N   18  
WEP  C1   C2   SING  N  N   19  
WEP  C2   C3   DOUB  Y  N   20  
WEP  S4   C3   SING  Y  N   21  
WEP  C70  N71  SING  N  N   22  
WEP  C51  C52  DOUB  Y  N   23  
WEP  C51  C50  SING  Y  N   24  
WEP  C3   C7   SING  N  N   25  
WEP  O57  S55  DOUB  N  N   26  
WEP  C52  C53  SING  Y  N   27  
WEP  S55  C58  SING  N  N   28  
WEP  S55  C54  SING  N  N   29  
WEP  C7   C8   DOUB  Y  N   30  
WEP  C7   C12  SING  Y  N   31  
WEP  N71  C50  SING  N  N   32  
WEP  N71  C72  SING  N  N   33  
WEP  C8   C9   SING  Y  N   34  
WEP  C50  C49  DOUB  Y  N   35  
WEP  N77  C72  DOUB  Y  N   36  
WEP  N77  C76  SING  Y  N   37  
WEP  C53  C54  SING  N  N   38  
WEP  C53  C48  DOUB  Y  N   39  
WEP  C72  C73  SING  Y  N   40  
WEP  C12  C11  DOUB  Y  N   41  
WEP  C9   C10  DOUB  Y  N   42  
WEP  C76  C75  DOUB  Y  N   43  
WEP  C49  C48  SING  Y  N   44  
WEP  C73  F79  SING  N  N   45  
WEP  C73  C74  DOUB  Y  N   46  
WEP  C11  C10  SING  Y  N   47  
WEP  C48  C46  SING  N  N   48  
WEP  C10  C13  SING  N  N   49  
WEP  C75  C74  SING  Y  N   50  
WEP  C75  F78  SING  N  N   51  
WEP  C30  C28  SING  N  N   52  
WEP  C13  N14  SING  N  N   53  
WEP  N45  C46  SING  N  N   54  
WEP  N45  C44  SING  N  N   55  
WEP  C46  O47  DOUB  N  N   56  
WEP  C38  C39  SING  N  N   57  
WEP  C38  C37  SING  N  N   58  
WEP  C40  C41  SING  N  N   59  
WEP  C40  C39  SING  N  N   60  
WEP  C41  C42  SING  N  N   61  
WEP  C36  C37  SING  N  N   62  
WEP  C36  C35  SING  N  N   63  
WEP  C42  C43  SING  N  N   64  
WEP  O25  C24  DOUB  N  N   65  
WEP  C28  C29  SING  N  N   66  
WEP  C28  C31  SING  N  N   67  
WEP  C28  C26  SING  N  N   68  
WEP  N14  C15  SING  N  N   69  
WEP  O16  C15  DOUB  N  N   70  
WEP  C44  C43  SING  N  N   71  
WEP  N32  C26  SING  N  N   72  
WEP  N32  C33  SING  N  N   73  
WEP  C35  C33  SING  N  N   74  
WEP  C15  C17  SING  N  N   75  
WEP  C24  C26  SING  N  N   76  
WEP  C24  N23  SING  N  N   77  
WEP  C33  O34  DOUB  N  N   78  
WEP  N23  C17  SING  N  N   79  
WEP  N23  C22  SING  N  N   80  
WEP  C17  C19  SING  N  N   81  
WEP  C22  C20  SING  N  N   82  
WEP  C19  C20  SING  N  N   83  
WEP  C20  O81  SING  N  N   84  
WEP  C5   H1   SING  N  N   85  
WEP  C11  H2   SING  N  N   86  
WEP  C8   H3   SING  N  N   87  
WEP  C9   H4   SING  N  N   88  
WEP  C12  H5   SING  N  N   89  
WEP  C13  H6   SING  N  N   90  
WEP  C13  H7   SING  N  N   91  
WEP  C1   H8   SING  N  N   92  
WEP  C1   H9   SING  N  N   93  
WEP  C1   H10  SING  N  N   94  
WEP  C17  H18  SING  N  N   95  
WEP  C19  H11  SING  N  N   96  
WEP  C19  H12  SING  N  N   97  
WEP  C20  H21  SING  N  N   98  
WEP  C22  H13  SING  N  N   99  
WEP  C22  H14  SING  N  N  100  
WEP  C26  H27  SING  N  N  101  
WEP  C29  H15  SING  N  N  102  
WEP  C29  H16  SING  N  N  103  
WEP  C29  H17  SING  N  N  104  
WEP  C30  H19  SING  N  N  105  
WEP  C30  H20  SING  N  N  106  
WEP  C30  H22  SING  N  N  107  
WEP  C31  H23  SING  N  N  108  
WEP  C31  H24  SING  N  N  109  
WEP  C31  H25  SING  N  N  110  
WEP  C35  H26  SING  N  N  111  
WEP  C35  H28  SING  N  N  112  
WEP  C36  H29  SING  N  N  113  
WEP  C36  H30  SING  N  N  114  
WEP  C37  H31  SING  N  N  115  
WEP  C37  H32  SING  N  N  116  
WEP  C38  H33  SING  N  N  117  
WEP  C38  H34  SING  N  N  118  
WEP  C39  H35  SING  N  N  119  
WEP  C39  H36  SING  N  N  120  
WEP  C40  H37  SING  N  N  121  
WEP  C40  H38  SING  N  N  122  
WEP  C41  H39  SING  N  N  123  
WEP  C41  H40  SING  N  N  124  
WEP  C42  H41  SING  N  N  125  
WEP  C42  H42  SING  N  N  126  
WEP  C43  H43  SING  N  N  127  
WEP  C43  H44  SING  N  N  128  
WEP  C44  H45  SING  N  N  129  
WEP  C44  H46  SING  N  N  130  
WEP  C49  H47  SING  N  N  131  
WEP  C52  H48  SING  N  N  132  
WEP  C54  H49  SING  N  N  133  
WEP  C54  H50  SING  N  N  134  
WEP  C58  H51  SING  N  N  135  
WEP  C58  H52  SING  N  N  136  
WEP  C58  H53  SING  N  N  137  
WEP  C60  H54  SING  N  N  138  
WEP  C67  H55  SING  N  N  139  
WEP  C70  H56  SING  N  N  140  
WEP  C70  H57  SING  N  N  141  
WEP  C74  H58  SING  N  N  142  
WEP  C76  H59  SING  N  N  143  
WEP  C80  H60  SING  N  N  144  
WEP  C80  H61  SING  N  N  145  
WEP  C80  H62  SING  N  N  146  
WEP  N14  H63  SING  N  N  147  
WEP  N32  H64  SING  N  N  148  
WEP  N45  H65  SING  N  N  149  
WEP  N68  H69  SING  N  N  150  
WEP  O81  H66  SING  N  N  151  
#   #
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
WEP  SMILES            ACDLabs               12.01  "c8sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O)=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)=O)C)=O)=O)c(C)n8"  
WEP  InChI             InChI                 1.03   "InChI=1S/C56H67F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)25-62-53(71)45-23-39(68)29-67(45)55(73)50(56(2,3)4)64-46(69)15-13-11-9-7-8-10-12-14-20-59-52(70)40-24-44-41(21-36(40)31-77(6,74)75)42-30-65(5)54(72)48-47(42)37(26-60-48)28-66(44)51-43(58)22-38(57)27-61-51/h16-19,21-22,24,26-27,30,32,39,45,50,60,68H,7-15,20,23,25,28-29,31H2,1-6H3,(H,59,70)(H,62,71)(H,64,69)/t39-,45+,50-/m1/s1"  
WEP  InChIKey          InChI                 1.03   VTPSYVSGGUUAFN-GDNJTPAESA-N  
WEP  SMILES_CANONICAL  CACTVS                3.385  "CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C"  
WEP  SMILES            CACTVS                3.385  "CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCCCCCCCCCC(=O)N[CH](C(=O)N6C[CH](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C"  
WEP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c(cc(cn8)F)F)C)O"  
WEP  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c(cc(cn8)F)F)C)O"  
#
_pdbx_chem_comp_identifier.comp_id          WEP
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WEP  "Create component"  2020-10-21  RCSB  
WEP  "Initial release"   2021-02-24  RCSB  
##
