data_UK1
#

_chem_comp.id                                   UK1
_chem_comp.name                                 "3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C47 H49 F2 N11 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-19
_chem_comp.pdbx_modified_date                   2020-09-04
_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                       885.959
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UK1
_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       6X19
_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
UK1  C01  C1   C  0  1  Y  N  N  128.089  105.070  88.434    4.839  -5.391  -0.218  C01  UK1    1  
UK1  C02  C2   C  0  1  Y  N  N  129.330  105.671  87.934    3.756  -4.630   0.175  C02  UK1    2  
UK1  C03  C3   C  0  1  Y  N  N  129.378  106.420  86.707    3.430  -3.475  -0.523  C03  UK1    3  
UK1  C04  C4   C  0  1  Y  N  N  128.142  106.588  85.972    4.195  -3.087  -1.614  C04  UK1    4  
UK1  C05  C5   C  0  1  Y  N  N  126.881  106.019  86.410    5.278  -3.850  -2.004  C05  UK1    5  
UK1  C06  C6   C  0  1  Y  N  N  126.880  105.260  87.652    5.601  -5.002  -1.307  C06  UK1    6  
UK1  C08  C7   C  0  1  N  N  N  128.092  104.215  89.829    5.196  -6.642   0.543  C08  UK1    7  
UK1  C09  C8   C  0  1  N  N  N  125.526  106.240  85.522    6.108  -3.430  -3.189  C09  UK1    8  
UK1  C12  C9   C  0  1  Y  N  N  133.000  107.420  85.417    0.315  -2.175   0.570  C12  UK1    9  
UK1  C13  C10  C  0  1  Y  N  N  132.329  108.676  85.247    1.050  -0.997   0.363  C13  UK1   10  
UK1  C14  C11  C  0  1  Y  N  N  130.962  108.518  85.699    2.286  -1.340  -0.066  C14  UK1   11  
UK1  C16  C12  C  0  1  N  N  N  134.496  107.255  85.034   -1.116  -2.200   1.049  C16  UK1   12  
UK1  C17  C13  C  0  1  N  N  N  135.074  108.516  84.176   -1.448  -0.840   1.676  C17  UK1   13  
UK1  C19  C14  C  0  1  N  N  S  133.094  109.893  84.713    0.490   0.385   0.603  C19  UK1   14  
UK1  C20  C15  C  0  1  N  N  N  132.591  110.114  83.265    1.125   0.995   1.854  C20  UK1   15  
UK1  C21  C16  C  0  1  N  N  N  135.442  110.861  85.283   -1.830   1.066   0.187  C21  UK1   16  
UK1  C23  C17  C  0  1  Y  N  N  134.884  112.213  85.910   -3.271   0.774   0.211  C23  UK1   17  
UK1  C25  C18  C  0  1  Y  N  N  134.188  113.894  87.444   -5.494   1.066   0.198  C25  UK1   18  
UK1  C26  C19  C  0  1  Y  N  N  133.907  114.363  86.155   -5.230  -0.313   0.294  C26  UK1   19  
UK1  C27  C20  C  0  1  Y  N  N  134.345  113.287  85.195   -3.822  -0.465   0.302  C27  UK1   20  
UK1  C28  C21  C  0  1  N  N  S  135.304  111.505  88.350   -4.090   3.164   0.052  C28  UK1   21  
UK1  C29  C22  C  0  1  Y  N  N  133.829  114.814  88.597   -6.812   1.515   0.168  C29  UK1   22  
UK1  C30  C23  C  0  1  Y  N  N  133.257  116.049  88.404   -7.848   0.612   0.233  C30  UK1   23  
UK1  C31  C24  C  0  1  Y  N  N  132.954  116.573  87.008   -7.593  -0.756   0.328  C31  UK1   24  
UK1  C32  C25  C  0  1  Y  N  N  133.270  115.738  85.961   -6.294  -1.222   0.359  C32  UK1   25  
UK1  C34  C26  C  0  1  N  N  N  131.341  118.166  85.557   -8.562  -2.504   1.593  C34  UK1   26  
UK1  C35  C27  C  0  1  N  N  N  130.728  119.613  85.416   -9.711  -3.515   1.594  C35  UK1   27  
UK1  C37  C28  C  0  1  N  N  N  131.194  120.187  87.652  -11.085  -1.984   0.367  C37  UK1   28  
UK1  C38  C29  C  0  1  N  N  N  131.492  118.644  87.872   -9.950  -0.957   0.354  C38  UK1   29  
UK1  C39  C30  C  0  1  N  N  N  129.769  120.546  88.113  -12.431  -1.257   0.407  C39  UK1   30  
UK1  C40  C31  C  0  1  N  N  N  132.260  120.994  88.481  -11.008  -2.847  -0.894  C40  UK1   31  
UK1  C41  C32  C  0  1  N  N  N  129.367  110.436  86.761    3.503   0.175  -1.608  C41  UK1   32  
UK1  C42  C33  C  0  1  N  N  N  128.173  111.071  86.377    4.598   0.923  -1.520  C42  UK1   33  
UK1  C44  C34  C  0  1  N  N  N  128.721  109.584  84.766    4.325  -0.086   0.431  C44  UK1   34  
UK1  C46  C35  C  0  1  Y  N  N  126.424  110.845  84.124    6.278   1.386   0.256  C46  UK1   35  
UK1  C47  C36  C  0  1  Y  N  N  126.402  111.435  82.876    7.506   0.767   0.115  C47  UK1   36  
UK1  C48  C37  C  0  1  Y  N  N  125.168  111.670  82.005    8.655   1.396   0.612  C48  UK1   37  
UK1  C49  C38  C  0  1  Y  N  N  123.930  111.219  82.510    8.545   2.648   1.247  C49  UK1   38  
UK1  C50  C39  C  0  1  Y  N  N  123.883  110.547  83.848    7.295   3.249   1.374  C50  UK1   39  
UK1  C51  C40  C  0  1  Y  N  N  125.034  110.362  84.597    6.183   2.626   0.886  C51  UK1   40  
UK1  C52  C41  C  0  1  Y  N  N  124.860  112.281  80.670   10.071   1.044   0.638  C52  UK1   41  
UK1  C56  C42  C  0  1  N  N  N  121.406  111.263  81.593   10.172   4.250   2.318  C56  UK1   42  
UK1  C57  C43  C  0  1  N  N  N  135.995  112.377  89.492   -3.032   3.609   1.064  C57  UK1   43  
UK1  C58  C44  C  0  1  N  N  N  136.089  110.982  89.815   -2.893   5.133   1.019  C58  UK1   44  
UK1  C59  C45  C  0  1  N  N  N  137.300  110.129  89.834   -1.761   5.569   1.951  C59  UK1   45  
UK1  C60  C46  C  0  1  N  N  N  134.300  110.201  88.655   -3.634   3.517  -1.340  C60  UK1   46  
UK1  C63  C47  C  0  1  N  N  N  132.376  109.039  89.056   -3.225   4.562  -3.188  C63  UK1   47  
UK1  F10  F1   F  0  1  N  N  N  125.716  104.713  88.088    6.660  -5.748  -1.690  F10  UK1   48  
UK1  F55  F2   F  0  1  N  N  N  127.557  111.892  82.331    7.597  -0.435  -0.495  F55  UK1   49  
UK1  N07  N1   N  0  1  Y  N  N  130.817  107.149  86.105    2.330  -2.701  -0.125  N07  UK1   50  
UK1  N11  N2   N  0  1  Y  N  N  132.091  106.493  85.929    1.078  -3.190   0.276  N11  UK1   51  
UK1  N15  N3   N  0  1  N  N  N  129.778  109.459  85.731    3.323  -0.463  -0.388  N15  UK1   52  
UK1  N18  N4   N  0  1  N  N  N  134.632  109.824  84.734   -0.964   0.235   0.799  N18  UK1   53  
UK1  N24  N5   N  0  1  Y  N  N  134.821  112.520  87.339   -4.280   1.715   0.150  N24  UK1   54  
UK1  N33  N6   N  0  1  N  N  N  132.278  118.007  86.759   -8.659  -1.660   0.393  N33  UK1   55  
UK1  N43  N7   N  0  1  N  N  N  127.718  110.542  85.064    5.121   0.766  -0.244  N43  UK1   56  
UK1  N53  N8   N  0  1  Y  N  N  123.504  112.183  80.424   10.710   2.010   1.234  N53  UK1   57  
UK1  N54  N9   N  0  1  Y  N  N  122.911  111.545  81.521    9.814   3.011   1.622  N54  UK1   58  
UK1  N61  N10  N  0  1  N  N  N  134.560  108.890  88.721   -3.031   2.735  -2.170  N61  UK1   59  
UK1  N64  N11  N  0  1  N  N  N  132.886  110.331  88.850   -3.789   4.737  -1.968  N64  UK1   60  
UK1  O22  O1   O  0  1  N  N  N  136.685  110.745  85.301   -1.420   2.058  -0.386  O22  UK1   61  
UK1  O36  O2   O  0  1  N  N  N  131.362  120.515  86.289  -10.956  -2.815   1.524  O36  UK1   62  
UK1  O45  O3   O  0  1  N  N  N  128.701  108.909  83.743    4.483  -0.452   1.582  O45  UK1   63  
UK1  O62  O4   O  0  1  N  N  N  133.426  108.198  88.970   -2.787   3.294  -3.215  O62  UK1   64  
UK1  O65  O5   O  0  1  N  N  N  131.213  108.723  89.271   -3.137   5.386  -4.077  O65  UK1   65  
UK1  H1   H1   H  0  1  N  N  N  130.238  105.547  88.506    3.161  -4.934   1.024  H1   UK1   66  
UK1  H2   H2   H  0  1  N  N  N  128.159  107.162  85.057    3.943  -2.188  -2.158  H2   UK1   67  
UK1  H3   H3   H  0  1  N  N  N  127.886  104.889  90.673    4.672  -7.493   0.109  H3   UK1   68  
UK1  H4   H4   H  0  1  N  N  N  127.316  103.437  89.784    6.272  -6.808   0.484  H4   UK1   69  
UK1  H5   H5   H  0  1  N  N  N  129.076  103.744  89.968    4.903  -6.529   1.587  H5   UK1   70  
UK1  H6   H6   H  0  1  N  N  N  125.428  105.423  84.792    6.918  -2.781  -2.854  H6   UK1   71  
UK1  H7   H7   H  0  1  N  N  N  124.649  106.245  86.186    6.526  -4.313  -3.672  H7   UK1   72  
UK1  H8   H8   H  0  1  N  N  N  125.589  107.201  84.990    5.481  -2.890  -3.899  H8   UK1   73  
UK1  H9   H9   H  0  1  N  N  N  135.086  107.159  85.957   -1.781  -2.385   0.205  H9   UK1   74  
UK1  H10  H10  H  0  1  N  N  N  134.605  106.341  84.432   -1.240  -2.986   1.793  H10  UK1   75  
UK1  H11  H11  H  0  1  N  N  N  136.173  108.479  84.188   -2.527  -0.751   1.799  H11  UK1   76  
UK1  H12  H12  H  0  1  N  N  N  134.716  108.434  83.139   -0.964  -0.762   2.649  H12  UK1   77  
UK1  H13  H13  H  0  1  N  N  N  132.790  110.767  85.307    0.686   1.021  -0.261  H13  UK1   78  
UK1  H14  H14  H  0  1  N  N  N  133.107  110.980  82.825    2.204   1.064   1.717  H14  UK1   79  
UK1  H15  H15  H  0  1  N  N  N  132.801  109.218  82.663    0.715   1.992   2.020  H15  UK1   80  
UK1  H16  H16  H  0  1  N  N  N  131.507  110.301  83.278    0.907   0.365   2.716  H16  UK1   81  
UK1  H17  H17  H  0  1  N  N  N  134.256  113.338  84.120   -3.283  -1.399   0.369  H17  UK1   82  
UK1  H18  H18  H  0  1  N  N  N  136.161  111.029  87.851   -5.032   3.669   0.265  H18  UK1   83  
UK1  H19  H19  H  0  1  N  N  N  134.030  114.486  89.606   -7.021   2.572   0.095  H19  UK1   84  
UK1  H20  H20  H  0  1  N  N  N  133.018  116.660  89.261   -8.868   0.966   0.210  H20  UK1   85  
UK1  H21  H21  H  0  1  N  N  N  133.058  116.070  84.955   -6.100  -2.282   0.432  H21  UK1   86  
UK1  H22  H22  H  0  1  N  N  N  130.515  117.448  85.664   -8.627  -1.879   2.484  H22  UK1   87  
UK1  H23  H23  H  0  1  N  N  N  131.908  117.939  84.642   -7.610  -3.035   1.589  H23  UK1   88  
UK1  H24  H24  H  0  1  N  N  N  130.860  119.961  84.381   -9.616  -4.175   0.732  H24  UK1   89  
UK1  H25  H25  H  0  1  N  N  N  129.655  119.574  85.655   -9.677  -4.105   2.510  H25  UK1   90  
UK1  H26  H26  H  0  1  N  N  N  132.062  118.532  88.806  -10.011  -0.359  -0.555  H26  UK1   91  
UK1  H27  H27  H  0  1  N  N  N  130.531  118.116  87.963  -10.037  -0.307   1.225  H27  UK1   92  
UK1  H28  H28  H  0  1  N  N  N  129.590  121.619  87.950  -12.527  -0.621  -0.473  H28  UK1   93  
UK1  H29  H29  H  0  1  N  N  N  129.039  119.960  87.536  -13.239  -1.989   0.417  H29  UK1   94  
UK1  H30  H30  H  0  1  N  N  N  129.661  120.315  89.183  -12.486  -0.644   1.307  H30  UK1   95  
UK1  H31  H31  H  0  1  N  N  N  132.085  122.072  88.353  -10.050  -3.366  -0.921  H31  UK1   96  
UK1  H32  H32  H  0  1  N  N  N  132.171  120.732  89.546  -11.816  -3.578  -0.884  H32  UK1   97  
UK1  H33  H33  H  0  1  N  N  N  133.269  120.742  88.124  -11.103  -2.212  -1.775  H33  UK1   98  
UK1  H34  H34  H  0  1  N  N  N  129.906  110.633  87.676    2.864   0.083  -2.474  H34  UK1   99  
UK1  H35  H35  H  0  1  N  N  N  127.662  111.830  86.950    5.009   1.543  -2.303  H35  UK1  100  
UK1  H36  H36  H  0  1  N  N  N  122.936  110.201  84.235    7.206   4.209   1.860  H36  UK1  101  
UK1  H37  H37  H  0  1  N  N  N  124.957  109.860  85.550    5.218   3.100   0.989  H37  UK1  102  
UK1  H38  H38  H  0  1  N  N  N  125.585  112.728  80.005   10.510   0.144   0.235  H38  UK1  103  
UK1  H39  H39  H  0  1  N  N  N  120.919  111.634  80.679   10.128   4.087   3.395  H39  UK1  104  
UK1  H40  H40  H  0  1  N  N  N  121.240  110.179  81.683   11.183   4.545   2.037  H40  UK1  105  
UK1  H41  H41  H  0  1  N  N  N  120.979  111.773  82.469    9.473   5.038   2.040  H41  UK1  106  
UK1  H42  H42  H  0  1  N  N  N  136.921  112.917  89.245   -3.334   3.301   2.065  H42  UK1  107  
UK1  H43  H43  H  0  1  N  N  N  135.354  113.014  90.119   -2.075   3.150   0.815  H43  UK1  108  
UK1  H44  H44  H  0  1  N  N  N  135.678  110.904  90.832   -2.667   5.447   0.000  H44  UK1  109  
UK1  H45  H45  H  0  1  N  N  N  135.410  110.486  89.106   -3.828   5.592   1.342  H45  UK1  110  
UK1  H46  H46  H  0  1  N  N  N  137.023  109.105  90.125   -1.944   5.179   2.952  H46  UK1  111  
UK1  H47  H47  H  0  1  N  N  N  137.755  110.116  88.832   -0.813   5.182   1.577  H47  UK1  112  
UK1  H48  H48  H  0  1  N  N  N  138.022  110.533  90.559   -1.720   6.658   1.987  H48  UK1  113  
UK1  H49  H49  H  0  1  N  N  N  132.361  111.182  88.841   -4.208   5.538  -1.615  H49  UK1  114  
#   #
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
UK1  C01  C02  DOUB  Y  N    1  
UK1  C01  C06  SING  Y  N    2  
UK1  C01  C08  SING  N  N    3  
UK1  C02  C03  SING  Y  N    4  
UK1  C03  C04  DOUB  Y  N    5  
UK1  C04  C05  SING  Y  N    6  
UK1  C05  C06  DOUB  Y  N    7  
UK1  C05  C09  SING  N  N    8  
UK1  C06  F10  SING  N  N    9  
UK1  C12  C13  SING  Y  N   10  
UK1  C12  C16  SING  N  N   11  
UK1  C12  N11  DOUB  Y  N   12  
UK1  C13  C14  DOUB  Y  N   13  
UK1  C13  C19  SING  N  N   14  
UK1  C14  N07  SING  Y  N   15  
UK1  C14  N15  SING  N  N   16  
UK1  C16  C17  SING  N  N   17  
UK1  C17  N18  SING  N  N   18  
UK1  C19  C20  SING  N  N   19  
UK1  C19  N18  SING  N  N   20  
UK1  C21  C23  SING  N  N   21  
UK1  C21  N18  SING  N  N   22  
UK1  C21  O22  DOUB  N  N   23  
UK1  C23  C27  DOUB  Y  N   24  
UK1  C23  N24  SING  Y  N   25  
UK1  C25  C26  DOUB  Y  N   26  
UK1  C25  C29  SING  Y  N   27  
UK1  C25  N24  SING  Y  N   28  
UK1  C26  C27  SING  Y  N   29  
UK1  C26  C32  SING  Y  N   30  
UK1  C28  C57  SING  N  N   31  
UK1  C28  C60  SING  N  N   32  
UK1  C28  N24  SING  N  N   33  
UK1  C29  C30  DOUB  Y  N   34  
UK1  C30  C31  SING  Y  N   35  
UK1  C31  C32  DOUB  Y  N   36  
UK1  C31  N33  SING  N  N   37  
UK1  C34  C35  SING  N  N   38  
UK1  C34  N33  SING  N  N   39  
UK1  C35  O36  SING  N  N   40  
UK1  C37  C38  SING  N  N   41  
UK1  C37  C39  SING  N  N   42  
UK1  C37  C40  SING  N  N   43  
UK1  C37  O36  SING  N  N   44  
UK1  C38  N33  SING  N  N   45  
UK1  C41  C42  DOUB  N  N   46  
UK1  C41  N15  SING  N  N   47  
UK1  C42  N43  SING  N  N   48  
UK1  C44  N15  SING  N  N   49  
UK1  C44  N43  SING  N  N   50  
UK1  C44  O45  DOUB  N  N   51  
UK1  C46  C47  DOUB  Y  N   52  
UK1  C46  C51  SING  Y  N   53  
UK1  C46  N43  SING  N  N   54  
UK1  C47  C48  SING  Y  N   55  
UK1  C47  F55  SING  N  N   56  
UK1  C48  C49  DOUB  Y  N   57  
UK1  C48  C52  SING  Y  N   58  
UK1  C49  C50  SING  Y  N   59  
UK1  C49  N54  SING  Y  N   60  
UK1  C50  C51  DOUB  Y  N   61  
UK1  C52  N53  DOUB  Y  N   62  
UK1  C56  N54  SING  N  N   63  
UK1  C57  C58  SING  N  N   64  
UK1  C58  C59  SING  N  N   65  
UK1  C60  N61  DOUB  N  N   66  
UK1  C60  N64  SING  N  N   67  
UK1  C63  N64  SING  N  N   68  
UK1  C63  O62  SING  N  N   69  
UK1  C63  O65  DOUB  N  N   70  
UK1  N07  N11  SING  Y  N   71  
UK1  N53  N54  SING  Y  N   72  
UK1  N61  O62  SING  N  N   73  
UK1  N07  C03  SING  N  N   74  
UK1  C02  H1   SING  N  N   75  
UK1  C04  H2   SING  N  N   76  
UK1  C08  H3   SING  N  N   77  
UK1  C08  H4   SING  N  N   78  
UK1  C08  H5   SING  N  N   79  
UK1  C09  H6   SING  N  N   80  
UK1  C09  H7   SING  N  N   81  
UK1  C09  H8   SING  N  N   82  
UK1  C16  H9   SING  N  N   83  
UK1  C16  H10  SING  N  N   84  
UK1  C17  H11  SING  N  N   85  
UK1  C17  H12  SING  N  N   86  
UK1  C19  H13  SING  N  N   87  
UK1  C20  H14  SING  N  N   88  
UK1  C20  H15  SING  N  N   89  
UK1  C20  H16  SING  N  N   90  
UK1  C27  H17  SING  N  N   91  
UK1  C28  H18  SING  N  N   92  
UK1  C29  H19  SING  N  N   93  
UK1  C30  H20  SING  N  N   94  
UK1  C32  H21  SING  N  N   95  
UK1  C34  H22  SING  N  N   96  
UK1  C34  H23  SING  N  N   97  
UK1  C35  H24  SING  N  N   98  
UK1  C35  H25  SING  N  N   99  
UK1  C38  H26  SING  N  N  100  
UK1  C38  H27  SING  N  N  101  
UK1  C39  H28  SING  N  N  102  
UK1  C39  H29  SING  N  N  103  
UK1  C39  H30  SING  N  N  104  
UK1  C40  H31  SING  N  N  105  
UK1  C40  H32  SING  N  N  106  
UK1  C40  H33  SING  N  N  107  
UK1  C41  H34  SING  N  N  108  
UK1  C42  H35  SING  N  N  109  
UK1  C50  H36  SING  N  N  110  
UK1  C51  H37  SING  N  N  111  
UK1  C52  H38  SING  N  N  112  
UK1  C56  H39  SING  N  N  113  
UK1  C56  H40  SING  N  N  114  
UK1  C56  H41  SING  N  N  115  
UK1  C57  H42  SING  N  N  116  
UK1  C57  H43  SING  N  N  117  
UK1  C58  H44  SING  N  N  118  
UK1  C58  H45  SING  N  N  119  
UK1  C59  H46  SING  N  N  120  
UK1  C59  H47  SING  N  N  121  
UK1  C59  H48  SING  N  N  122  
UK1  N64  H49  SING  N  N  123  
#   #
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
UK1  SMILES            ACDLabs               12.01  "c1(cc(cc(c1F)C)n7c(c2c(CCN(C2C)C(c5cc3c(ccc(c3)N4CCOC(C4)(C)C)n5C(CCC)C6=NOC(N6)=O)=O)n7)N8C=CN(C8=O)c9c(c%10c(cc9)n(C)nc%10)F)C"  
UK1  InChI             InChI                 1.03   "InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1"  
UK1  InChIKey          InChI                 1.03   WUVYFHGOFAAJMK-AIJWEMPKSA-N  
UK1  SMILES_CANONICAL  CACTVS                3.385  "CCC[C@H](n1c2ccc(cc2cc1C(=O)N3CCc4nn(c5cc(C)c(F)c(C)c5)c(N6C=CN(C6=O)c7ccc8n(C)ncc8c7F)c4[C@@H]3C)N9CCOC(C)(C)C9)C%10=NOC(=O)N%10"  
UK1  SMILES            CACTVS                3.385  "CCC[CH](n1c2ccc(cc2cc1C(=O)N3CCc4nn(c5cc(C)c(F)c(C)c5)c(N6C=CN(C6=O)c7ccc8n(C)ncc8c7F)c4[CH]3C)N9CCOC(C)(C)C9)C%10=NOC(=O)N%10"  
UK1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC[C@@H](C1=NOC(=O)N1)n2c3ccc(cc3cc2C(=O)N4CCc5c(c(n(n5)c6cc(c(c(c6)C)F)C)N7C=CN(C7=O)c8ccc9c(c8F)cnn9C)[C@@H]4C)N1CCOC(C1)(C)C"  
UK1  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCC(C1=NOC(=O)N1)n2c3ccc(cc3cc2C(=O)N4CCc5c(c(n(n5)c6cc(c(c(c6)C)F)C)N7C=CN(C7=O)c8ccc9c(c8F)cnn9C)C4C)N1CCOC(C1)(C)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
UK1  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one"  
UK1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[(1~{S})-1-[5-(2,2-dimethylmorpholin-4-yl)-2-[[(4~{S})-2-(4-fluoranyl-3,5-dimethyl-phenyl)-3-[3-(4-fluoranyl-1-methyl-indazol-5-yl)-2-oxidanylidene-imidazol-1-yl]-4-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]indol-1-yl]butyl]-4~{H}-1,2,4-oxadiazol-5-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UK1  "Create component"  2020-05-19  RCSB  
UK1  "Initial release"   2020-09-09  RCSB  
##
