data_ZJJ
#

_chem_comp.id                                   ZJJ
_chem_comp.name                                 "3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C37 H46 F2 N6 O9 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-30
_chem_comp.pdbx_modified_date                   2022-03-11
_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                       788.858
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZJJ
_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       7MMK
_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
ZJJ  C10   C1   C  0  1  N  N  N  -15.700  20.560  -15.541  -0.613   1.907  -0.537  C10   ZJJ    1  
ZJJ  C17   C2   C  0  1  N  N  N  -19.593  17.317  -13.603   5.138   3.148   0.656  C17   ZJJ    2  
ZJJ  C21   C3   C  0  1  Y  N  N  -13.541  15.931  -15.610   2.811  -2.450  -1.928  C21   ZJJ    3  
ZJJ  C24   C4   C  0  1  Y  N  N  -12.162  13.429  -14.968   5.009  -3.711  -1.015  C24   ZJJ    4  
ZJJ  C26   C5   C  0  1  Y  N  N  -13.798  15.208  -14.265   3.834  -2.866  -2.793  C26   ZJJ    5  
ZJJ  C28   C6   C  0  1  Y  N  N  -10.208  12.271  -17.010   5.212  -4.178   1.715  C28   ZJJ    6  
ZJJ  C01   C7   C  0  1  N  N  S  -13.093  19.553  -15.731  -1.189   0.016  -2.066  C01   ZJJ    7  
ZJJ  C02   C8   C  0  1  N  N  N  -12.560  18.619  -16.839  -0.663  -1.421  -2.170  C02   ZJJ    8  
ZJJ  C03   C9   C  0  1  N  N  R  -13.555  17.818  -17.007   0.718  -1.415  -1.495  C03   ZJJ    9  
ZJJ  C04   C10  C  0  1  N  N  N  -14.826  18.885  -17.272   0.962   0.030  -1.038  C04   ZJJ   10  
ZJJ  C06   C11  C  0  1  N  N  N  -12.837  20.914  -15.580  -2.585   0.017  -1.499  C06   ZJJ   11  
ZJJ  C09   C12  C  0  1  N  N  R  -12.093  22.821  -14.178  -4.919   0.528  -1.581  C09   ZJJ   12  
ZJJ  C11   C13  C  0  1  N  N  S  -17.106  20.575  -16.151   0.362   2.550   0.413  C11   ZJJ   13  
ZJJ  C14   C14  C  0  1  N  N  N  -18.338  18.846  -14.825   2.784   2.815   0.441  C14   ZJJ   14  
ZJJ  C18   C15  C  0  1  N  N  N  -17.421  22.000  -16.637  -0.197   3.895   0.885  C18   ZJJ   15  
ZJJ  C19   C16  C  0  1  N  N  N  -16.390  22.456  -17.723  -1.659   3.727   1.303  C19   ZJJ   16  
ZJJ  C23   C17  C  0  1  Y  N  N  -11.924  14.147  -16.281   3.977  -3.293  -0.137  C23   ZJJ   17  
ZJJ  C27   C18  C  0  1  Y  N  N  -10.940  13.583  -17.327   4.102  -3.540   1.239  C27   ZJJ   18  
ZJJ  C29   C19  C  0  1  Y  N  N  -10.441  11.534  -15.680   6.229  -4.590   0.847  C29   ZJJ   19  
ZJJ  C30   C20  C  0  1  Y  N  N  -11.418  12.104  -14.647   6.138  -4.366  -0.491  C30   ZJJ   20  
ZJJ  C32   C21  C  0  1  N  N  N   -9.355  12.420  -19.197   6.514  -5.087   3.484  C32   ZJJ   21  
ZJJ  C33   C22  C  0  1  N  N  N  -14.776  15.780  -13.225   3.711  -2.606  -4.273  C33   ZJJ   22  
ZJJ  C34   C23  C  0  1  N  N  N  -10.877  23.499  -14.807  -5.028  -0.281  -0.318  C34   ZJJ   23  
ZJJ  C40   C24  C  0  1  N  N  N   -8.156  22.329  -17.647  -6.635  -2.305   1.627  C40   ZJJ   24  
ZJJ  C41   C25  C  0  1  N  N  N   -7.030  21.409  -17.175  -7.022  -3.014   2.926  C41   ZJJ   25  
ZJJ  C42   C26  C  0  1  N  N  N   -6.725  22.572  -18.128  -7.544  -3.535   1.585  C42   ZJJ   26  
ZJJ  C43   C27  C  0  1  N  N  N   -9.162  21.726  -18.658  -7.274  -0.943   1.347  C43   ZJJ   27  
ZJJ  C44   C28  C  0  1  N  N  S  -13.222  23.778  -13.859  -5.590   1.902  -1.617  C44   ZJJ   28  
ZJJ  C45   C29  C  0  1  N  N  N  -13.483  25.272  -14.252  -6.312   2.348  -0.372  C45   ZJJ   29  
ZJJ  C46   C30  C  0  1  N  N  N  -14.437  25.650  -15.163  -5.753   3.243   0.409  C46   ZJJ   30  
ZJJ  C47   C31  C  0  1  N  N  N  -15.404  24.632  -15.840  -4.409   3.806   0.043  C47   ZJJ   31  
ZJJ  C48   C32  C  0  1  N  N  N  -15.543  24.860  -17.365  -3.932   4.751   1.147  C48   ZJJ   32  
ZJJ  C49   C33  C  0  1  N  N  N  -12.174  23.527  -12.821  -6.179   0.739  -2.418  C49   ZJJ   33  
ZJJ  C50   C34  C  0  1  N  N  N  -16.659  23.970  -18.014  -2.432   5.009   0.984  C50   ZJJ   34  
ZJJ  C51   C35  C  0  1  N  N  N  -18.473  16.721  -12.805   6.423   2.766  -0.097  C51   ZJJ   35  
ZJJ  C52   C36  C  0  1  N  N  N  -19.384  16.709  -11.595   7.121   3.892   0.683  C52   ZJJ   36  
ZJJ  C53   C37  C  0  1  N  N  N  -20.521  17.280  -12.411   5.739   4.555   0.809  C53   ZJJ   37  
ZJJ  F54   F1   F  0  1  N  N  N  -18.939  17.593  -10.652   8.029   4.627  -0.087  F54   ZJJ   38  
ZJJ  F55   F2   F  0  1  N  N  N  -19.662  15.452  -11.133   7.658   3.477   1.906  F55   ZJJ   39  
ZJJ  N05   N1   N  0  1  N  N  N  -14.657  19.655  -16.145  -0.305   0.754  -1.161  N05   ZJJ   40  
ZJJ  N08   N2   N  0  1  N  N  N  -12.202  21.370  -14.326  -3.627   0.414  -2.296  N08   ZJJ   41  
ZJJ  N13   N3   N  0  1  N  N  N  -18.061  20.243  -15.137   1.640   2.765  -0.270  N13   ZJJ   42  
ZJJ  N22   N4   N  0  1  Y  N  N  -12.619  15.401  -16.594   2.901  -2.669  -0.631  N22   ZJJ   43  
ZJJ  N25   N5   N  0  1  Y  N  N  -13.100  13.968  -13.969   4.897  -3.479  -2.328  N25   ZJJ   44  
ZJJ  N35   N6   N  0  1  N  N  N  -10.103  22.719  -15.732  -4.869  -1.619  -0.359  N35   ZJJ   45  
ZJJ  O07   O1   O  0  1  N  N  N  -13.214  21.707  -16.392  -2.783  -0.330  -0.354  O07   ZJJ   46  
ZJJ  O12   O2   O  0  1  N  N  N  -15.452  21.242  -14.594  -1.689   2.430  -0.739  O12   ZJJ   47  
ZJJ  O15   O3   O  0  1  N  N  N  -19.373  18.605  -13.894   3.945   3.112  -0.172  O15   ZJJ   48  
ZJJ  O16   O4   O  0  1  N  N  N  -17.735  17.958  -15.339   2.767   2.591   1.636  O16   ZJJ   49  
ZJJ  O20   O5   O  0  1  N  N  N  -14.195  17.141  -15.899   1.724  -1.813  -2.428  O20   ZJJ   50  
ZJJ  O31   O6   O  0  1  N  N  N   -9.312  11.750  -17.955   5.330  -4.416   3.047  O31   ZJJ   51  
ZJJ  O36   O7   O  0  1  N  N  N  -10.541  24.616  -14.532  -5.260   0.270   0.737  O36   ZJJ   52  
ZJJ  O38   O8   O  0  1  N  N  N   -7.761  23.905  -15.417  -4.022  -1.843   1.912  O38   ZJJ   53  
ZJJ  O39   O9   O  0  1  N  N  N   -9.180  24.759  -17.056  -4.700  -3.841   0.619  O39   ZJJ   54  
ZJJ  S37   S1   S  0  1  N  N  N   -8.771  23.509  -16.410  -4.930  -2.503   1.040  S37   ZJJ   55  
ZJJ  H171  H1   H  0  0  N  N  N  -19.927  16.677  -14.433   5.013   2.621   1.602  H171  ZJJ   56  
ZJJ  H011  H2   H  0  0  N  N  N  -13.031  19.030  -14.765  -1.187   0.488  -3.048  H011  ZJJ   57  
ZJJ  H022  H3   H  0  0  N  N  N  -11.661  18.078  -16.509  -1.333  -2.105  -1.649  H022  ZJJ   58  
ZJJ  H021  H4   H  0  0  N  N  N  -12.335  19.177  -17.760  -0.569  -1.712  -3.216  H021  ZJJ   59  
ZJJ  H031  H5   H  0  0  N  N  N  -13.465  17.160  -17.884   0.718  -2.085  -0.635  H031  ZJJ   60  
ZJJ  H041  H6   H  0  0  N  N  N  -14.699  19.465  -18.198   1.294   0.038  -0.000  H041  ZJJ   61  
ZJJ  H042  H7   H  0  0  N  N  N  -15.802  18.377  -17.289   1.717   0.495  -1.673  H042  ZJJ   62  
ZJJ  H111  H8   H  0  0  N  N  N  -17.156  19.872  -16.996   0.515   1.898   1.273  H111  ZJJ   63  
ZJJ  H182  H9   H  0  0  N  N  N  -17.375  22.691  -15.783   0.385   4.251   1.735  H182  ZJJ   64  
ZJJ  H181  H10  H  0  0  N  N  N  -18.432  22.019  -17.069  -0.133   4.619   0.073  H181  ZJJ   65  
ZJJ  H191  H11  H  0  0  N  N  N  -16.525  21.866  -18.642  -2.099   2.892   0.757  H191  ZJJ   66  
ZJJ  H192  H12  H  0  0  N  N  N  -15.365  22.321  -17.349  -1.710   3.528   2.373  H192  ZJJ   67  
ZJJ  H271  H13  H  0  0  N  N  N  -10.770  14.099  -18.260   3.323  -3.227   1.919  H271  ZJJ   68  
ZJJ  H291  H14  H  0  0  N  N  N   -9.915  10.613  -15.474   7.098  -5.093   1.245  H291  ZJJ   69  
ZJJ  H301  H15  H  0  0  N  N  N  -11.587  11.593  -13.711   6.931  -4.690  -1.150  H301  ZJJ   70  
ZJJ  H321  H16  H  0  0  N  N  N   -8.631  11.962  -19.887   6.481  -5.214   4.566  H321  ZJJ   71  
ZJJ  H323  H17  H  0  0  N  N  N  -10.367  12.340  -19.622   6.575  -6.065   3.006  H323  ZJJ   72  
ZJJ  H322  H18  H  0  0  N  N  N   -9.101  13.480  -19.050   7.388  -4.495   3.214  H322  ZJJ   73  
ZJJ  H333  H19  H  0  0  N  N  N  -14.806  15.119  -12.346   4.152  -1.637  -4.509  H333  ZJJ   74  
ZJJ  H332  H20  H  0  0  N  N  N  -14.441  16.782  -12.919   4.234  -3.387  -4.824  H332  ZJJ   75  
ZJJ  H331  H21  H  0  0  N  N  N  -15.781  15.849  -13.666   2.658  -2.605  -4.555  H331  ZJJ   76  
ZJJ  H412  H22  H  0  0  N  N  N   -6.978  20.372  -17.538  -6.252  -3.600   3.428  H412  ZJJ   77  
ZJJ  H411  H23  H  0  0  N  N  N   -6.688  21.449  -16.130  -7.732  -2.511   3.582  H411  ZJJ   78  
ZJJ  H422  H24  H  0  0  N  N  N   -6.454  22.369  -19.175  -8.598  -3.375   1.359  H422  ZJJ   79  
ZJJ  H421  H25  H  0  0  N  N  N   -6.164  23.447  -17.767  -7.117  -4.463   1.206  H421  ZJJ   80  
ZJJ  H431  H26  H  0  0  N  N  N  -10.143  21.609  -18.174  -7.011  -0.248   2.145  H431  ZJJ   81  
ZJJ  H433  H27  H  0  0  N  N  N   -9.258  22.397  -19.524  -6.910  -0.559   0.395  H433  ZJJ   82  
ZJJ  H432  H28  H  0  0  N  N  N   -8.799  20.743  -18.994  -8.358  -1.053   1.304  H432  ZJJ   83  
ZJJ  H441  H29  H  0  0  N  N  N  -14.163  23.251  -13.641  -5.087   2.692  -2.178  H441  ZJJ   84  
ZJJ  H451  H30  H  0  0  N  N  N  -12.884  26.040  -13.784  -7.277   1.937  -0.123  H451  ZJJ   85  
ZJJ  H461  H31  H  0  0  N  N  N  -14.521  26.695  -15.421  -6.258   3.572   1.303  H461  ZJJ   86  
ZJJ  H472  H32  H  0  0  N  N  N  -16.397  24.730  -15.378  -3.694   2.990  -0.070  H472  ZJJ   87  
ZJJ  H471  H33  H  0  0  N  N  N  -15.019  23.616  -15.670  -4.488   4.351  -0.898  H471  ZJJ   88  
ZJJ  H482  H34  H  0  0  N  N  N  -14.582  24.623  -17.845  -4.473   5.694   1.076  H482  ZJJ   89  
ZJJ  H481  H35  H  0  0  N  N  N  -15.790  25.917  -17.541  -4.119   4.296   2.120  H481  ZJJ   90  
ZJJ  H491  H36  H  0  0  N  N  N  -12.422  22.953  -11.916  -6.064   0.767  -3.502  H491  ZJJ   91  
ZJJ  H492  H37  H  0  0  N  N  N  -11.451  24.316  -12.567  -7.105   0.295  -2.055  H492  ZJJ   92  
ZJJ  H502  H38  H  0  0  N  N  N  -16.666  24.134  -19.102  -2.123   5.800   1.667  H502  ZJJ   93  
ZJJ  H501  H39  H  0  0  N  N  N  -17.636  24.251  -17.594  -2.225   5.313  -0.043  H501  ZJJ   94  
ZJJ  H511  H40  H  0  0  N  N  N  -18.155  15.724  -13.144   6.793   1.770   0.148  H511  ZJJ   95  
ZJJ  H512  H41  H  0  0  N  N  N  -17.592  17.372  -12.703   6.369   2.947  -1.171  H512  ZJJ   96  
ZJJ  H532  H42  H  0  0  N  N  N  -20.871  18.268  -12.076   5.499   5.225  -0.017  H532  ZJJ   97  
ZJJ  H531  H43  H  0  0  N  N  N  -21.382  16.606  -12.526   5.558   5.004   1.786  H531  ZJJ   98  
ZJJ  H081  H44  H  0  0  N  N  N  -11.871  20.733  -13.630  -3.527   0.604  -3.242  H081  ZJJ   99  
ZJJ  H131  H45  H  0  0  N  N  N  -18.538  20.970  -14.643   1.663   2.872  -1.234  H131  ZJJ  100  
ZJJ  H351  H46  H  0  0  N  N  N  -10.336  21.773  -15.959  -4.718  -2.064  -1.208  H351  ZJJ  101  
#   #
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
ZJJ  C32  O31   SING  N  N    1  
ZJJ  C43  C40   SING  N  N    2  
ZJJ  C42  C40   SING  N  N    3  
ZJJ  C42  C41   SING  N  N    4  
ZJJ  C50  C19   SING  N  N    5  
ZJJ  C50  C48   SING  N  N    6  
ZJJ  O31  C28   SING  N  N    7  
ZJJ  C19  C18   SING  N  N    8  
ZJJ  C40  C41   SING  N  N    9  
ZJJ  C40  S37   SING  N  N   10  
ZJJ  C48  C47   SING  N  N   11  
ZJJ  C27  C28   DOUB  Y  N   12  
ZJJ  C27  C23   SING  Y  N   13  
ZJJ  C04  C03   SING  N  N   14  
ZJJ  C04  N05   SING  N  N   15  
ZJJ  O39  S37   DOUB  N  N   16  
ZJJ  C28  C29   SING  Y  N   17  
ZJJ  C03  C02   SING  N  N   18  
ZJJ  C03  O20   SING  N  N   19  
ZJJ  C02  C01   SING  N  N   20  
ZJJ  C18  C11   SING  N  N   21  
ZJJ  N22  C23   DOUB  Y  N   22  
ZJJ  N22  C21   SING  Y  N   23  
ZJJ  S37  N35   SING  N  N   24  
ZJJ  S37  O38   DOUB  N  N   25  
ZJJ  O07  C06   DOUB  N  N   26  
ZJJ  C23  C24   SING  Y  N   27  
ZJJ  C11  C10   SING  N  N   28  
ZJJ  C11  N13   SING  N  N   29  
ZJJ  N05  C01   SING  N  N   30  
ZJJ  N05  C10   SING  N  N   31  
ZJJ  O20  C21   SING  N  N   32  
ZJJ  C47  C46   SING  N  N   33  
ZJJ  N35  C34   SING  N  N   34  
ZJJ  C01  C06   SING  N  N   35  
ZJJ  C29  C30   DOUB  Y  N   36  
ZJJ  C21  C26   DOUB  Y  N   37  
ZJJ  C06  N08   SING  N  N   38  
ZJJ  C10  O12   DOUB  N  N   39  
ZJJ  O16  C14   DOUB  N  N   40  
ZJJ  C46  C45   DOUB  N  Z   41  
ZJJ  N13  C14   SING  N  N   42  
ZJJ  C24  C30   SING  Y  N   43  
ZJJ  C24  N25   DOUB  Y  N   44  
ZJJ  C14  O15   SING  N  N   45  
ZJJ  C34  O36   DOUB  N  N   46  
ZJJ  C34  C09   SING  N  N   47  
ZJJ  N08  C09   SING  N  N   48  
ZJJ  C26  N25   SING  Y  N   49  
ZJJ  C26  C33   SING  N  N   50  
ZJJ  C45  C44   SING  N  N   51  
ZJJ  C09  C44   SING  N  N   52  
ZJJ  C09  C49   SING  N  N   53  
ZJJ  O15  C17   SING  N  N   54  
ZJJ  C44  C49   SING  N  N   55  
ZJJ  C17  C51   SING  N  N   56  
ZJJ  C17  C53   SING  N  N   57  
ZJJ  C51  C52   SING  N  N   58  
ZJJ  C53  C52   SING  N  N   59  
ZJJ  C52  F55   SING  N  N   60  
ZJJ  C52  F54   SING  N  N   61  
ZJJ  C17  H171  SING  N  N   62  
ZJJ  C01  H011  SING  N  N   63  
ZJJ  C02  H022  SING  N  N   64  
ZJJ  C02  H021  SING  N  N   65  
ZJJ  C03  H031  SING  N  N   66  
ZJJ  C04  H041  SING  N  N   67  
ZJJ  C04  H042  SING  N  N   68  
ZJJ  C11  H111  SING  N  N   69  
ZJJ  C18  H182  SING  N  N   70  
ZJJ  C18  H181  SING  N  N   71  
ZJJ  C19  H191  SING  N  N   72  
ZJJ  C19  H192  SING  N  N   73  
ZJJ  C27  H271  SING  N  N   74  
ZJJ  C29  H291  SING  N  N   75  
ZJJ  C30  H301  SING  N  N   76  
ZJJ  C32  H321  SING  N  N   77  
ZJJ  C32  H323  SING  N  N   78  
ZJJ  C32  H322  SING  N  N   79  
ZJJ  C33  H333  SING  N  N   80  
ZJJ  C33  H332  SING  N  N   81  
ZJJ  C33  H331  SING  N  N   82  
ZJJ  C41  H412  SING  N  N   83  
ZJJ  C41  H411  SING  N  N   84  
ZJJ  C42  H422  SING  N  N   85  
ZJJ  C42  H421  SING  N  N   86  
ZJJ  C43  H431  SING  N  N   87  
ZJJ  C43  H433  SING  N  N   88  
ZJJ  C43  H432  SING  N  N   89  
ZJJ  C44  H441  SING  N  N   90  
ZJJ  C45  H451  SING  N  N   91  
ZJJ  C46  H461  SING  N  N   92  
ZJJ  C47  H472  SING  N  N   93  
ZJJ  C47  H471  SING  N  N   94  
ZJJ  C48  H482  SING  N  N   95  
ZJJ  C48  H481  SING  N  N   96  
ZJJ  C49  H491  SING  N  N   97  
ZJJ  C49  H492  SING  N  N   98  
ZJJ  C50  H502  SING  N  N   99  
ZJJ  C50  H501  SING  N  N  100  
ZJJ  C51  H511  SING  N  N  101  
ZJJ  C51  H512  SING  N  N  102  
ZJJ  C53  H532  SING  N  N  103  
ZJJ  C53  H531  SING  N  N  104  
ZJJ  N08  H081  SING  N  N  105  
ZJJ  N13  H131  SING  N  N  106  
ZJJ  N35  H351  SING  N  N  107  
#   #
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
ZJJ  SMILES            ACDLabs               12.01  "CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3CC(F)(F)C3)CCCCCC=CC2C1"  
ZJJ  InChI             InChI                 1.03   "InChI=1S/C37H46F2N6O9S/c1-21-31(41-28-15-23(52-3)11-12-26(28)40-21)53-24-16-29-30(46)43-37(33(48)44-55(50,51)35(2)13-14-35)17-22(37)9-7-5-4-6-8-10-27(32(47)45(29)20-24)42-34(49)54-25-18-36(38,39)19-25/h7,9,11-12,15,22,24-25,27,29H,4-6,8,10,13-14,16-20H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b9-7-/t22-,24-,27+,29+,37-/m1/s1"  
ZJJ  InChIKey          InChI                 1.03   GNPRLAOVQQDDAJ-SKXVKYEHSA-N  
ZJJ  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CC(F)(F)C7)nc2c1"  
ZJJ  SMILES            CACTVS                3.385  "COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CC(F)(F)C7)nc2c1"  
ZJJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC6CC(C6)(F)F)C(=O)NS(=O)(=O)C7(CC7)C"  
ZJJ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6CC(C6)(F)F)C(=O)NS(=O)(=O)C7(CC7)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
ZJJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate"  
ZJJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[3,3-bis(fluoranyl)cyclobutyl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZJJ  "Create component"  2021-04-30  RCSB  
ZJJ  "Initial release"   2022-03-16  RCSB  
##
