data_ZJY
#

_chem_comp.id                                   ZJY
_chem_comp.name                                 "[1-(trifluoromethyl)cyclopropyl]methyl {(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                              "C38 H47 F3 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                   2022-03-04
_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                       820.875
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZJY
_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       7MM6
_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
ZJY  C10   C1   C  0  1  N  N  N  -15.877  -20.558  15.584  -15.877  -20.558  15.584  C10   ZJY    1  
ZJY  C17   C2   C  0  1  N  N  N  -19.647  -17.154  13.732  -19.647  -17.154  13.732  C17   ZJY    2  
ZJY  C21   C3   C  0  1  Y  N  N  -13.648  -15.812  15.686  -13.648  -15.812  15.686  C21   ZJY    3  
ZJY  C24   C4   C  0  1  Y  N  N  -12.238  -13.275  15.076  -12.238  -13.275  15.076  C24   ZJY    4  
ZJY  C26   C5   C  0  1  Y  N  N  -13.936  -15.034  14.380  -13.936  -15.034  14.380  C26   ZJY    5  
ZJY  C28   C6   C  0  1  Y  N  N  -10.177  -12.206  17.105  -10.177  -12.206  17.105  C28   ZJY    6  
ZJY  C01   C7   C  0  1  N  N  S  -13.536  -19.563  15.738  -13.536  -19.563  15.738  C01   ZJY    7  
ZJY  C02   C8   C  0  1  N  N  N  -12.799  -18.506  16.816  -12.799  -18.506  16.816  C02   ZJY    8  
ZJY  C03   C9   C  0  1  N  N  R  -13.802  -17.716  17.117  -13.802  -17.716  17.117  C03   ZJY    9  
ZJY  C04   C10  C  0  1  N  N  N  -14.945  -18.796  17.494  -14.945  -18.796  17.494  C04   ZJY   10  
ZJY  C06   C11  C  0  1  N  N  N  -13.019  -20.958  15.655  -13.019  -20.958  15.655  C06   ZJY   11  
ZJY  C09   C12  C  0  1  N  N  R  -12.175  -22.758  13.907  -12.175  -22.758  13.907  C09   ZJY   12  
ZJY  C11   C13  C  0  1  N  N  S  -17.262  -20.628  16.235  -17.262  -20.628  16.235  C11   ZJY   13  
ZJY  C14   C14  C  0  1  N  N  N  -18.577  -18.824  15.057  -18.577  -18.824  15.057  C14   ZJY   14  
ZJY  C18   C15  C  0  1  N  N  N  -17.531  -22.071  16.702  -17.531  -22.071  16.702  C18   ZJY   15  
ZJY  C19   C16  C  0  1  N  N  N  -16.446  -22.534  17.726  -16.446  -22.534  17.726  C19   ZJY   16  
ZJY  C23   C17  C  0  1  Y  N  N  -11.964  -14.041  16.352  -11.964  -14.041  16.352  C23   ZJY   17  
ZJY  C27   C18  C  0  1  Y  N  N  -10.931  -13.515  17.384  -10.931  -13.515  17.384  C27   ZJY   18  
ZJY  C29   C19  C  0  1  Y  N  N  -10.450  -11.419  15.809  -10.450  -11.419  15.809  C29   ZJY   19  
ZJY  C30   C20  C  0  1  Y  N  N  -11.475  -11.943  14.791  -11.475  -11.943  14.791  C30   ZJY   20  
ZJY  C32   C21  C  0  1  N  N  N   -9.166  -12.463  19.240   -9.166  -12.463  19.240  C32   ZJY   21  
ZJY  C33   C22  C  0  1  N  N  N  -14.964  -15.571  13.372  -14.964  -15.571  13.372  C33   ZJY   22  
ZJY  C34   C23  C  0  1  N  N  N  -10.978  -23.375  14.673  -10.978  -23.375  14.673  C34   ZJY   23  
ZJY  C40   C24  C  0  1  N  N  N   -8.187  -22.270  17.685   -8.187  -22.270  17.685  C40   ZJY   24  
ZJY  C41   C25  C  0  1  N  N  N   -6.766  -22.614  18.145   -6.766  -22.614  18.145  C41   ZJY   25  
ZJY  C42   C26  C  0  1  N  N  N   -7.000  -21.444  17.181   -7.000  -21.444  17.181  C42   ZJY   26  
ZJY  C43   C27  C  0  1  N  N  N   -9.088  -21.586  18.734   -9.088  -21.586  18.734  C43   ZJY   27  
ZJY  C44   C28  C  0  1  N  N  S  -13.297  -23.810  13.905  -13.297  -23.810  13.905  C44   ZJY   28  
ZJY  C45   C29  C  0  1  N  N  N  -13.514  -25.276  14.338  -13.514  -25.276  14.338  C45   ZJY   29  
ZJY  C46   C30  C  0  1  N  N  N  -14.491  -25.669  15.173  -14.491  -25.669  15.173  C46   ZJY   30  
ZJY  C47   C31  C  0  1  N  N  N  -15.511  -24.685  15.801  -15.511  -24.685  15.801  C47   ZJY   31  
ZJY  C48   C32  C  0  1  N  N  N  -15.467  -24.856  17.346  -15.467  -24.856  17.346  C48   ZJY   32  
ZJY  C49   C33  C  0  1  N  N  N  -12.408  -23.617  12.668  -12.408  -23.617  12.668  C49   ZJY   33  
ZJY  C50   C34  C  0  1  N  N  N  -16.635  -24.058  18.000  -16.635  -24.058  18.000  C50   ZJY   34  
ZJY  C51   C35  C  0  1  N  N  N  -20.262  -17.159  12.314  -20.262  -17.159  12.314  C51   ZJY   35  
ZJY  C52   C36  C  0  1  N  N  N  -21.440  -16.213  12.059  -21.440  -16.213  12.059  C52   ZJY   36  
ZJY  C53   C37  C  0  1  N  N  N  -21.687  -17.719  12.225  -21.687  -17.719  12.225  C53   ZJY   37  
ZJY  C54   C38  C  0  1  N  N  N  -19.352  -17.500  11.122  -19.352  -17.500  11.122  C54   ZJY   38  
ZJY  F55   F1   F  0  1  N  N  N  -20.012  -17.307   9.942  -20.012  -17.307   9.942  F55   ZJY   39  
ZJY  F56   F2   F  0  1  N  N  N  -18.971  -18.809  11.231  -18.971  -18.809  11.231  F56   ZJY   40  
ZJY  F57   F3   F  0  1  N  N  N  -18.250  -16.693  11.173  -18.250  -16.693  11.173  F57   ZJY   41  
ZJY  N05   N1   N  0  1  N  N  N  -14.827  -19.706  16.183  -14.827  -19.706  16.183  N05   ZJY   42  
ZJY  N08   N2   N  0  1  N  N  N  -12.639  -21.400  14.302  -12.639  -21.400  14.302  N08   ZJY   43  
ZJY  N13   N3   N  0  1  N  N  N  -18.262  -20.240  15.264  -18.262  -20.240  15.264  N13   ZJY   44  
ZJY  N22   N4   N  0  1  Y  N  N  -12.673  -15.305  16.640  -12.673  -15.305  16.640  N22   ZJY   45  
ZJY  N25   N5   N  0  1  Y  N  N  -13.228  -13.789  14.104  -13.228  -13.789  14.104  N25   ZJY   46  
ZJY  N35   N6   N  0  1  N  N  N  -10.238  -22.620  15.680  -10.238  -22.620  15.680  N35   ZJY   47  
ZJY  O07   O1   O  0  1  N  N  N  -12.956  -21.670  16.603  -12.956  -21.670  16.603  O07   ZJY   48  
ZJY  O12   O2   O  0  1  N  N  N  -15.630  -21.189  14.606  -15.630  -21.189  14.606  O12   ZJY   49  
ZJY  O15   O3   O  0  1  N  N  N  -19.653  -18.491  14.193  -19.653  -18.491  14.193  O15   ZJY   50  
ZJY  O16   O4   O  0  1  N  N  N  -17.950  -17.976  15.607  -17.950  -17.976  15.607  O16   ZJY   51  
ZJY  O20   O5   O  0  1  N  N  N  -14.334  -17.020  15.954  -14.334  -17.020  15.954  O20   ZJY   52  
ZJY  O31   O6   O  0  1  N  N  N   -9.238  -11.728  18.039   -9.238  -11.728  18.039  O31   ZJY   53  
ZJY  O36   O7   O  0  1  N  N  N  -10.627  -24.493  14.445  -10.627  -24.493  14.445  O36   ZJY   54  
ZJY  O38   O8   O  0  1  N  N  N   -7.936  -23.881  15.473   -7.936  -23.881  15.473  O38   ZJY   55  
ZJY  O39   O9   O  0  1  N  N  N   -9.367  -24.650  17.097   -9.367  -24.650  17.097  O39   ZJY   56  
ZJY  S37   S1   S  0  1  N  N  N   -8.926  -23.407  16.450   -8.926  -23.407  16.450  S37   ZJY   57  
ZJY  H172  H1   H  0  0  N  N  N  -18.616  -16.772  13.695  -18.616  -16.772  13.695  H172  ZJY   58  
ZJY  H171  H2   H  0  0  N  N  N  -20.248  -16.521  14.402  -20.248  -16.521  14.402  H171  ZJY   59  
ZJY  H011  H3   H  0  0  N  N  N  -13.502  -19.095  14.743  -13.502  -19.095  14.743  H011  ZJY   60  
ZJY  H022  H4   H  0  0  N  N  N  -12.420  -19.034  17.704  -12.420  -19.034  17.704  H022  ZJY   61  
ZJY  H021  H5   H  0  0  N  N  N  -11.977  -17.952  16.340  -11.977  -17.952  16.340  H021  ZJY   62  
ZJY  H031  H6   H  0  0  N  N  N  -13.625  -17.040  17.967  -13.625  -17.040  17.967  H031  ZJY   63  
ZJY  H041  H7   H  0  0  N  N  N  -15.939  -18.335  17.594  -15.939  -18.334  17.594  H041  ZJY   64  
ZJY  H042  H8   H  0  0  N  N  N  -14.706  -19.353  18.412  -14.706  -19.353  18.412  H042  ZJY   65  
ZJY  H111  H9   H  0  0  N  N  N  -17.289  -19.955  17.105  -17.289  -19.955  17.105  H111  ZJY   66  
ZJY  H181  H10  H  0  0  N  N  N  -18.521  -22.117  17.180  -18.521  -22.117  17.180  H181  ZJY   67  
ZJY  H182  H11  H  0  0  N  N  N  -17.513  -22.741  15.830  -17.513  -22.741  15.830  H182  ZJY   68  
ZJY  H192  H12  H  0  0  N  N  N  -15.444  -22.354  17.310  -15.444  -22.354  17.310  H192  ZJY   69  
ZJY  H191  H13  H  0  0  N  N  N  -16.559  -21.972  18.665  -16.559  -21.972  18.665  H191  ZJY   70  
ZJY  H271  H14  H  0  0  N  N  N  -10.743  -14.066  18.293  -10.743  -14.066  18.294  H271  ZJY   71  
ZJY  H291  H15  H  0  0  N  N  N   -9.920  -10.498  15.616   -9.920  -10.498  15.616  H291  ZJY   72  
ZJY  H301  H16  H  0  0  N  N  N  -11.667  -11.392  13.882  -11.667  -11.392  13.882  H301  ZJY   73  
ZJY  H321  H17  H  0  0  N  N  N   -8.409  -12.014  19.900   -8.409  -12.014  19.900  H321  ZJY   74  
ZJY  H322  H18  H  0  0  N  N  N  -10.146  -12.445  19.740  -10.146  -12.445  19.740  H322  ZJY   75  
ZJY  H323  H19  H  0  0  N  N  N   -8.887  -13.503  19.017   -8.887  -13.503  19.017  H323  ZJY   76  
ZJY  H333  H20  H  0  0  N  N  N  -15.028  -14.887  12.513  -15.028  -14.887  12.513  H333  ZJY   77  
ZJY  H332  H21  H  0  0  N  N  N  -14.651  -16.567  13.025  -14.651  -16.567  13.025  H332  ZJY   78  
ZJY  H331  H22  H  0  0  N  N  N  -15.949  -15.644  13.857  -15.949  -15.644  13.857  H331  ZJY   79  
ZJY  H412  H23  H  0  0  N  N  N   -6.279  -23.533  17.787   -6.279  -23.533  17.787  H412  ZJY   80  
ZJY  H411  H24  H  0  0  N  N  N   -6.461  -22.419  19.184   -6.462  -22.419  19.184  H411  ZJY   81  
ZJY  H421  H25  H  0  0  N  N  N   -6.681  -21.524  16.131   -6.681  -21.524  16.131  H421  ZJY   82  
ZJY  H422  H26  H  0  0  N  N  N   -6.863  -20.409  17.528   -6.863  -20.409  17.528  H422  ZJY   83  
ZJY  H432  H27  H  0  0  N  N  N   -8.474  -20.946  19.384   -8.474  -20.946  19.384  H432  ZJY   84  
ZJY  H431  H28  H  0  0  N  N  N   -9.844  -20.972  18.223   -9.844  -20.972  18.223  H431  ZJY   85  
ZJY  H433  H29  H  0  0  N  N  N   -9.589  -22.353  19.343   -9.589  -22.353  19.343  H433  ZJY   86  
ZJY  H441  H30  H  0  0  N  N  N  -14.269  -23.320  13.748  -14.269  -23.320  13.748  H441  ZJY   87  
ZJY  H451  H31  H  0  0  N  N  N  -12.843  -26.027  13.948  -12.843  -26.028  13.948  H451  ZJY   88  
ZJY  H461  H32  H  0  0  N  N  N  -14.569  -26.718  15.418  -14.569  -26.718  15.418  H461  ZJY   89  
ZJY  H471  H33  H  0  0  N  N  N  -15.244  -23.652  15.533  -15.244  -23.652  15.533  H471  ZJY   90  
ZJY  H472  H34  H  0  0  N  N  N  -16.522  -24.910  15.430  -16.522  -24.910  15.431  H472  ZJY   91  
ZJY  H482  H35  H  0  0  N  N  N  -15.567  -25.922  17.598  -15.567  -25.922  17.598  H482  ZJY   92  
ZJY  H481  H36  H  0  0  N  N  N  -14.507  -24.477  17.728  -14.507  -24.477  17.728  H481  ZJY   93  
ZJY  H491  H37  H  0  0  N  N  N  -11.677  -24.391  12.391  -11.677  -24.391  12.391  H491  ZJY   94  
ZJY  H492  H38  H  0  0  N  N  N  -12.826  -23.164  11.757  -12.826  -23.164  11.757  H492  ZJY   95  
ZJY  H501  H39  H  0  0  N  N  N  -17.591  -24.391  17.571  -17.591  -24.391  17.571  H501  ZJY   96  
ZJY  H502  H40  H  0  0  N  N  N  -16.638  -24.237  19.085  -16.638  -24.237  19.085  H502  ZJY   97  
ZJY  H522  H41  H  0  0  N  N  N  -21.563  -15.741  11.073  -21.563  -15.741  11.073  H522  ZJY   98  
ZJY  H521  H42  H  0  0  N  N  N  -21.763  -15.513  12.844  -21.763  -15.513  12.844  H521  ZJY   99  
ZJY  H532  H43  H  0  0  N  N  N  -22.187  -18.098  13.129  -22.187  -18.098  13.129  H532  ZJY  100  
ZJY  H531  H44  H  0  0  N  N  N  -21.986  -18.326  11.358  -21.986  -18.326  11.358  H531  ZJY  101  
ZJY  H081  H45  H  0  0  N  N  N  -12.699  -20.717  13.574  -12.699  -20.717  13.574  H081  ZJY  102  
ZJY  H131  H46  H  0  0  N  N  N  -18.739  -20.940  14.733  -18.739  -20.940  14.733  H131  ZJY  103  
ZJY  H351  H47  H  0  0  N  N  N  -10.488  -21.680  15.911  -10.488  -21.680  15.911  H351  ZJY  104  
#   #
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
ZJY  F55  C54   SING  N  N    1  
ZJY  C54  F57   SING  N  N    2  
ZJY  C54  F56   SING  N  N    3  
ZJY  C54  C51   SING  N  N    4  
ZJY  C52  C53   SING  N  N    5  
ZJY  C52  C51   SING  N  N    6  
ZJY  C53  C51   SING  N  N    7  
ZJY  C51  C17   SING  N  N    8  
ZJY  C49  C44   SING  N  N    9  
ZJY  C49  C09   SING  N  N   10  
ZJY  C33  C26   SING  N  N   11  
ZJY  C17  O15   SING  N  N   12  
ZJY  C44  C09   SING  N  N   13  
ZJY  C44  C45   SING  N  N   14  
ZJY  C09  N08   SING  N  N   15  
ZJY  C09  C34   SING  N  N   16  
ZJY  N25  C26   DOUB  Y  N   17  
ZJY  N25  C24   SING  Y  N   18  
ZJY  O15  C14   SING  N  N   19  
ZJY  N08  C06   SING  N  N   20  
ZJY  C45  C46   DOUB  N  Z   21  
ZJY  C26  C21   SING  Y  N   22  
ZJY  O36  C34   DOUB  N  N   23  
ZJY  O12  C10   DOUB  N  N   24  
ZJY  C34  N35   SING  N  N   25  
ZJY  C30  C24   DOUB  Y  N   26  
ZJY  C30  C29   SING  Y  N   27  
ZJY  C14  N13   SING  N  N   28  
ZJY  C14  O16   DOUB  N  N   29  
ZJY  C24  C23   SING  Y  N   30  
ZJY  C46  C47   SING  N  N   31  
ZJY  N13  C11   SING  N  N   32  
ZJY  O38  S37   DOUB  N  N   33  
ZJY  C10  N05   SING  N  N   34  
ZJY  C10  C11   SING  N  N   35  
ZJY  C06  C01   SING  N  N   36  
ZJY  C06  O07   DOUB  N  N   37  
ZJY  N35  S37   SING  N  N   38  
ZJY  C21  O20   SING  N  N   39  
ZJY  C21  N22   DOUB  Y  N   40  
ZJY  C01  N05   SING  N  N   41  
ZJY  C01  C02   SING  N  N   42  
ZJY  C47  C48   SING  N  N   43  
ZJY  C29  C28   DOUB  Y  N   44  
ZJY  O20  C03   SING  N  N   45  
ZJY  N05  C04   SING  N  N   46  
ZJY  C11  C18   SING  N  N   47  
ZJY  C23  N22   SING  Y  N   48  
ZJY  C23  C27   DOUB  Y  N   49  
ZJY  S37  O39   DOUB  N  N   50  
ZJY  S37  C40   SING  N  N   51  
ZJY  C18  C19   SING  N  N   52  
ZJY  C02  C03   SING  N  N   53  
ZJY  C28  C27   SING  Y  N   54  
ZJY  C28  O31   SING  N  N   55  
ZJY  C03  C04   SING  N  N   56  
ZJY  C42  C40   SING  N  N   57  
ZJY  C42  C41   SING  N  N   58  
ZJY  C48  C50   SING  N  N   59  
ZJY  C40  C41   SING  N  N   60  
ZJY  C40  C43   SING  N  N   61  
ZJY  C19  C50   SING  N  N   62  
ZJY  O31  C32   SING  N  N   63  
ZJY  C17  H172  SING  N  N   64  
ZJY  C17  H171  SING  N  N   65  
ZJY  C01  H011  SING  N  N   66  
ZJY  C02  H022  SING  N  N   67  
ZJY  C02  H021  SING  N  N   68  
ZJY  C03  H031  SING  N  N   69  
ZJY  C04  H041  SING  N  N   70  
ZJY  C04  H042  SING  N  N   71  
ZJY  C11  H111  SING  N  N   72  
ZJY  C18  H181  SING  N  N   73  
ZJY  C18  H182  SING  N  N   74  
ZJY  C19  H192  SING  N  N   75  
ZJY  C19  H191  SING  N  N   76  
ZJY  C27  H271  SING  N  N   77  
ZJY  C29  H291  SING  N  N   78  
ZJY  C30  H301  SING  N  N   79  
ZJY  C32  H321  SING  N  N   80  
ZJY  C32  H322  SING  N  N   81  
ZJY  C32  H323  SING  N  N   82  
ZJY  C33  H333  SING  N  N   83  
ZJY  C33  H332  SING  N  N   84  
ZJY  C33  H331  SING  N  N   85  
ZJY  C41  H412  SING  N  N   86  
ZJY  C41  H411  SING  N  N   87  
ZJY  C42  H421  SING  N  N   88  
ZJY  C42  H422  SING  N  N   89  
ZJY  C43  H432  SING  N  N   90  
ZJY  C43  H431  SING  N  N   91  
ZJY  C43  H433  SING  N  N   92  
ZJY  C44  H441  SING  N  N   93  
ZJY  C45  H451  SING  N  N   94  
ZJY  C46  H461  SING  N  N   95  
ZJY  C47  H471  SING  N  N   96  
ZJY  C47  H472  SING  N  N   97  
ZJY  C48  H482  SING  N  N   98  
ZJY  C48  H481  SING  N  N   99  
ZJY  C49  H491  SING  N  N  100  
ZJY  C49  H492  SING  N  N  101  
ZJY  C50  H501  SING  N  N  102  
ZJY  C50  H502  SING  N  N  103  
ZJY  C52  H522  SING  N  N  104  
ZJY  C52  H521  SING  N  N  105  
ZJY  C53  H532  SING  N  N  106  
ZJY  C53  H531  SING  N  N  107  
ZJY  N08  H081  SING  N  N  108  
ZJY  N13  H131  SING  N  N  109  
ZJY  N35  H351  SING  N  N  110  
#   #
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
ZJY  SMILES            ACDLabs               12.01  "CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OCC3(CC3)C(F)(F)F)CCCCCC=CC2C1"  
ZJY  InChI             InChI                 1.03   "InChI=1S/C38H47F3N6O9S/c1-22-31(43-28-17-24(54-3)11-12-26(28)42-22)56-25-18-29-30(48)45-37(33(50)46-57(52,53)35(2)13-14-35)19-23(37)9-7-5-4-6-8-10-27(32(49)47(29)20-25)44-34(51)55-21-36(15-16-36)38(39,40)41/h7,9,11-12,17,23,25,27,29H,4-6,8,10,13-16,18-21H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b9-7-/t23-,25-,27+,29+,37-/m1/s1"  
ZJY  InChIKey          InChI                 1.03   OIRPWGZAWBASNA-RVJOZYONSA-N  
ZJY  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)OCC7(CC7)C(F)(F)F)nc2c1"  
ZJY  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)OCC7(CC7)C(F)(F)F)nc2c1"  
ZJY  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)OCC6(CC6)C(F)(F)F)C(=O)NS(=O)(=O)C7(CC7)C"  
ZJY  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OCC6(CC6)C(F)(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
ZJY  "SYSTEMATIC NAME"  ACDLabs               12.01  "[1-(trifluoromethyl)cyclopropyl]methyl {(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"  
ZJY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[1-(trifluoromethyl)cyclopropyl]methyl ~{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
ZJY  "Create component"  2021-04-30  RCSB  
ZJY  "Initial release"   2022-03-09  RCSB  
##
