data_ZJG
#

_chem_comp.id                                   ZJG
_chem_comp.name                                 "cyclobutyl {(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 H48 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                       752.877
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZJG
_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       7MMB
_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
ZJG  C10   C1   C  0  1  N  N  N  -29.340  -0.701   -5.874  -29.340  -0.701   -5.874  C10   ZJG    1  
ZJG  C17   C2   C  0  1  N  N  N  -32.871   1.505   -2.646  -32.871   1.505   -2.646  C17   ZJG    2  
ZJG  C21   C3   C  0  1  Y  N  N  -27.183  -0.778   -1.278  -27.183  -0.778   -1.278  C21   ZJG    3  
ZJG  C24   C4   C  0  1  Y  N  N  -25.680  -0.201    1.173  -25.680  -0.201    1.173  C24   ZJG    4  
ZJG  C26   C5   C  0  1  Y  N  N  -27.372   0.548   -0.531  -27.372   0.548   -0.531  C26   ZJG    5  
ZJG  C28   C6   C  0  1  Y  N  N  -23.717  -2.278    2.257  -23.717  -2.278    2.257  C28   ZJG    6  
ZJG  C01   C7   C  0  1  N  N  S  -26.753  -0.948   -4.788  -26.753  -0.948   -4.788  C01   ZJG    7  
ZJG  C02   C8   C  0  1  N  N  N  -26.280  -1.947   -4.140  -26.280  -1.947   -4.140  C02   ZJG    8  
ZJG  C03   C9   C  0  1  N  N  R  -27.564  -2.225   -3.143  -27.564  -2.225   -3.143  C03   ZJG    9  
ZJG  C04   C10  C  0  1  N  N  N  -28.538  -2.466   -3.975  -28.538  -2.466   -3.975  C04   ZJG   10  
ZJG  C06   C11  C  0  1  N  N  N  -26.441  -0.809   -6.355  -26.441  -0.809   -6.355  C06   ZJG   11  
ZJG  C09   C12  C  0  1  N  N  R  -25.652   0.762   -8.211  -25.652   0.762   -8.211  C09   ZJG   12  
ZJG  C11   C13  C  0  1  N  N  S  -30.757  -1.323   -5.886  -30.757  -1.323   -5.886  C11   ZJG   13  
ZJG  C14   C14  C  0  1  N  N  N  -31.859   0.105   -4.175  -31.859   0.105   -4.175  C14   ZJG   14  
ZJG  C18   C15  C  0  1  N  N  N  -31.104  -1.828   -7.293  -31.104  -1.828   -7.293  C18   ZJG   15  
ZJG  C19   C16  C  0  1  N  N  N  -30.064  -2.876   -7.815  -30.064  -2.876   -7.815  C19   ZJG   16  
ZJG  C23   C17  C  0  1  Y  N  N  -25.499  -1.503    0.442  -25.499  -1.503    0.442  C23   ZJG   17  
ZJG  C27   C18  C  0  1  Y  N  N  -24.514  -2.566    0.962  -24.514  -2.566    0.962  C27   ZJG   18  
ZJG  C29   C19  C  0  1  Y  N  N  -23.892  -0.951    2.993  -23.892  -0.951    2.993  C29   ZJG   19  
ZJG  C30   C20  C  0  1  Y  N  N  -24.870   0.100    2.471  -24.870   0.100    2.471  C30   ZJG   20  
ZJG  C32   C21  C  0  1  N  N  N  -22.655  -4.362    1.934  -22.655  -4.362    1.934  C32   ZJG   21  
ZJG  C33   C22  C  0  1  N  N  N  -28.351   1.594   -1.059  -28.351   1.594   -1.059  C33   ZJG   22  
ZJG  C34   C23  C  0  1  N  N  N  -24.467   0.131   -8.921  -24.467   0.131   -8.921  C34   ZJG   23  
ZJG  C40   C24  C  0  1  N  N  N  -21.748  -2.714   -7.709  -21.748  -2.714   -7.709  C40   ZJG   24  
ZJG  C41   C25  C  0  1  N  N  N  -20.318  -3.145   -7.987  -20.318  -3.145   -7.987  C41   ZJG   25  
ZJG  C42   C26  C  0  1  N  N  N  -20.625  -2.172   -6.823  -20.625  -2.172   -6.823  C42   ZJG   26  
ZJG  C43   C27  C  0  1  N  N  N  -22.692  -3.753   -7.085  -22.692  -3.753   -7.085  C43   ZJG   27  
ZJG  C44   C28  C  0  1  N  N  S  -26.808   0.909   -9.211  -26.808   0.909   -9.211  C44   ZJG   28  
ZJG  C45   C29  C  0  1  N  N  N  -27.059   0.453  -10.665  -27.059   0.453  -10.665  C45   ZJG   29  
ZJG  C46   C30  C  0  1  N  N  N  -28.038  -0.430  -11.002  -28.038  -0.430  -11.002  C46   ZJG   30  
ZJG  C47   C31  C  0  1  N  N  N  -29.015  -1.034   -9.965  -29.015  -1.034   -9.965  C47   ZJG   31  
ZJG  C48   C32  C  0  1  N  N  N  -29.174  -2.562  -10.186  -29.174  -2.562  -10.186  C48   ZJG   32  
ZJG  C49   C33  C  0  1  N  N  N  -25.937   2.123   -8.867  -25.937   2.123   -8.867  C49   ZJG   33  
ZJG  C50   C34  C  0  1  N  N  N  -30.353  -3.124   -9.331  -30.353  -3.124   -9.331  C50   ZJG   34  
ZJG  C51   C35  C  0  1  N  N  N  -31.950   2.569   -2.091  -31.950   2.569   -2.091  C51   ZJG   35  
ZJG  C52   C36  C  0  1  N  N  N  -33.159   3.352   -1.618  -33.159   3.352   -1.618  C52   ZJG   36  
ZJG  C53   C37  C  0  1  N  N  N  -34.053   2.426   -2.415  -34.053   2.426   -2.415  C53   ZJG   37  
ZJG  N05   N1   N  0  1  N  N  N  -28.306  -1.282   -4.938  -28.306  -1.282   -4.938  N05   ZJG   38  
ZJG  N08   N2   N  0  1  N  N  N  -25.805   0.451   -6.763  -25.805   0.451   -6.763  N08   ZJG   39  
ZJG  N13   N3   N  0  1  N  N  N  -31.777  -0.371   -5.548  -31.777  -0.371   -5.548  N13   ZJG   40  
ZJG  N22   N4   N  0  1  Y  N  N  -26.258  -1.782   -0.788  -26.258  -1.782   -0.788  N22   ZJG   41  
ZJG  N25   N5   N  0  1  Y  N  N  -26.610   0.807    0.679  -26.610   0.807    0.679  N25   ZJG   42  
ZJG  N35   N6   N  0  1  N  N  N  -23.713  -0.815   -8.148  -23.713  -0.815   -8.148  N35   ZJG   43  
ZJG  O07   O1   O  0  1  N  N  N  -26.750  -1.649   -7.157  -26.750  -1.649   -7.157  O07   ZJG   44  
ZJG  O12   O2   O  0  1  N  N  N  -29.064   0.205   -6.606  -29.064   0.205   -6.606  O12   ZJG   45  
ZJG  O15   O3   O  0  1  N  N  N  -32.652   1.259   -3.948  -32.652   1.259   -3.948  O15   ZJG   46  
ZJG  O16   O4   O  0  1  N  N  N  -31.299  -0.483   -3.295  -31.299  -0.483   -3.295  O16   ZJG   47  
ZJG  O20   O5   O  0  1  N  N  N  -27.935  -1.002   -2.437  -27.935  -1.002   -2.437  O20   ZJG   48  
ZJG  O31   O6   O  0  1  N  N  N  -22.819  -3.222    2.751  -22.819  -3.222    2.751  O31   ZJG   49  
ZJG  O36   O7   O  0  1  N  N  N  -24.139   0.402  -10.044  -24.139   0.402  -10.044  O36   ZJG   50  
ZJG  O38   O8   O  0  1  N  N  N  -22.849  -2.273  -10.111  -22.849  -2.273  -10.111  O38   ZJG   51  
ZJG  O39   O9   O  0  1  N  N  N  -21.415  -0.545   -9.376  -21.415  -0.545   -9.376  O39   ZJG   52  
ZJG  S37   S1   S  0  1  N  N  N  -22.410  -1.522   -8.904  -22.410  -1.522   -8.904  S37   ZJG   53  
ZJG  H171  H1   H  0  0  N  N  N  -32.910   0.614   -2.003  -32.910   0.614   -2.003  H171  ZJG   54  
ZJG  H011  H2   H  0  0  N  N  N  -26.627   0.028   -4.296  -26.627   0.028   -4.296  H011  ZJG   55  
ZJG  H021  H3   H  0  0  N  N  N  -26.072  -2.805   -4.796  -26.072  -2.805   -4.796  H021  ZJG   56  
ZJG  H022  H4   H  0  0  N  N  N  -25.370  -1.684   -3.580  -25.370  -1.684   -3.580  H022  ZJG   57  
ZJG  H031  H5   H  0  0  N  N  N  -27.324  -3.048   -2.454  -27.324  -3.048   -2.454  H031  ZJG   58  
ZJG  H042  H6   H  0  0  N  N  N  -29.523  -2.418   -3.487  -29.523  -2.418   -3.487  H042  ZJG   59  
ZJG  H041  H7   H  0  0  N  N  N  -28.425  -3.438   -4.477  -28.425  -3.438   -4.477  H041  ZJG   60  
ZJG  H111  H8   H  0  0  N  N  N  -30.778  -2.171   -5.186  -30.778  -2.171   -5.186  H111  ZJG   61  
ZJG  H182  H9   H  0  0  N  N  N  -31.122  -0.972   -7.983  -31.122  -0.972   -7.983  H182  ZJG   62  
ZJG  H181  H10  H  0  0  N  N  N  -32.098  -2.298   -7.266  -32.098  -2.298   -7.266  H181  ZJG   63  
ZJG  H192  H11  H  0  0  N  N  N  -30.169  -3.817   -7.256  -30.169  -3.817   -7.255  H192  ZJG   64  
ZJG  H191  H12  H  0  0  N  N  N  -29.044  -2.485   -7.688  -29.044  -2.485   -7.688  H191  ZJG   65  
ZJG  H271  H13  H  0  0  N  N  N  -24.381  -3.497    0.432  -24.381  -3.497    0.432  H271  ZJG   66  
ZJG  H291  H14  H  0  0  N  N  N  -23.321  -0.755    3.888  -23.321  -0.754    3.888  H291  ZJG   67  
ZJG  H301  H15  H  0  0  N  N  N  -24.998   1.037    2.993  -24.998   1.037    2.993  H301  ZJG   68  
ZJG  H321  H16  H  0  0  N  N  N  -21.932  -5.048    2.401  -21.933  -5.048    2.401  H321  ZJG   69  
ZJG  H323  H17  H  0  0  N  N  N  -23.623  -4.872    1.818  -23.622  -4.872    1.818  H323  ZJG   70  
ZJG  H322  H18  H  0  0  N  N  N  -22.282  -4.054    0.946  -22.282  -4.054    0.946  H322  ZJG   71  
ZJG  H332  H19  H  0  0  N  N  N  -28.344   2.472   -0.396  -28.344   2.472   -0.396  H332  ZJG   72  
ZJG  H333  H20  H  0  0  N  N  N  -28.051   1.898   -2.073  -28.051   1.898   -2.073  H333  ZJG   73  
ZJG  H331  H21  H  0  0  N  N  N  -29.364   1.166   -1.089  -29.364   1.166   -1.089  H331  ZJG   74  
ZJG  H412  H22  H  0  0  N  N  N  -20.003  -4.177   -7.773  -20.003  -4.177   -7.773  H412  ZJG   75  
ZJG  H411  H23  H  0  0  N  N  N  -19.798  -2.782   -8.886  -19.798  -2.782   -8.886  H411  ZJG   76  
ZJG  H421  H24  H  0  0  N  N  N  -20.532  -2.511   -5.781  -20.531  -2.511   -5.781  H421  ZJG   77  
ZJG  H422  H25  H  0  0  N  N  N  -20.327  -1.115   -6.893  -20.327  -1.115   -6.893  H422  ZJG   78  
ZJG  H433  H26  H  0  0  N  N  N  -22.128  -4.390   -6.388  -22.128  -4.390   -6.388  H433  ZJG   79  
ZJG  H431  H27  H  0  0  N  N  N  -23.496  -3.237   -6.540  -23.496  -3.237   -6.540  H431  ZJG   80  
ZJG  H432  H28  H  0  0  N  N  N  -23.128  -4.376   -7.880  -23.128  -4.376   -7.880  H432  ZJG   81  
ZJG  H441  H29  H  0  0  N  N  N  -27.764   0.969   -8.670  -27.764   0.969   -8.670  H441  ZJG   82  
ZJG  H451  H30  H  0  0  N  N  N  -26.431   0.852  -11.448  -26.431   0.852  -11.448  H451  ZJG   83  
ZJG  H461  H31  H  0  0  N  N  N  -28.137  -0.722  -12.037  -28.137  -0.722  -12.037  H461  ZJG   84  
ZJG  H471  H32  H  0  0  N  N  N  -28.624  -0.854   -8.953  -28.624  -0.854   -8.953  H471  ZJG   85  
ZJG  H472  H33  H  0  0  N  N  N  -29.997  -0.550  -10.070  -29.997  -0.550  -10.070  H472  ZJG   86  
ZJG  H482  H34  H  0  0  N  N  N  -29.376  -2.754  -11.250  -29.376  -2.754  -11.250  H482  ZJG   87  
ZJG  H481  H35  H  0  0  N  N  N  -28.242  -3.068   -9.893  -28.242  -3.068   -9.893  H481  ZJG   88  
ZJG  H491  H36  H  0  0  N  N  N  -25.240   2.530   -9.615  -25.240   2.530   -9.615  H491  ZJG   89  
ZJG  H492  H37  H  0  0  N  N  N  -26.353   2.946   -8.267  -26.353   2.946   -8.267  H492  ZJG   90  
ZJG  H501  H38  H  0  0  N  N  N  -31.286  -2.615   -9.614  -31.286  -2.615   -9.614  H501  ZJG   91  
ZJG  H502  H39  H  0  0  N  N  N  -30.455  -4.204   -9.513  -30.455  -4.204   -9.513  H502  ZJG   92  
ZJG  H512  H40  H  0  0  N  N  N  -31.294   2.219   -1.280  -31.294   2.219   -1.280  H512  ZJG   93  
ZJG  H511  H41  H  0  0  N  N  N  -31.348   3.086   -2.853  -31.348   3.086   -2.853  H511  ZJG   94  
ZJG  H521  H42  H  0  0  N  N  N  -33.179   4.399   -1.955  -33.179   4.399   -1.955  H521  ZJG   95  
ZJG  H522  H43  H  0  0  N  N  N  -33.324   3.314   -0.531  -33.324   3.314   -0.531  H522  ZJG   96  
ZJG  H532  H44  H  0  0  N  N  N  -34.462   2.874   -3.333  -34.462   2.874   -3.333  H532  ZJG   97  
ZJG  H531  H45  H  0  0  N  N  N  -34.869   1.975   -1.832  -34.869   1.975   -1.832  H531  ZJG   98  
ZJG  H081  H46  H  0  0  N  N  N  -25.477   1.096   -6.073  -25.477   1.096   -6.073  H081  ZJG   99  
ZJG  H131  H47  H  0  0  N  N  N  -32.418  -0.042   -6.241  -32.418  -0.042   -6.241  H131  ZJG  100  
ZJG  H351  H48  H  0  0  N  N  N  -23.958  -1.038   -7.204  -23.958  -1.038   -7.204  H351  ZJG  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
ZJG  C46  C45   DOUB  N  Z    1  
ZJG  C46  C47   SING  N  N    2  
ZJG  C45  C44   SING  N  N    3  
ZJG  C48  C47   SING  N  N    4  
ZJG  C48  C50   SING  N  N    5  
ZJG  O38  S37   DOUB  N  N    6  
ZJG  O36  C34   DOUB  N  N    7  
ZJG  O39  S37   DOUB  N  N    8  
ZJG  C50  C19   SING  N  N    9  
ZJG  C44  C49   SING  N  N   10  
ZJG  C44  C09   SING  N  N   11  
ZJG  C34  C09   SING  N  N   12  
ZJG  C34  N35   SING  N  N   13  
ZJG  S37  N35   SING  N  N   14  
ZJG  S37  C40   SING  N  N   15  
ZJG  C49  C09   SING  N  N   16  
ZJG  C09  N08   SING  N  N   17  
ZJG  C41  C40   SING  N  N   18  
ZJG  C41  C42   SING  N  N   19  
ZJG  C19  C18   SING  N  N   20  
ZJG  C40  C43   SING  N  N   21  
ZJG  C40  C42   SING  N  N   22  
ZJG  C18  C11   SING  N  N   23  
ZJG  O07  C06   DOUB  N  N   24  
ZJG  N08  C06   SING  N  N   25  
ZJG  O12  C10   DOUB  N  N   26  
ZJG  C06  C01   SING  N  N   27  
ZJG  C11  C10   SING  N  N   28  
ZJG  C11  N13   SING  N  N   29  
ZJG  C10  N05   SING  N  N   30  
ZJG  N13  C14   SING  N  N   31  
ZJG  N05  C01   SING  N  N   32  
ZJG  N05  C04   SING  N  N   33  
ZJG  C01  C02   SING  N  N   34  
ZJG  C14  O15   SING  N  N   35  
ZJG  C14  O16   DOUB  N  N   36  
ZJG  C02  C03   SING  N  N   37  
ZJG  C04  C03   SING  N  N   38  
ZJG  O15  C17   SING  N  N   39  
ZJG  C03  O20   SING  N  N   40  
ZJG  C17  C53   SING  N  N   41  
ZJG  C17  C51   SING  N  N   42  
ZJG  O20  C21   SING  N  N   43  
ZJG  C53  C52   SING  N  N   44  
ZJG  C51  C52   SING  N  N   45  
ZJG  C21  N22   DOUB  Y  N   46  
ZJG  C21  C26   SING  Y  N   47  
ZJG  C33  C26   SING  N  N   48  
ZJG  N22  C23   SING  Y  N   49  
ZJG  C26  N25   DOUB  Y  N   50  
ZJG  C23  C27   DOUB  Y  N   51  
ZJG  C23  C24   SING  Y  N   52  
ZJG  N25  C24   SING  Y  N   53  
ZJG  C27  C28   SING  Y  N   54  
ZJG  C24  C30   DOUB  Y  N   55  
ZJG  C32  O31   SING  N  N   56  
ZJG  C28  O31   SING  N  N   57  
ZJG  C28  C29   DOUB  Y  N   58  
ZJG  C30  C29   SING  Y  N   59  
ZJG  C17  H171  SING  N  N   60  
ZJG  C01  H011  SING  N  N   61  
ZJG  C02  H021  SING  N  N   62  
ZJG  C02  H022  SING  N  N   63  
ZJG  C03  H031  SING  N  N   64  
ZJG  C04  H042  SING  N  N   65  
ZJG  C04  H041  SING  N  N   66  
ZJG  C11  H111  SING  N  N   67  
ZJG  C18  H182  SING  N  N   68  
ZJG  C18  H181  SING  N  N   69  
ZJG  C19  H192  SING  N  N   70  
ZJG  C19  H191  SING  N  N   71  
ZJG  C27  H271  SING  N  N   72  
ZJG  C29  H291  SING  N  N   73  
ZJG  C30  H301  SING  N  N   74  
ZJG  C32  H321  SING  N  N   75  
ZJG  C32  H323  SING  N  N   76  
ZJG  C32  H322  SING  N  N   77  
ZJG  C33  H332  SING  N  N   78  
ZJG  C33  H333  SING  N  N   79  
ZJG  C33  H331  SING  N  N   80  
ZJG  C41  H412  SING  N  N   81  
ZJG  C41  H411  SING  N  N   82  
ZJG  C42  H421  SING  N  N   83  
ZJG  C42  H422  SING  N  N   84  
ZJG  C43  H433  SING  N  N   85  
ZJG  C43  H431  SING  N  N   86  
ZJG  C43  H432  SING  N  N   87  
ZJG  C44  H441  SING  N  N   88  
ZJG  C45  H451  SING  N  N   89  
ZJG  C46  H461  SING  N  N   90  
ZJG  C47  H471  SING  N  N   91  
ZJG  C47  H472  SING  N  N   92  
ZJG  C48  H482  SING  N  N   93  
ZJG  C48  H481  SING  N  N   94  
ZJG  C49  H491  SING  N  N   95  
ZJG  C49  H492  SING  N  N   96  
ZJG  C50  H501  SING  N  N   97  
ZJG  C50  H502  SING  N  N   98  
ZJG  C51  H512  SING  N  N   99  
ZJG  C51  H511  SING  N  N  100  
ZJG  C52  H521  SING  N  N  101  
ZJG  C52  H522  SING  N  N  102  
ZJG  C53  H532  SING  N  N  103  
ZJG  C53  H531  SING  N  N  104  
ZJG  N08  H081  SING  N  N  105  
ZJG  N13  H131  SING  N  N  106  
ZJG  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
ZJG  SMILES            ACDLabs               12.01  "CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3CCC3)CCCCCC=CC2C1"  
ZJG  InChI             InChI                 1.03   "InChI=1S/C37H48N6O9S/c1-22-32(39-29-18-25(50-3)14-15-27(29)38-22)51-26-19-30-31(44)41-37(34(46)42-53(48,49)36(2)16-17-36)20-23(37)10-7-5-4-6-8-13-28(33(45)43(30)21-26)40-35(47)52-24-11-9-12-24/h7,10,14-15,18,23-24,26,28,30H,4-6,8-9,11-13,16-17,19-21H2,1-3H3,(H,40,47)(H,41,44)(H,42,46)/b10-7-/t23-,26-,28+,30+,37-/m1/s1"  
ZJG  InChIKey          InChI                 1.03   ZHHNNRKFJHSDBT-GDWKAFJFSA-N  
ZJG  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)OC7CCC7)nc2c1"  
ZJG  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)OC7CCC7)nc2c1"  
ZJG  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)OC6CCC6)C(=O)NS(=O)(=O)C7(CC7)C"  
ZJG  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6CCC6)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
ZJG  "SYSTEMATIC NAME"  ACDLabs               12.01  "cyclobutyl {(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"  
ZJG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "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
ZJG  "Create component"  2021-04-30  RCSB  
ZJG  "Initial release"   2022-03-16  RCSB  
##
