data_GKJ
#

_chem_comp.id                                   GKJ
_chem_comp.name                                 
;pentyl
[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)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 H52 N6 O9 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "P4-2 (JZ01-19)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-24
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       768.919
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GKJ
_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       6DIT
_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
GKJ  C10   C1   C  0  1  Y  N  N  -13.650  -15.612  15.574   -3.108   2.073  -1.848  C10   GKJ    1  
GKJ  C13   C2   C  0  1  N  N  N  -12.845  -18.327  16.698    0.391   1.154  -2.154  C13   GKJ    2  
GKJ  C20   C3   C  0  1  N  N  N  -15.622  -24.592  15.944    4.404  -3.745   0.252  C20   GKJ    3  
GKJ  C21   C4   C  0  1  N  N  N  -14.630  -25.570  15.267    5.714  -3.079   0.581  C21   GKJ    4  
GKJ  C22   C5   C  0  1  N  N  R  -12.156  -22.717  13.985    4.746  -0.507  -1.562  C22   GKJ    5  
GKJ  C24   C6   C  0  1  N  N  N  -13.046  -20.884  15.661    2.385  -0.159  -1.449  C24   GKJ    6  
GKJ  C26   C7   C  0  1  N  N  N  -10.952  -23.288  14.772    4.849   0.395  -0.365  C26   GKJ    7  
GKJ  C01   C8   C  0  1  N  N  N  -14.945  -18.590  17.365   -1.154  -0.318  -0.941  C01   GKJ    8  
GKJ  C02   C9   C  0  1  N  N  S  -17.219  -20.521  16.296   -0.420  -2.751   0.599  C02   GKJ    9  
GKJ  C03   C10  C  0  1  N  N  N  -16.455  -22.356  17.857    1.657  -3.777   1.538  C03   GKJ   10  
GKJ  C04   C11  C  0  1  N  N  N  -15.460  -24.677  17.481    3.987  -4.667   1.400  C04   GKJ   11  
GKJ  C05   C12  C  0  1  N  N  N  -13.611  -25.161  14.488    6.213  -2.191  -0.247  C05   GKJ   12  
GKJ  C06   C13  C  0  1  N  N  S  -13.341  -23.657  14.217    5.461  -1.859  -1.509  C06   GKJ   13  
GKJ  C07   C14  C  0  1  N  N  N  -12.531  -23.743  12.919    6.001  -0.739  -2.402  C07   GKJ   14  
GKJ  C08   C15  C  0  1  N  N  N  -14.969  -15.382  13.282   -4.073   2.133  -4.172  C08   GKJ   15  
GKJ  C09   C16  C  0  1  Y  N  N  -13.932  -14.835  14.271   -4.166   2.430  -2.697  C09   GKJ   16  
GKJ  C12   C17  C  0  1  N  N  R  -13.798  -17.567  17.014   -0.970   1.121  -1.443  C12   GKJ   17  
GKJ  C14   C18  C  0  1  N  N  S  -13.596  -19.422  15.704    0.985  -0.252  -1.996  C14   GKJ   18  
GKJ  C16   C19  C  0  1  N  N  N  -15.843  -20.474  15.621    0.515  -2.102  -0.386  C16   GKJ   19  
GKJ  C18   C20  C  0  1  N  N  N  -17.482  -21.954  16.762    0.209  -4.042   1.126  C18   GKJ   20  
GKJ  C19   C21  C  0  1  N  N  N  -16.622  -23.878  18.166    2.506  -5.019   1.260  C19   GKJ   21  
GKJ  C32   C22  C  0  1  N  N  N   -8.207  -22.142  17.713    6.830   2.319   1.317  C32   GKJ   22  
GKJ  C33   C23  C  0  1  N  N  N   -7.106  -21.219  17.195    7.380   3.077   2.527  C33   GKJ   23  
GKJ  C34   C24  C  0  1  N  N  N   -6.752  -22.425  18.074    7.908   3.388   1.125  C34   GKJ   24  
GKJ  C36   C25  C  0  1  N  N  N  -18.461  -18.777  14.966   -2.836  -3.069   0.644  C36   GKJ   25  
GKJ  C39   C26  C  0  1  N  N  N  -19.774  -17.275  13.676   -5.207  -3.250   0.843  C39   GKJ   26  
GKJ  C40   C27  C  0  1  N  N  N  -21.051  -17.382  12.560  -10.184  -3.690   0.821  C40   GKJ   27  
GKJ  C41   C28  C  0  1  N  N  N  -18.837  -16.486  13.080   -6.437  -3.474  -0.039  C41   GKJ   28  
GKJ  C43   C29  C  0  1  Y  N  N  -11.967  -13.871  16.243   -4.256   2.926  -0.051  C43   GKJ   29  
GKJ  C44   C30  C  0  1  Y  N  N  -10.935  -13.368  17.283   -4.353   3.208   1.321  C44   GKJ   30  
GKJ  C45   C31  C  0  1  Y  N  N  -10.167  -12.066  17.016   -5.472   3.823   1.808  C45   GKJ   31  
GKJ  C47   C32  C  0  1  N  N  N   -8.957  -12.365  19.095   -6.757   4.739   3.586  C47   GKJ   32  
GKJ  C48   C33  C  0  1  Y  N  N  -10.433  -11.270  15.724   -6.524   4.176   0.957  C48   GKJ   33  
GKJ  C49   C34  C  0  1  Y  N  N  -11.461  -11.772  14.697   -6.460   3.917  -0.376  C49   GKJ   34  
GKJ  C50   C35  C  0  1  Y  N  N  -12.233  -13.097  14.970   -5.324   3.286  -0.912  C50   GKJ   35  
GKJ  C52   C36  C  0  1  N  N  N   -9.107  -21.595  18.836    7.247   0.857   1.150  C52   GKJ   36  
GKJ  C53   C37  C  0  1  N  N  N  -19.047  -16.728  11.486   -7.696  -3.470   0.832  C53   GKJ   37  
GKJ  C54   C38  C  0  1  N  N  N  -20.399  -17.606  11.381   -8.926  -3.693  -0.050  C54   GKJ   38  
GKJ  N15   N1   N  0  1  N  N  N  -14.809  -19.556  16.159    0.142  -0.989  -1.051  N15   GKJ   39  
GKJ  N23   N2   N  0  1  N  N  N  -12.614  -21.351  14.336    3.439  -0.489  -2.259  N23   GKJ   40  
GKJ  N28   N3   N  0  1  N  N  N  -10.221  -22.471  15.722    4.887   1.732  -0.530  N28   GKJ   41  
GKJ  N35   N4   N  0  1  N  N  N  -18.243  -20.171  15.343   -1.689  -3.061  -0.065  N35   GKJ   42  
GKJ  N42   N5   N  0  1  Y  N  N  -12.678  -15.130  16.536   -3.172   2.324  -0.556  N42   GKJ   43  
GKJ  N51   N6   N  0  1  Y  N  N  -13.225  -13.593  13.990   -5.237   3.020  -2.220  N51   GKJ   44  
GKJ  O11   O1   O  0  1  N  N  N  -14.344  -16.815  15.827   -2.013   1.459  -2.360  O11   GKJ   45  
GKJ  O17   O2   O  0  1  N  N  N  -15.593  -21.173  14.689    1.611  -2.582  -0.584  O17   GKJ   46  
GKJ  O25   O3   O  0  1  N  N  N  -13.037  -21.581  16.630    2.576   0.203  -0.307  O25   GKJ   47  
GKJ  O27   O4   O  0  1  N  N  N  -10.585  -24.408  14.593    4.896  -0.079   0.750  O27   GKJ   48  
GKJ  O30   O5   O  0  1  N  N  N   -7.918  -23.759  15.516    4.195   2.289   1.735  O30   GKJ   49  
GKJ  O31   O6   O  0  1  N  N  N   -9.372  -24.500  17.156    5.097   4.034   0.231  O31   GKJ   50  
GKJ  O37   O7   O  0  1  N  N  N  -17.965  -17.877  15.571   -2.807  -2.908   1.848  O37   GKJ   51  
GKJ  O38   O8   O  0  1  N  N  N  -19.285  -18.561  13.841   -4.013  -3.254   0.017  O38   GKJ   52  
GKJ  O46   O9   O  0  1  N  N  N   -9.226  -11.589  17.942   -5.563   4.094   3.136  O46   GKJ   53  
GKJ  S29   S1   S  0  1  N  N  N   -8.917  -23.284  16.478    5.147   2.721   0.772  S29   GKJ   54  
GKJ  H131  H1   H  0  0  N  N  N  -12.055  -17.778  16.164    0.257   1.388  -3.210  H131  GKJ   55  
GKJ  H132  H2   H  0  0  N  N  N  -12.415  -18.819  17.583    1.042   1.891  -1.685  H132  GKJ   56  
GKJ  H202  H3   H  0  0  N  N  N  -15.412  -23.566  15.609    3.638  -2.984   0.102  H202  GKJ   57  
GKJ  H201  H4   H  0  0  N  N  N  -16.651  -24.864  15.668    4.515  -4.330  -0.661  H201  GKJ   58  
GKJ  H211  H5   H  0  0  N  N  N  -14.762  -26.630  15.427    6.237  -3.327   1.491  H211  GKJ   59  
GKJ  H011  H6   H  0  0  N  N  N  -14.760  -19.100  18.322   -1.479  -0.309   0.099  H011  GKJ   60  
GKJ  H012  H7   H  0  0  N  N  N  -15.932  -18.105  17.393   -1.891  -0.834  -1.556  H012  GKJ   61  
GKJ  H021  H8   H  0  0  N  N  N  -17.233  -19.840  17.160   -0.602  -2.070   1.430  H021  GKJ   62  
GKJ  H032  H9   H  0  0  N  N  N  -15.434  -22.161  17.496    2.048  -2.935   0.967  H032  GKJ   63  
GKJ  H031  H10  H  0  0  N  N  N  -16.639  -21.771  18.770    1.694  -3.542   2.602  H031  GKJ   64  
GKJ  H041  H11  H  0  0  N  N  N  -15.501  -25.730  17.798    4.582  -5.580   1.367  H041  GKJ   65  
GKJ  H042  H12  H  0  0  N  N  N  -14.493  -24.243  17.774    4.152  -4.161   2.351  H042  GKJ   66  
GKJ  H051  H13  H  0  0  N  N  N  -12.964  -25.900  14.039    7.149  -1.706  -0.023  H051  GKJ   67  
GKJ  H061  H14  H  0  0  N  N  N  -14.290  -23.128  14.042    4.976  -2.703  -2.001  H061  GKJ   68  
GKJ  H071  H15  H  0  0  N  N  N  -12.977  -23.412  11.970    5.872  -0.848  -3.479  H071  GKJ   69  
GKJ  H072  H16  H  0  0  N  N  N  -11.878  -24.609  12.735    6.918  -0.241  -2.086  H072  GKJ   70  
GKJ  H082  H17  H  0  0  N  N  N  -15.046  -14.705  12.419   -4.486   1.144  -4.370  H082  GKJ   71  
GKJ  H081  H18  H  0  0  N  N  N  -14.657  -16.379  12.938   -4.636   2.880  -4.730  H081  GKJ   72  
GKJ  H083  H19  H  0  0  N  N  N  -15.947  -15.455  13.780   -3.028   2.158  -4.482  H083  GKJ   73  
GKJ  H121  H20  H  0  0  N  N  N  -13.612  -16.894  17.864   -0.971   1.814  -0.602  H121  GKJ   74  
GKJ  H141  H21  H  0  0  N  N  N  -13.574  -19.010  14.684    0.994  -0.761  -2.960  H141  GKJ   75  
GKJ  H182  H22  H  0  0  N  N  N  -18.499  -22.021  17.175   -0.355  -4.395   1.989  H182  GKJ   76  
GKJ  H181  H23  H  0  0  N  N  N  -17.388  -22.638  15.906    0.188  -4.802   0.344  H181  GKJ   77  
GKJ  H192  H24  H  0  0  N  N  N  -16.586  -24.038  19.254    2.249  -5.801   1.974  H192  GKJ   78  
GKJ  H191  H25  H  0  0  N  N  N  -17.589  -24.228  17.775    2.311  -5.373   0.248  H191  GKJ   79  
GKJ  H331  H26  H  0  0  N  N  N   -6.844  -21.220  16.127    6.731   3.817   2.996  H331  GKJ   80  
GKJ  H332  H27  H  0  0  N  N  N   -7.009  -20.199  17.595    8.040   2.533   3.204  H332  GKJ   81  
GKJ  H341  H28  H  0  0  N  N  N   -6.401  -22.270  19.105    8.915   3.048   0.879  H341  GKJ   82  
GKJ  H342  H29  H  0  0  N  N  N   -6.235  -23.292  17.637    7.606   4.332   0.671  H342  GKJ   83  
GKJ  H1    H30  H  0  1  N  N  N  -20.030  -16.855  14.660   -5.294  -2.290   1.352  H1    GKJ   84  
GKJ  H391  H31  H  0  0  N  N  N  -20.675  -17.307  13.046   -5.140  -4.049   1.582  H391  GKJ   85  
GKJ  H401  H32  H  0  0  N  N  N  -21.993  -17.949  12.572  -10.117  -4.488   1.560  H401  GKJ   86  
GKJ  H402  H33  H  0  0  N  N  N  -20.416  -17.708  13.397  -10.271  -2.730   1.329  H402  GKJ   87  
GKJ  H2    H34  H  0  1  N  N  N  -21.268  -16.308  12.661  -11.061  -3.849   0.193  H2    GKJ   88  
GKJ  H411  H35  H  0  0  N  N  N  -19.000  -15.429  13.337   -6.504  -2.675  -0.778  H411  GKJ   89  
GKJ  H412  H36  H  0  0  N  N  N  -17.825  -16.786  13.388   -6.350  -4.434  -0.548  H412  GKJ   90  
GKJ  H441  H37  H  0  0  N  N  N  -10.757  -13.929  18.189   -3.548   2.939   1.988  H441  GKJ   91  
GKJ  H472  H38  H  0  0  N  N  N   -8.203  -11.855  19.713   -6.863   5.700   3.082  H472  GKJ   92  
GKJ  H473  H39  H  0  0  N  N  N   -9.882  -12.491  19.676   -7.618   4.111   3.355  H473  GKJ   93  
GKJ  H471  H40  H  0  0  N  N  N   -8.577  -13.352  18.792   -6.701   4.897   4.663  H471  GKJ   94  
GKJ  H481  H41  H  0  0  N  N  N   -9.894  -10.353  15.538   -7.398   4.661   1.364  H481  GKJ   95  
GKJ  H491  H42  H  0  0  N  N  N  -11.646  -11.210  13.793   -7.280   4.195  -1.022  H491  GKJ   96  
GKJ  H521  H43  H  0  0  N  N  N   -9.852  -22.356  19.113    6.923   0.285   2.020  H521  GKJ   97  
GKJ  H523  H44  H  0  0  N  N  N   -8.490  -21.349  19.713    6.783   0.447   0.253  H523  GKJ   98  
GKJ  H522  H45  H  0  0  N  N  N   -9.622  -20.689  18.484    8.331   0.796   1.059  H522  GKJ   99  
GKJ  H532  H46  H  0  0  N  N  N  -19.165  -15.769  10.960   -7.628  -4.268   1.571  H532  GKJ  100  
GKJ  H531  H47  H  0  0  N  N  N  -18.194  -17.277  11.061   -7.783  -2.510   1.341  H531  GKJ  101  
GKJ  H541  H48  H  0  0  N  N  N  -20.160  -18.674  11.267   -8.839  -4.653  -0.559  H541  GKJ  102  
GKJ  H542  H49  H  0  0  N  N  N  -21.012  -17.274  10.530   -8.993  -2.895  -0.789  H542  GKJ  103  
GKJ  H231  H50  H  0  0  N  N  N  -12.631  -20.679  13.596    3.339  -0.692  -3.203  H231  GKJ  104  
GKJ  H3    H51  H  0  1  N  N  N  -10.457  -21.519  15.918    4.763   2.115  -1.413  H3    GKJ  105  
GKJ  H351  H52  H  0  0  N  N  N  -18.809  -20.889  14.937   -1.704  -3.261  -1.014  H351  GKJ  106  
#   #
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
GKJ  C10  C09   DOUB  Y  N    1  
GKJ  C10  N42   SING  Y  N    2  
GKJ  C10  O11   SING  N  N    3  
GKJ  C13  C12   SING  N  N    4  
GKJ  C13  C14   SING  N  N    5  
GKJ  C20  C21   SING  N  N    6  
GKJ  C20  C04   SING  N  N    7  
GKJ  C21  C05   DOUB  N  Z    8  
GKJ  C22  C26   SING  N  N    9  
GKJ  C22  C06   SING  N  N   10  
GKJ  C22  C07   SING  N  N   11  
GKJ  C22  N23   SING  N  N   12  
GKJ  C24  C14   SING  N  N   13  
GKJ  C24  N23   SING  N  N   14  
GKJ  C24  O25   DOUB  N  N   15  
GKJ  C26  N28   SING  N  N   16  
GKJ  C26  O27   DOUB  N  N   17  
GKJ  C01  C12   SING  N  N   18  
GKJ  C01  N15   SING  N  N   19  
GKJ  C02  C16   SING  N  N   20  
GKJ  C02  C18   SING  N  N   21  
GKJ  C02  N35   SING  N  N   22  
GKJ  C03  C18   SING  N  N   23  
GKJ  C03  C19   SING  N  N   24  
GKJ  C04  C19   SING  N  N   25  
GKJ  C05  C06   SING  N  N   26  
GKJ  C06  C07   SING  N  N   27  
GKJ  C08  C09   SING  N  N   28  
GKJ  C09  N51   SING  Y  N   29  
GKJ  C12  O11   SING  N  N   30  
GKJ  C14  N15   SING  N  N   31  
GKJ  C16  N15   SING  N  N   32  
GKJ  C16  O17   DOUB  N  N   33  
GKJ  C32  C33   SING  N  N   34  
GKJ  C32  C34   SING  N  N   35  
GKJ  C32  C52   SING  N  N   36  
GKJ  C32  S29   SING  N  N   37  
GKJ  C33  C34   SING  N  N   38  
GKJ  C36  N35   SING  N  N   39  
GKJ  C36  O37   DOUB  N  N   40  
GKJ  C36  O38   SING  N  N   41  
GKJ  C39  C41   SING  N  N   42  
GKJ  C39  O38   SING  N  N   43  
GKJ  C40  C54   SING  N  N   44  
GKJ  C41  C53   SING  N  N   45  
GKJ  C43  C44   SING  Y  N   46  
GKJ  C43  C50   SING  Y  N   47  
GKJ  C43  N42   DOUB  Y  N   48  
GKJ  C44  C45   DOUB  Y  N   49  
GKJ  C45  C48   SING  Y  N   50  
GKJ  C45  O46   SING  N  N   51  
GKJ  C47  O46   SING  N  N   52  
GKJ  C48  C49   DOUB  Y  N   53  
GKJ  C49  C50   SING  Y  N   54  
GKJ  C50  N51   DOUB  Y  N   55  
GKJ  C53  C54   SING  N  N   56  
GKJ  N28  S29   SING  N  N   57  
GKJ  O30  S29   DOUB  N  N   58  
GKJ  O31  S29   DOUB  N  N   59  
GKJ  C13  H131  SING  N  N   60  
GKJ  C13  H132  SING  N  N   61  
GKJ  C20  H202  SING  N  N   62  
GKJ  C20  H201  SING  N  N   63  
GKJ  C21  H211  SING  N  N   64  
GKJ  C01  H011  SING  N  N   65  
GKJ  C01  H012  SING  N  N   66  
GKJ  C02  H021  SING  N  N   67  
GKJ  C03  H032  SING  N  N   68  
GKJ  C03  H031  SING  N  N   69  
GKJ  C04  H041  SING  N  N   70  
GKJ  C04  H042  SING  N  N   71  
GKJ  C05  H051  SING  N  N   72  
GKJ  C06  H061  SING  N  N   73  
GKJ  C07  H071  SING  N  N   74  
GKJ  C07  H072  SING  N  N   75  
GKJ  C08  H082  SING  N  N   76  
GKJ  C08  H081  SING  N  N   77  
GKJ  C08  H083  SING  N  N   78  
GKJ  C12  H121  SING  N  N   79  
GKJ  C14  H141  SING  N  N   80  
GKJ  C18  H182  SING  N  N   81  
GKJ  C18  H181  SING  N  N   82  
GKJ  C19  H192  SING  N  N   83  
GKJ  C19  H191  SING  N  N   84  
GKJ  C33  H331  SING  N  N   85  
GKJ  C33  H332  SING  N  N   86  
GKJ  C34  H341  SING  N  N   87  
GKJ  C34  H342  SING  N  N   88  
GKJ  C39  H1    SING  N  N   89  
GKJ  C39  H391  SING  N  N   90  
GKJ  C40  H401  SING  N  N   91  
GKJ  C40  H402  SING  N  N   92  
GKJ  C40  H2    SING  N  N   93  
GKJ  C41  H411  SING  N  N   94  
GKJ  C41  H412  SING  N  N   95  
GKJ  C44  H441  SING  N  N   96  
GKJ  C47  H472  SING  N  N   97  
GKJ  C47  H473  SING  N  N   98  
GKJ  C47  H471  SING  N  N   99  
GKJ  C48  H481  SING  N  N  100  
GKJ  C49  H491  SING  N  N  101  
GKJ  C52  H521  SING  N  N  102  
GKJ  C52  H523  SING  N  N  103  
GKJ  C52  H522  SING  N  N  104  
GKJ  C53  H532  SING  N  N  105  
GKJ  C53  H531  SING  N  N  106  
GKJ  C54  H541  SING  N  N  107  
GKJ  C54  H542  SING  N  N  108  
GKJ  N23  H231  SING  N  N  109  
GKJ  N28  H3    SING  N  N  110  
GKJ  N35  H351  SING  N  N  111  
#   #
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
GKJ  SMILES            ACDLabs               12.01  "c2(c(C)nc1c(cc(cc1)OC)n2)OC4CC5C(NC6(C(NS(C3(CC3)C)(=O)=O)=O)C(C=CCCCCCC(C(N5C4)=O)NC(=O)OCCCCC)C6)=O"  
GKJ  InChI             InChI                 1.03   "InChI=1S/C38H52N6O9S/c1-5-6-12-19-52-36(48)41-29-14-11-9-7-8-10-13-25-22-38(25,35(47)43-54(49,50)37(3)17-18-37)42-32(45)31-21-27(23-44(31)34(29)46)53-33-24(2)39-28-16-15-26(51-4)20-30(28)40-33/h10,13,15-16,20,25,27,29,31H,5-9,11-12,14,17-19,21-23H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b13-10-/t25-,27-,29+,31+,38-/m1/s1"  
GKJ  InChIKey          InChI                 1.03   XMVGSOUFSMLCKC-OJHKTYPMSA-N  
GKJ  SMILES_CANONICAL  CACTVS                3.385  "CCCCCOC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6"  
GKJ  SMILES            CACTVS                3.385  "CCCCCOC(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6"  
GKJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCCCOC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4c(nc5ccc(cc5n4)OC)C)C(=O)NS(=O)(=O)C6(CC6)C"  
GKJ  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCCCOC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)Oc4c(nc5ccc(cc5n4)OC)C)C(=O)NS(=O)(=O)C6(CC6)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
GKJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "pentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)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"  
GKJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "pentyl ~{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
GKJ  "Create component"  2018-05-24  RCSB  
GKJ  "Initial release"   2019-07-31  RCSB  
GKJ  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GKJ
_pdbx_chem_comp_synonyms.name        "P4-2 (JZ01-19)"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
