data_OLJ
#

_chem_comp.id                                   OLJ
_chem_comp.name                                 "(1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(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                              "C39 H50 N6 O9 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "P4-7 (NR03-77)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-28
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       778.914
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OLJ
_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       6PIV
_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
OLJ  C10   C1   C  0  1  N  N  N  -15.846  -20.515  15.786  -15.846  -20.515  15.786  C10   OLJ    1  
OLJ  C17   C2   C  0  1  N  N  N  -19.755  -17.229  13.911  -19.755  -17.229  13.911  C17   OLJ    2  
OLJ  C21   C3   C  0  1  Y  N  N  -13.840  -15.849  15.772  -13.840  -15.849  15.772  C21   OLJ    3  
OLJ  C24   C4   C  0  1  Y  N  N  -12.373  -13.415  14.916  -12.373  -13.415  14.916  C24   OLJ    4  
OLJ  C26   C5   C  0  1  Y  N  N  -14.115  -15.199  14.390  -14.115  -15.199  14.390  C26   OLJ    5  
OLJ  C28   C6   C  0  1  Y  N  N  -10.287  -12.182  16.823  -10.287  -12.182  16.823  C28   OLJ    6  
OLJ  C01   C7   C  0  1  N  N  S  -13.513  -19.505  15.811  -13.513  -19.505  15.811  C01   OLJ    7  
OLJ  C02   C8   C  0  1  N  N  N  -12.749  -18.585  16.822  -12.749  -18.585  16.822  C02   OLJ    8  
OLJ  C03   C9   C  0  1  N  N  R  -13.960  -17.704  17.294  -13.960  -17.704  17.294  C03   OLJ    9  
OLJ  C04   C10  C  0  1  N  N  N  -14.836  -18.644  17.653  -14.836  -18.644  17.653  C04   OLJ   10  
OLJ  C06   C11  C  0  1  N  N  N  -13.009  -20.975  15.666  -13.009  -20.975  15.666  C06   OLJ   11  
OLJ  C09   C12  C  0  1  N  N  R  -12.234  -22.786  13.955  -12.234  -22.786  13.955  C09   OLJ   12  
OLJ  C11   C13  C  0  1  N  N  S  -17.206  -20.573  16.490  -17.206  -20.573  16.490  C11   OLJ   13  
OLJ  C14   C14  C  0  1  N  N  N  -18.443  -18.839  15.107  -18.443  -18.839  15.107  C14   OLJ   14  
OLJ  C18   C15  C  0  1  N  N  N  -17.470  -21.998  17.005  -17.470  -21.998  17.005  C18   OLJ   15  
OLJ  C19   C16  C  0  1  N  N  N  -16.358  -22.452  18.004  -16.358  -22.452  18.004  C19   OLJ   16  
OLJ  C23   C17  C  0  1  Y  N  N  -12.116  -14.053  16.265  -12.116  -14.053  16.265  C23   OLJ   17  
OLJ  C27   C18  C  0  1  Y  N  N  -11.066  -13.441  17.237  -11.066  -13.441  17.237  C27   OLJ   18  
OLJ  C29   C19  C  0  1  Y  N  N  -10.546  -11.530  15.452  -10.546  -11.530  15.452  C29   OLJ   19  
OLJ  C30   C20  C  0  1  Y  N  N  -11.583  -12.135  14.495  -11.583  -12.135  14.495  C30   OLJ   20  
OLJ  C32   C21  C  0  1  N  N  N   -9.207  -12.273  18.934   -9.207  -12.273  18.934  C32   OLJ   21  
OLJ  C33   C22  C  0  1  N  N  N  -15.154  -15.810  13.433  -15.154  -15.810  13.433  C33   OLJ   22  
OLJ  C34   C23  C  0  1  N  N  N  -11.016  -23.338  14.739  -11.016  -23.338  14.739  C34   OLJ   23  
OLJ  C40   C24  C  0  1  N  N  N   -8.262  -22.169  17.776   -8.262  -22.169  17.776  C40   OLJ   24  
OLJ  C41   C25  C  0  1  N  N  N   -7.137  -21.253  17.288   -7.137  -21.253  17.288  C41   OLJ   25  
OLJ  C42   C26  C  0  1  N  N  N   -6.817  -22.444  18.199   -6.817  -22.444  18.199  C42   OLJ   26  
OLJ  C43   C27  C  0  1  N  N  N   -9.183  -21.586  18.870   -9.183  -21.586  18.870  C43   OLJ   27  
OLJ  C44   C28  C  0  1  N  N  S  -13.323  -23.876  13.926  -13.323  -23.876  13.926  C44   OLJ   28  
OLJ  C45   C29  C  0  1  N  N  N  -13.524  -25.316  14.443  -13.524  -25.316  14.443  C45   OLJ   29  
OLJ  C46   C30  C  0  1  N  N  N  -14.441  -25.644  15.368  -14.441  -25.644  15.368  C46   OLJ   30  
OLJ  C47   C31  C  0  1  N  N  N  -15.393  -24.605  16.009  -15.393  -24.605  16.009  C47   OLJ   31  
OLJ  C48   C32  C  0  1  N  N  N  -15.287  -24.719  17.558  -15.287  -24.719  17.558  C48   OLJ   32  
OLJ  C49   C33  C  0  1  N  N  N  -12.425  -23.639  12.704  -12.425  -23.639  12.704  C49   OLJ   33  
OLJ  C50   C34  C  0  1  N  N  N  -16.485  -23.991  18.226  -16.485  -23.991  18.226  C50   OLJ   34  
OLJ  C51   C35  C  0  1  N  N  N  -18.706  -16.562  12.822  -18.706  -16.562  12.822  C51   OLJ   35  
OLJ  C52   C36  C  0  1  N  N  R  -19.061  -17.176  11.610  -19.061  -17.176  11.610  C52   OLJ   36  
OLJ  C53   C37  C  0  1  N  N  S  -20.607  -17.473  11.737  -20.607  -17.473  11.737  C53   OLJ   37  
OLJ  C54   C38  C  0  1  N  N  N  -20.968  -17.162  13.294  -20.968  -17.162  13.294  C54   OLJ   38  
OLJ  C55   C39  C  0  1  N  N  N  -19.672  -18.462  10.956  -19.672  -18.462  10.956  C55   OLJ   39  
OLJ  N05   N1   N  0  1  N  N  N  -14.764  -19.630  16.317  -14.764  -19.630  16.317  N05   OLJ   40  
OLJ  N08   N2   N  0  1  N  N  N  -12.660  -21.411  14.299  -12.660  -21.411  14.299  N08   OLJ   41  
OLJ  N13   N3   N  0  1  N  N  N  -18.248  -20.234  15.540  -18.248  -20.234  15.540  N13   OLJ   42  
OLJ  N22   N4   N  0  1  Y  N  N  -12.854  -15.267  16.675  -12.854  -15.267  16.675  N22   OLJ   43  
OLJ  N25   N5   N  0  1  Y  N  N  -13.376  -13.999  13.993  -13.376  -13.999  13.993  N25   OLJ   44  
OLJ  N35   N6   N  0  1  N  N  N  -10.279  -22.531  15.716  -10.279  -22.531  15.716  N35   OLJ   45  
OLJ  O07   O1   O  0  1  N  N  N  -12.947  -21.705  16.598  -12.947  -21.705  16.598  O07   OLJ   46  
OLJ  O12   O2   O  0  1  N  N  N  -15.651  -21.177  14.819  -15.651  -21.177  14.819  O12   OLJ   47  
OLJ  O15   O3   O  0  1  N  N  N  -19.430  -18.584  14.114  -19.430  -18.584  14.114  O15   OLJ   48  
OLJ  O16   O4   O  0  1  N  N  N  -17.796  -17.960  15.579  -17.796  -17.960  15.579  O16   OLJ   49  
OLJ  O20   O5   O  0  1  N  N  N  -14.563  -17.009  16.155  -14.563  -17.009  16.155  O20   OLJ   50  
OLJ  O31   O6   O  0  1  N  N  N   -9.334  -11.617  17.691   -9.334  -11.617  17.691  O31   OLJ   51  
OLJ  O36   O7   O  0  1  N  N  N  -10.641  -24.450  14.542  -10.641  -24.450  14.542  O36   OLJ   52  
OLJ  O38   O8   O  0  1  N  N  N   -9.344  -24.573  17.083   -9.344  -24.573  17.083  O38   OLJ   53  
OLJ  O39   O9   O  0  1  N  N  N   -7.927  -23.713  15.524   -7.927  -23.713  15.524  O39   OLJ   54  
OLJ  S37   S1   S  0  1  N  N  N   -8.945  -23.288  16.495   -8.945  -23.288  16.495  S37   OLJ   55  
OLJ  H171  H1   H  0  0  N  N  N  -19.715  -16.647  14.844  -19.715  -16.647  14.844  H171  OLJ   56  
OLJ  H011  H2   H  0  0  N  N  N  -13.513  -19.026  14.821  -13.513  -19.026  14.821  H011  OLJ   57  
OLJ  H022  H3   H  0  0  N  N  N  -12.305  -19.157  17.650  -12.305  -19.157  17.650  H022  OLJ   58  
OLJ  H021  H4   H  0  0  N  N  N  -11.968  -17.987  16.330  -11.968  -17.987  16.330  H021  OLJ   59  
OLJ  H031  H5   H  0  0  N  N  N  -13.659  -17.017  18.099  -13.659  -17.017  18.099  H031  OLJ   60  
OLJ  H041  H6   H  0  0  N  N  N  -15.844  -18.228  17.800  -15.844  -18.228  17.800  H041  OLJ   61  
OLJ  H042  H7   H  0  0  N  N  N  -14.520  -19.170  18.566  -14.520  -19.170  18.566  H042  OLJ   62  
OLJ  H111  H8   H  0  0  N  N  N  -17.211  -19.871  17.337  -17.211  -19.871  17.337  H111  OLJ   63  
OLJ  H181  H9   H  0  0  N  N  N  -18.443  -22.020  17.517  -18.443  -22.020  17.517  H181  OLJ   64  
OLJ  H182  H10  H  0  0  N  N  N  -17.489  -22.691  16.151  -17.490  -22.691  16.151  H182  OLJ   65  
OLJ  H192  H11  H  0  0  N  N  N  -15.367  -22.218  17.587  -15.367  -22.219  17.587  H192  OLJ   66  
OLJ  H191  H12  H  0  0  N  N  N  -16.485  -21.928  18.963  -16.485  -21.928  18.963  H191  OLJ   67  
OLJ  H271  H13  H  0  0  N  N  N  -10.885  -13.899  18.198  -10.885  -13.899  18.198  H271  OLJ   68  
OLJ  H291  H14  H  0  0  N  N  N   -9.997  -10.646  15.163   -9.997  -10.646  15.163  H291  OLJ   69  
OLJ  H301  H15  H  0  0  N  N  N  -11.766  -11.677  13.534  -11.766  -11.677  13.534  H301  OLJ   70  
OLJ  H321  H16  H  0  0  N  N  N   -8.444  -11.764  19.542   -8.444  -11.764  19.542  H321  OLJ   71  
OLJ  H323  H17  H  0  0  N  N  N  -10.172  -12.249  19.462  -10.172  -12.249  19.462  H323  OLJ   72  
OLJ  H322  H18  H  0  0  N  N  N   -8.906  -13.318  18.768   -8.906  -13.318  18.768  H322  OLJ   73  
OLJ  H332  H19  H  0  0  N  N  N  -15.200  -15.212  12.511  -15.200  -15.212  12.511  H332  OLJ   74  
OLJ  H331  H20  H  0  0  N  N  N  -14.863  -16.842  13.187  -14.863  -16.842  13.187  H331  OLJ   75  
OLJ  H333  H21  H  0  0  N  N  N  -16.142  -15.813  13.918  -16.142  -15.813  13.918  H333  OLJ   76  
OLJ  H411  H22  H  0  0  N  N  N   -6.832  -21.271  16.231   -6.832  -21.271  16.231  H411  OLJ   77  
OLJ  H412  H23  H  0  0  N  N  N   -7.056  -20.227  17.675   -7.056  -20.227  17.675  H412  OLJ   78  
OLJ  H421  H24  H  0  0  N  N  N   -6.282  -23.317  17.796   -6.282  -23.317  17.796  H421  OLJ   79  
OLJ  H422  H25  H  0  0  N  N  N   -6.506  -22.272  19.240   -6.506  -22.272  19.240  H422  OLJ   80  
OLJ  H433  H26  H  0  0  N  N  N   -8.595  -20.943  19.541   -8.595  -20.943  19.541  H433  OLJ   81  
OLJ  H432  H27  H  0  0  N  N  N   -9.981  -20.992  18.400   -9.981  -20.992  18.399  H432  OLJ   82  
OLJ  H431  H28  H  0  0  N  N  N   -9.630  -22.408  19.449   -9.630  -22.408  19.449  H431  OLJ   83  
OLJ  H441  H29  H  0  0  N  N  N  -14.304  -23.408  13.757  -14.304  -23.408  13.757  H441  OLJ   84  
OLJ  H451  H30  H  0  0  N  N  N  -12.897  -26.098  14.042  -12.897  -26.098  14.042  H451  OLJ   85  
OLJ  H461  H31  H  0  0  N  N  N  -14.517  -26.676  15.678  -14.517  -26.676  15.678  H461  OLJ   86  
OLJ  H471  H32  H  0  0  N  N  N  -15.103  -23.592  15.692  -15.103  -23.592  15.692  H471  OLJ   87  
OLJ  H472  H33  H  0  0  N  N  N  -16.427  -24.806  15.693  -16.427  -24.806  15.693  H472  OLJ   88  
OLJ  H481  H34  H  0  0  N  N  N  -15.298  -25.780  17.847  -15.298  -25.780  17.847  H481  OLJ   89  
OLJ  H482  H35  H  0  0  N  N  N  -14.347  -24.257  17.894  -14.347  -24.257  17.894  H482  OLJ   90  
OLJ  H491  H36  H  0  0  N  N  N  -11.666  -24.386  12.428  -11.666  -24.386  12.428  H491  OLJ   91  
OLJ  H492  H37  H  0  0  N  N  N  -12.846  -23.190  11.793  -12.846  -23.190  11.792  H492  OLJ   92  
OLJ  H501  H38  H  0  0  N  N  N  -17.425  -24.348  17.779  -17.425  -24.348  17.779  H501  OLJ   93  
OLJ  H502  H39  H  0  0  N  N  N  -16.487  -24.205  19.305  -16.487  -24.205  19.305  H502  OLJ   94  
OLJ  H511  H40  H  0  0  N  N  N  -17.664  -16.791  13.089  -17.664  -16.791  13.089  H511  OLJ   95  
OLJ  H512  H41  H  0  0  N  N  N  -18.839  -15.472  12.765  -18.839  -15.472  12.765  H512  OLJ   96  
OLJ  H521  H42  H  0  0  N  N  N  -18.954  -16.437  10.802  -18.954  -16.437  10.802  H521  OLJ   97  
OLJ  H531  H43  H  0  0  N  N  N  -21.202  -16.845  11.058  -21.202  -16.845  11.058  H531  OLJ   98  
OLJ  H542  H44  H  0  0  N  N  N  -21.413  -16.162  13.404  -21.413  -16.162  13.404  H542  OLJ   99  
OLJ  H541  H45  H  0  0  N  N  N  -21.659  -17.917  13.698  -21.659  -17.917  13.698  H541  OLJ  100  
OLJ  H551  H46  H  0  0  N  N  N  -19.746  -18.538   9.861  -19.746  -18.538   9.861  H551  OLJ  101  
OLJ  H552  H47  H  0  0  N  N  N  -19.446  -19.452  11.378  -19.446  -19.452  11.378  H552  OLJ  102  
OLJ  H081  H48  H  0  0  N  N  N  -12.715  -20.737  13.562  -12.715  -20.737  13.562  H081  OLJ  103  
OLJ  H131  H49  H  0  0  N  N  N  -18.839  -20.953  15.176  -18.839  -20.953  15.175  H131  OLJ  104  
OLJ  H351  H50  H  0  0  N  N  N  -10.539  -21.587  15.920  -10.539  -21.587  15.920  H351  OLJ  105  
#   #
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
OLJ  C55  C52   SING  N  N    1  
OLJ  C55  C53   SING  N  N    2  
OLJ  C52  C53   SING  N  N    3  
OLJ  C52  C51   SING  N  N    4  
OLJ  C53  C54   SING  N  N    5  
OLJ  C49  C44   SING  N  N    6  
OLJ  C49  C09   SING  N  N    7  
OLJ  C51  C17   SING  N  N    8  
OLJ  C54  C17   SING  N  N    9  
OLJ  C33  C26   SING  N  N   10  
OLJ  C17  O15   SING  N  N   11  
OLJ  C44  C09   SING  N  N   12  
OLJ  C44  C45   SING  N  N   13  
OLJ  C09  N08   SING  N  N   14  
OLJ  C09  C34   SING  N  N   15  
OLJ  N25  C26   DOUB  Y  N   16  
OLJ  N25  C24   SING  Y  N   17  
OLJ  O15  C14   SING  N  N   18  
OLJ  N08  C06   SING  N  N   19  
OLJ  C26  C21   SING  Y  N   20  
OLJ  C45  C46   DOUB  N  Z   21  
OLJ  C30  C24   DOUB  Y  N   22  
OLJ  C30  C29   SING  Y  N   23  
OLJ  O36  C34   DOUB  N  N   24  
OLJ  C34  N35   SING  N  N   25  
OLJ  O12  C10   DOUB  N  N   26  
OLJ  C24  C23   SING  Y  N   27  
OLJ  C14  N13   SING  N  N   28  
OLJ  C14  O16   DOUB  N  N   29  
OLJ  C46  C47   SING  N  N   30  
OLJ  C29  C28   DOUB  Y  N   31  
OLJ  O39  S37   DOUB  N  N   32  
OLJ  N13  C11   SING  N  N   33  
OLJ  C06  C01   SING  N  N   34  
OLJ  C06  O07   DOUB  N  N   35  
OLJ  N35  S37   SING  N  N   36  
OLJ  C21  O20   SING  N  N   37  
OLJ  C21  N22   DOUB  Y  N   38  
OLJ  C10  N05   SING  N  N   39  
OLJ  C10  C11   SING  N  N   40  
OLJ  C01  N05   SING  N  N   41  
OLJ  C01  C02   SING  N  N   42  
OLJ  C47  C48   SING  N  N   43  
OLJ  O20  C03   SING  N  N   44  
OLJ  C23  N22   SING  Y  N   45  
OLJ  C23  C27   DOUB  Y  N   46  
OLJ  N05  C04   SING  N  N   47  
OLJ  C11  C18   SING  N  N   48  
OLJ  S37  O38   DOUB  N  N   49  
OLJ  S37  C40   SING  N  N   50  
OLJ  C02  C03   SING  N  N   51  
OLJ  C28  C27   SING  Y  N   52  
OLJ  C28  O31   SING  N  N   53  
OLJ  C18  C19   SING  N  N   54  
OLJ  C41  C40   SING  N  N   55  
OLJ  C41  C42   SING  N  N   56  
OLJ  C03  C04   SING  N  N   57  
OLJ  C48  C50   SING  N  N   58  
OLJ  O31  C32   SING  N  N   59  
OLJ  C40  C42   SING  N  N   60  
OLJ  C40  C43   SING  N  N   61  
OLJ  C19  C50   SING  N  N   62  
OLJ  C17  H171  SING  N  N   63  
OLJ  C01  H011  SING  N  N   64  
OLJ  C02  H022  SING  N  N   65  
OLJ  C02  H021  SING  N  N   66  
OLJ  C03  H031  SING  N  N   67  
OLJ  C04  H041  SING  N  N   68  
OLJ  C04  H042  SING  N  N   69  
OLJ  C11  H111  SING  N  N   70  
OLJ  C18  H181  SING  N  N   71  
OLJ  C18  H182  SING  N  N   72  
OLJ  C19  H192  SING  N  N   73  
OLJ  C19  H191  SING  N  N   74  
OLJ  C27  H271  SING  N  N   75  
OLJ  C29  H291  SING  N  N   76  
OLJ  C30  H301  SING  N  N   77  
OLJ  C32  H321  SING  N  N   78  
OLJ  C32  H323  SING  N  N   79  
OLJ  C32  H322  SING  N  N   80  
OLJ  C33  H332  SING  N  N   81  
OLJ  C33  H331  SING  N  N   82  
OLJ  C33  H333  SING  N  N   83  
OLJ  C41  H411  SING  N  N   84  
OLJ  C41  H412  SING  N  N   85  
OLJ  C42  H421  SING  N  N   86  
OLJ  C42  H422  SING  N  N   87  
OLJ  C43  H433  SING  N  N   88  
OLJ  C43  H432  SING  N  N   89  
OLJ  C43  H431  SING  N  N   90  
OLJ  C44  H441  SING  N  N   91  
OLJ  C45  H451  SING  N  N   92  
OLJ  C46  H461  SING  N  N   93  
OLJ  C47  H471  SING  N  N   94  
OLJ  C47  H472  SING  N  N   95  
OLJ  C48  H481  SING  N  N   96  
OLJ  C48  H482  SING  N  N   97  
OLJ  C49  H491  SING  N  N   98  
OLJ  C49  H492  SING  N  N   99  
OLJ  C50  H501  SING  N  N  100  
OLJ  C50  H502  SING  N  N  101  
OLJ  C51  H511  SING  N  N  102  
OLJ  C51  H512  SING  N  N  103  
OLJ  C52  H521  SING  N  N  104  
OLJ  C53  H531  SING  N  N  105  
OLJ  C54  H542  SING  N  N  106  
OLJ  C54  H541  SING  N  N  107  
OLJ  C55  H551  SING  N  N  108  
OLJ  C55  H552  SING  N  N  109  
OLJ  N08  H081  SING  N  N  110  
OLJ  N13  H131  SING  N  N  111  
OLJ  N35  H351  SING  N  N  112  
#   #
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
OLJ  SMILES            ACDLabs               12.01  "C5(N1C(CC(C1)Oc3nc2c(ccc(c2)OC)nc3C)C(=O)NC8(C(NS(C4(CC4)C)(=O)=O)=O)C(C=CCCCCCC5NC(=O)OC6CC7C(C6)C7)C8)=O"  
OLJ  InChI             InChI                 1.03   "InChI=1S/C39H50N6O9S/c1-22-34(41-31-18-26(52-3)11-12-29(31)40-22)53-28-19-32-33(46)43-39(36(48)44-55(50,51)38(2)13-14-38)20-25(39)9-7-5-4-6-8-10-30(35(47)45(32)21-28)42-37(49)54-27-16-23-15-24(23)17-27/h7,9,11-12,18,23-25,27-28,30,32H,4-6,8,10,13-17,19-21H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b9-7-/t23-,24+,25-,27+,28-,30+,32+,39-/m1/s1"  
OLJ  InChIKey          InChI                 1.03   MKIVCMAHUCRSFE-BGDMHFRTSA-N  
OLJ  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)OC7C[C@H]8C[C@H]8C7)nc2c1"  
OLJ  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)OC7C[CH]8C[CH]8C7)nc2c1"  
OLJ  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)OC6C[C@H]7C[C@H]7C6)C(=O)NS(=O)(=O)C8(CC8)C"  
OLJ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6CC7CC7C6)C(=O)NS(=O)(=O)C8(CC8)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
OLJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(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"  
OLJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(1~{R},5~{S})-3-bicyclo[3.1.0]hexanyl] ~{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
OLJ  "Create component"  2019-06-28  RCSB  
OLJ  "Initial release"   2020-03-04  RCSB  
OLJ  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OLJ
_pdbx_chem_comp_synonyms.name        "P4-7 (NR03-77)"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
