data_GXO
#

_chem_comp.id                                   GXO
_chem_comp.name                                 "[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C40 H51 F4 N5 O9 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-06
_chem_comp.pdbx_modified_date                   2020-12-11
_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                       853.920
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GXO
_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       7D5L
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
GXO  C13  C1   C  0  1  Y  N  N  -0.021  -3.771  -13.325   6.187  -3.197   1.091  C13  GXO    1  
GXO  C17  C2   C  0  1  Y  N  N   2.359  -3.505  -13.453   4.562  -3.068   2.831  C17  GXO    2  
GXO  C15  C3   C  0  1  Y  N  N   1.284  -4.321  -13.282   5.852  -3.279   2.458  C15  GXO    3  
GXO  C20  C4   C  0  1  Y  N  N   1.051  -1.661  -13.711   3.847  -2.704   0.653  C20  GXO    4  
GXO  C22  C5   C  0  1  N  N  R   2.001   0.573  -14.006   1.544  -2.210   0.364  C22  GXO    5  
GXO  C24  C6   C  0  1  N  N  N   2.364   1.017  -12.597   0.449  -2.628  -0.636  C24  GXO    6  
GXO  C11  C7   C  0  1  Y  N  N  -1.184  -4.574  -13.178   7.493  -3.403   0.631  C11  GXO    7  
GXO  C34  C8   C  0  1  N  N  N   2.162   4.543   -8.403  -4.732  -0.997  -0.821  C34  GXO    8  
GXO  C27  C9   C  0  1  N  N  S   1.177   1.934  -12.244  -0.306  -1.326  -0.949  C27  GXO    9  
GXO  C33  C10  C  0  1  N  N  R   0.896   4.103   -9.148  -3.931  -0.805  -2.082  C33  GXO   10  
GXO  F1   F1   F  0  1  N  N  N  -3.790  -2.135  -13.597   7.031  -2.927  -2.938  F1   GXO   11  
GXO  C2   C11  C  0  1  Y  N  N  -2.544  -2.647  -13.478   6.740  -3.012  -1.621  C2   GXO   12  
GXO  C3   C12  C  0  1  Y  N  N  -1.486  -1.828  -13.594   5.458  -2.813  -1.202  C3   GXO   13  
GXO  C5   C13  C  0  1  Y  N  N  -2.427  -4.014  -13.270   7.758  -3.310  -0.707  C5   GXO   14  
GXO  O6   O1   O  0  1  N  N  N  -3.614  -4.704  -13.237   9.025  -3.509  -1.156  O6   GXO   15  
GXO  C7   C14  C  0  1  N  N  N  -3.578  -6.120  -13.115  10.020  -3.810  -0.176  C7   GXO   16  
GXO  C14  C15  C  0  1  Y  N  N  -0.172  -2.368  -13.538   5.155  -2.901   0.164  C14  GXO   17  
GXO  N19  N1   N  0  1  Y  N  N   2.267  -2.181  -13.672   3.612  -2.787   1.947  N19  GXO   18  
GXO  O21  O2   O  0  1  N  N  N   0.852  -0.351  -13.981   2.838  -2.414  -0.204  O21  GXO   19  
GXO  C29  C16  C  0  1  N  N  N   1.582   3.045  -11.282  -1.785  -1.571  -1.112  C29  GXO   20  
GXO  O30  O3   O  0  1  N  N  N   2.257   3.997  -11.673  -2.294  -2.489  -0.509  O30  GXO   21  
GXO  N31  N2   N  0  1  N  N  N   1.047   2.965  -10.053  -2.480  -0.788  -1.952  N31  GXO   22  
GXO  N35  N3   N  0  1  N  N  N   3.335   3.852   -8.602  -4.678  -2.170  -0.160  N35  GXO   23  
GXO  S37  S1   S  0  1  N  N  N   4.710   4.252   -7.857  -5.646  -2.422   1.160  S37  GXO   24  
GXO  O38  O4   O  0  1  N  N  N   4.499   4.049   -6.459  -5.418  -1.287   1.984  O38  GXO   25  
GXO  C39  C17  C  0  1  N  N  N   5.999   3.090   -8.382  -7.333  -2.397   0.495  C39  GXO   26  
GXO  C40  C18  C  0  1  N  N  N   6.238   3.050   -9.881  -7.568  -1.436  -0.673  C40  GXO   27  
GXO  C44  C19  C  0  1  N  N  N   6.327   1.858   -7.560  -8.485  -2.605   1.481  C44  GXO   28  
GXO  C47  C20  C  0  1  N  N  N   7.255   3.048   -7.533  -8.112  -3.714   0.494  C47  GXO   29  
GXO  O50  O5   O  0  1  N  N  N   5.082   5.554   -8.345  -5.304  -3.729   1.601  O50  GXO   30  
GXO  O51  O6   O  0  1  N  N  N   2.127   5.491   -7.626  -5.427  -0.095  -0.401  O51  GXO   31  
GXO  C52  C21  C  0  1  N  N  S  -0.074   5.192   -9.620  -4.509   0.191  -3.104  C52  GXO   32  
GXO  C54  C22  C  0  1  N  N  N  -0.404   4.336   -8.432  -4.551  -1.315  -3.389  C54  GXO   33  
GXO  C57  C23  C  0  1  N  N  N   0.277   6.633   -9.400  -5.786   0.898  -2.743  C57  GXO   34  
GXO  C59  C24  C  0  1  N  N  N   0.390   7.571  -10.320  -5.714   2.121  -2.258  C59  GXO   35  
GXO  C61  C25  C  0  1  N  N  N   0.184   7.414  -11.795  -4.364   2.777  -2.115  C61  GXO   36  
GXO  C64  C26  C  0  1  N  N  N   1.521   7.475  -12.549  -4.396   3.857  -1.036  C64  GXO   37  
GXO  C67  C27  C  0  1  N  N  R   1.494   7.367  -14.088  -3.831   3.315   0.285  C67  GXO   38  
GXO  C69  C28  C  0  1  N  N  N   2.841   7.813  -14.656  -4.761   2.208   0.784  C69  GXO   39  
GXO  C73  C29  C  0  1  N  N  N   1.201   5.948  -14.586  -2.431   2.770   0.044  C73  GXO   40  
GXO  C76  C30  C  0  1  N  N  R  -0.246   5.607  -14.966  -1.501   2.888   1.234  C76  GXO   41  
GXO  C78  C31  C  0  1  N  N  N  -0.653   6.249  -16.317  -2.228   2.736   2.565  C78  GXO   42  
GXO  C81  C32  C  0  1  N  N  N   0.099   5.720  -17.537  -1.280   3.101   3.709  C81  GXO   43  
GXO  C85  C33  C  0  1  N  N  S  -0.492   4.089  -14.955  -0.371   1.857   1.153  C85  GXO   44  
GXO  C87  C34  C  0  1  N  N  N  -0.146   3.471  -13.597  -0.863   0.520   0.682  C87  GXO   45  
GXO  O88  O7   O  0  1  N  N  N  -0.725   3.862  -12.592  -2.033   0.215   0.828  O88  GXO   46  
GXO  N89  N4   N  0  1  N  N  N   0.783   2.494  -13.548  -0.046  -0.405   0.158  N89  GXO   47  
GXO  C90  C35  C  0  1  N  N  N   1.521   1.865  -14.653   1.312  -0.715   0.640  C90  GXO   48  
GXO  N93  N5   N  0  1  N  N  N  -1.888   3.777  -15.197   0.661   2.346   0.234  N93  GXO   49  
GXO  C95  C36  C  0  1  N  N  N  -2.245   2.667  -15.856   1.655   3.132   0.694  C95  GXO   50  
GXO  O96  O8   O  0  1  N  N  N  -1.465   1.845  -16.295   1.747   3.362   1.884  O96  GXO   51  
GXO  O97  O9   O  0  1  N  N  N  -3.589   2.616  -15.952   2.545   3.664  -0.165  O97  GXO   52  
GXO  C98  C37  C  0  1  N  N  N  -4.275   1.429  -16.469   3.621   4.454   0.405  C98  GXO   53  
GXO  C99  C38  C  0  1  N  N  N  -4.039   1.371  -17.980   3.035   5.676   1.117  C99  GXO   54  
GXO  CA3  C39  C  0  1  N  N  N  -3.957   0.104  -15.805   4.400   3.604   1.411  CA3  GXO   55  
GXO  CA7  C40  C  0  1  N  N  N  -5.796   1.810  -16.102   4.562   4.916  -0.710  CA7  GXO   56  
GXO  FA8  F2   F  0  1  N  N  N  -6.035   1.908  -14.794   3.849   5.693  -1.629  FA8  GXO   57  
GXO  FA9  F3   F  0  1  N  N  N  -6.087   2.986  -16.638   5.598   5.677  -0.160  FA9  GXO   58  
GXO  FB0  F4   F  0  1  N  N  N  -6.665   0.919  -16.588   5.097   3.799  -1.360  FB0  GXO   59  
GXO  H1   H1   H  0  1  N  N  N   3.344  -3.946  -13.410   4.301  -3.130   3.877  H1   GXO   60  
GXO  H2   H2   H  0  1  N  N  N   1.424  -5.379  -13.115   6.608  -3.507   3.196  H2   GXO   61  
GXO  H3   H3   H  0  1  N  N  N   2.868   0.151  -14.536   1.444  -2.774   1.291  H3   GXO   62  
GXO  H4   H4   H  0  1  N  N  N   2.427   0.160  -11.910   0.905  -3.022  -1.539  H4   GXO   63  
GXO  H5   H5   H  0  1  N  N  N   3.315   1.569  -12.583  -0.215  -3.362  -0.179  H5   GXO   64  
GXO  H6   H6   H  0  1  N  N  N  -1.085  -5.633  -12.992   8.286  -3.632   1.328  H6   GXO   65  
GXO  H7   H7   H  0  1  N  N  N   0.360   1.338  -11.811   0.094  -0.891  -1.868  H7   GXO   66  
GXO  H8   H8   H  0  1  N  N  N  -1.632  -0.766  -13.729   4.681  -2.588  -1.918  H8   GXO   67  
GXO  H9   H9   H  0  1  N  N  N  -4.605  -6.514  -13.104  10.984  -3.946  -0.667  H9   GXO   68  
GXO  H10  H10  H  0  1  N  N  N  -3.031  -6.548  -13.968  10.088  -2.989   0.537  H10  GXO   69  
GXO  H11  H11  H  0  1  N  N  N  -3.070  -6.394  -12.179   9.748  -4.726   0.349  H11  GXO   70  
GXO  H12  H12  H  0  1  N  N  N   0.732   2.070   -9.737  -1.967  -0.182  -2.534  H12  GXO   71  
GXO  H13  H13  H  0  1  N  N  N   3.336   3.074   -9.231  -4.072  -2.866  -0.457  H13  GXO   72  
GXO  H14  H14  H  0  1  N  N  N   7.032   2.323  -10.107  -6.671  -1.387  -1.289  H14  GXO   73  
GXO  H15  H15  H  0  1  N  N  N   5.311   2.752  -10.392  -8.404  -1.793  -1.275  H15  GXO   74  
GXO  H16  H16  H  0  1  N  N  N   6.545   4.047  -10.230  -7.798  -0.443  -0.285  H16  GXO   75  
GXO  H17  H17  H  0  1  N  N  N   5.723   1.612   -6.674  -8.228  -2.758   2.529  H17  GXO   76  
GXO  H18  H18  H  0  1  N  N  N   6.638   0.930   -8.061  -9.409  -2.058   1.298  H18  GXO   77  
GXO  H19  H19  H  0  1  N  N  N   8.242   2.986   -8.015  -8.792  -3.896  -0.338  H19  GXO   78  
GXO  H20  H20  H  0  1  N  N  N   7.327   3.668   -6.627  -7.611  -4.595   0.893  H20  GXO   79  
GXO  H21  H21  H  0  1  N  N  N  -0.624   4.965  -10.545  -3.783   0.781  -3.667  H21  GXO   80  
GXO  H22  H22  H  0  1  N  N  N  -0.401   4.776   -7.424  -3.872  -1.704  -4.143  H22  GXO   81  
GXO  H23  H23  H  0  1  N  N  N  -1.208   3.589   -8.504  -5.520  -1.807  -3.325  H23  GXO   82  
GXO  H24  H24  H  0  1  N  N  N   0.456   6.935   -8.379  -6.744   0.432  -2.892  H24  GXO   83  
GXO  H25  H25  H  0  1  N  N  N   0.660   8.557   -9.973  -6.613   2.646  -1.971  H25  GXO   84  
GXO  H26  H26  H  0  1  N  N  N  -0.469   8.223  -12.155  -3.619   2.026  -1.862  H26  GXO   85  
GXO  H27  H27  H  0  1  N  N  N  -0.294   6.443  -11.990  -4.090   3.229  -3.073  H27  GXO   86  
GXO  H28  H28  H  0  1  N  N  N   2.145   6.650  -12.175  -3.788   4.705  -1.364  H28  GXO   87  
GXO  H29  H29  H  0  1  N  N  N   1.994   8.436  -12.297  -5.414   4.191  -0.881  H29  GXO   88  
GXO  H30  H30  H  0  1  N  N  N   0.712   8.040  -14.470  -3.796   4.141   0.996  H30  GXO   89  
GXO  H31  H31  H  0  1  N  N  N   3.067   8.832  -14.308  -4.652   1.328   0.150  H31  GXO   90  
GXO  H32  H32  H  0  1  N  N  N   3.629   7.125  -14.314  -4.502   1.951   1.811  H32  GXO   91  
GXO  H33  H33  H  0  1  N  N  N   2.797   7.803  -15.755  -5.793   2.557   0.747  H33  GXO   92  
GXO  H34  H34  H  0  1  N  N  N   1.504   5.252  -13.790  -2.485   1.759  -0.346  H34  GXO   93  
GXO  H35  H35  H  0  1  N  N  N   1.823   5.778  -15.477  -1.987   3.372  -0.784  H35  GXO   94  
GXO  H36  H36  H  0  1  N  N  N  -0.896   6.045  -14.194  -1.028   3.892   1.200  H36  GXO   95  
GXO  H37  H37  H  0  1  N  N  N  -0.472   7.332  -16.248  -3.093   3.399   2.585  H37  GXO   96  
GXO  H38  H38  H  0  1  N  N  N  -1.726   6.066  -16.472  -2.559   1.704   2.683  H38  GXO   97  
GXO  H39  H39  H  0  1  N  N  N  -0.259   6.235  -18.441  -0.992   4.149   3.622  H39  GXO   98  
GXO  H40  H40  H  0  1  N  N  N   1.176   5.905  -17.412  -1.782   2.941   4.663  H40  GXO   99  
GXO  H41  H41  H  0  1  N  N  N  -0.078   4.639  -17.636  -0.389   2.475   3.657  H41  GXO  100  
GXO  H42  H42  H  0  1  N  N  N   0.136   3.623  -15.728   0.068   1.746   2.151  H42  GXO  101  
GXO  H43  H43  H  0  1  N  N  N   2.366   2.489  -14.977   1.390  -0.512   1.698  H43  GXO  102  
GXO  H44  H44  H  0  1  N  N  N   0.863   1.664  -15.511   2.039  -0.124   0.083  H44  GXO  103  
GXO  H45  H45  H  0  1  N  N  N  -2.596   4.401  -14.866   0.630   2.103  -0.704  H45  GXO  104  
GXO  H46  H46  H  0  1  N  N  N  -2.989   1.108  -18.178   2.480   6.281   0.400  H46  GXO  105  
GXO  H47  H47  H  0  1  N  N  N  -4.698   0.610  -18.425   2.365   5.347   1.911  H47  GXO  106  
GXO  H48  H48  H  0  1  N  N  N  -4.261   2.353  -18.424   3.842   6.269   1.545  H48  GXO  107  
GXO  H49  H49  H  0  1  N  N  N  -4.138   0.183  -14.723   5.162   4.218   1.892  H49  GXO  108  
GXO  H50  H50  H  0  1  N  N  N  -4.601  -0.682  -16.228   3.717   3.216   2.165  H50  GXO  109  
GXO  H51  H51  H  0  1  N  N  N  -2.902  -0.151  -15.983   4.878   2.774   0.891  H51  GXO  110  
#   #
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
GXO  C99  C98  SING  N  N    1  
GXO  C81  C78  SING  N  N    2  
GXO  FA9  CA7  SING  N  N    3  
GXO  FB0  CA7  SING  N  N    4  
GXO  C98  CA7  SING  N  N    5  
GXO  C98  O97  SING  N  N    6  
GXO  C98  CA3  SING  N  N    7  
GXO  C78  C76  SING  N  N    8  
GXO  O96  C95  DOUB  N  N    9  
GXO  CA7  FA8  SING  N  N   10  
GXO  O97  C95  SING  N  N   11  
GXO  C95  N93  SING  N  N   12  
GXO  N93  C85  SING  N  N   13  
GXO  C76  C85  SING  N  N   14  
GXO  C76  C73  SING  N  N   15  
GXO  C85  C87  SING  N  N   16  
GXO  C69  C67  SING  N  N   17  
GXO  C90  C22  SING  N  N   18  
GXO  C90  N89  SING  N  N   19  
GXO  C73  C67  SING  N  N   20  
GXO  C67  C64  SING  N  N   21  
GXO  C22  O21  SING  N  N   22  
GXO  C22  C24  SING  N  N   23  
GXO  O21  C20  SING  N  N   24  
GXO  C20  N19  DOUB  Y  N   25  
GXO  C20  C14  SING  Y  N   26  
GXO  N19  C17  SING  Y  N   27  
GXO  C87  N89  SING  N  N   28  
GXO  C87  O88  DOUB  N  N   29  
GXO  F1   C2   SING  N  N   30  
GXO  C3   C14  SING  Y  N   31  
GXO  C3   C2   DOUB  Y  N   32  
GXO  N89  C27  SING  N  N   33  
GXO  C14  C13  DOUB  Y  N   34  
GXO  C2   C5   SING  Y  N   35  
GXO  C17  C15  DOUB  Y  N   36  
GXO  C13  C15  SING  Y  N   37  
GXO  C13  C11  SING  Y  N   38  
GXO  C5   O6   SING  N  N   39  
GXO  C5   C11  DOUB  Y  N   40  
GXO  O6   C7   SING  N  N   41  
GXO  C24  C27  SING  N  N   42  
GXO  C64  C61  SING  N  N   43  
GXO  C27  C29  SING  N  N   44  
GXO  C61  C59  SING  N  N   45  
GXO  O30  C29  DOUB  N  N   46  
GXO  C29  N31  SING  N  N   47  
GXO  C59  C57  DOUB  N  Z   48  
GXO  N31  C33  SING  N  N   49  
GXO  C40  C39  SING  N  N   50  
GXO  C52  C57  SING  N  N   51  
GXO  C52  C33  SING  N  N   52  
GXO  C52  C54  SING  N  N   53  
GXO  C33  C54  SING  N  N   54  
GXO  C33  C34  SING  N  N   55  
GXO  N35  C34  SING  N  N   56  
GXO  N35  S37  SING  N  N   57  
GXO  C34  O51  DOUB  N  N   58  
GXO  C39  S37  SING  N  N   59  
GXO  C39  C44  SING  N  N   60  
GXO  C39  C47  SING  N  N   61  
GXO  O50  S37  DOUB  N  N   62  
GXO  S37  O38  DOUB  N  N   63  
GXO  C44  C47  SING  N  N   64  
GXO  C17  H1   SING  N  N   65  
GXO  C15  H2   SING  N  N   66  
GXO  C22  H3   SING  N  N   67  
GXO  C24  H4   SING  N  N   68  
GXO  C24  H5   SING  N  N   69  
GXO  C11  H6   SING  N  N   70  
GXO  C27  H7   SING  N  N   71  
GXO  C3   H8   SING  N  N   72  
GXO  C7   H9   SING  N  N   73  
GXO  C7   H10  SING  N  N   74  
GXO  C7   H11  SING  N  N   75  
GXO  N31  H12  SING  N  N   76  
GXO  N35  H13  SING  N  N   77  
GXO  C40  H14  SING  N  N   78  
GXO  C40  H15  SING  N  N   79  
GXO  C40  H16  SING  N  N   80  
GXO  C44  H17  SING  N  N   81  
GXO  C44  H18  SING  N  N   82  
GXO  C47  H19  SING  N  N   83  
GXO  C47  H20  SING  N  N   84  
GXO  C52  H21  SING  N  N   85  
GXO  C54  H22  SING  N  N   86  
GXO  C54  H23  SING  N  N   87  
GXO  C57  H24  SING  N  N   88  
GXO  C59  H25  SING  N  N   89  
GXO  C61  H26  SING  N  N   90  
GXO  C61  H27  SING  N  N   91  
GXO  C64  H28  SING  N  N   92  
GXO  C64  H29  SING  N  N   93  
GXO  C67  H30  SING  N  N   94  
GXO  C69  H31  SING  N  N   95  
GXO  C69  H32  SING  N  N   96  
GXO  C69  H33  SING  N  N   97  
GXO  C73  H34  SING  N  N   98  
GXO  C73  H35  SING  N  N   99  
GXO  C76  H36  SING  N  N  100  
GXO  C78  H37  SING  N  N  101  
GXO  C78  H38  SING  N  N  102  
GXO  C81  H39  SING  N  N  103  
GXO  C81  H40  SING  N  N  104  
GXO  C81  H41  SING  N  N  105  
GXO  C85  H42  SING  N  N  106  
GXO  C90  H43  SING  N  N  107  
GXO  C90  H44  SING  N  N  108  
GXO  N93  H45  SING  N  N  109  
GXO  C99  H46  SING  N  N  110  
GXO  C99  H47  SING  N  N  111  
GXO  C99  H48  SING  N  N  112  
GXO  CA3  H49  SING  N  N  113  
GXO  CA3  H50  SING  N  N  114  
GXO  CA3  H51  SING  N  N  115  
#   #
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
GXO  InChI             InChI                 1.03   "InChI=1S/C40H51F4N5O9S/c1-7-23-16-22(2)10-8-9-11-25-20-39(25,35(52)48-59(54,55)38(5)13-14-38)47-32(50)29-18-26(57-33-27-19-28(41)30(56-6)17-24(27)12-15-45-33)21-49(29)34(51)31(23)46-36(53)58-37(3,4)40(42,43)44/h9,11-12,15,17,19,22-23,25-26,29,31H,7-8,10,13-14,16,18,20-21H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/b11-9-/t22-,23-,25-,26-,29+,31+,39-/m1/s1"  
GXO  InChIKey          InChI                 1.03   IJNUZTYJYYUXSD-SMNGPBTOSA-N  
GXO  SMILES_CANONICAL  CACTVS                3.385  "CC[C@@H]1C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F)Oc4nccc5cc(OC)c(F)cc45)C(=O)N[S](=O)(=O)C6(C)CC6"  
GXO  SMILES            CACTVS                3.385  "CC[CH]1C[CH](C)CCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C(=O)[CH]1NC(=O)OC(C)(C)C(F)(F)F)Oc4nccc5cc(OC)c(F)cc45)C(=O)N[S](=O)(=O)C6(C)CC6"  
GXO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC[C@@H]1C[C@@H](CC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F)Oc4c5cc(c(cc5ccn4)OC)F)C(=O)NS(=O)(=O)C6(CC6)C)C"  
GXO  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC1CC(CCC=CC2CC2(NC(=O)C3CC(CN3C(=O)C1NC(=O)OC(C)(C)C(F)(F)F)Oc4c5cc(c(cc5ccn4)OC)F)C(=O)NS(=O)(=O)C6(CC6)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          GXO
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-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
GXO  "Create component"  2020-10-06  PDBJ  
GXO  "Initial release"   2020-12-16  RCSB  
##
