data_R3F
#

_chem_comp.id                                   R3F
_chem_comp.name                                 "2-[2-[2-[4-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C43 H57 N5 O10"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-03
_chem_comp.pdbx_modified_date                   2021-04-09
_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                       803.940
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R3F
_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       7E7N
_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
R3F  O7P  O1   O  0  1  N  N  N   8.750  30.652  -4.579    4.086  -2.665  -1.266  O7P  R3F    1  
R3F  C7P  C1   C  0  1  N  N  N   7.979  31.205  -5.342    3.753  -3.179  -0.217  C7P  R3F    2  
R3F  C1P  C2   C  0  1  Y  N  N   7.428  30.519  -6.531    4.219  -2.609   1.064  C1P  R3F    3  
R3F  C2P  C3   C  0  1  Y  N  N   8.350  30.015  -7.437    4.296  -1.225   1.230  C2P  R3F    4  
R3F  C4B  C4   C  0  1  N  N  N   9.832  29.977  -7.093    3.904  -0.307   0.101  C4B  R3F    5  
R3F  C1C  C5   C  0  1  Y  N  N  10.869  30.947  -6.883    2.859   0.660   0.589  C1C  R3F    6  
R3F  C6C  C6   C  0  1  Y  N  N  10.727  32.332  -7.044    1.552   0.226   0.733  C6C  R3F    7  
R3F  C5C  C7   C  0  1  Y  N  N  11.814  33.214  -6.844    0.575   1.093   1.181  C5C  R3F    8  
R3F  C4C  C8   C  0  1  Y  N  N  13.103  32.753  -6.473    0.903   2.408   1.489  C4C  R3F    9  
R3F  N1C  N1   N  0  1  N  N  N  14.231  33.618  -6.257   -0.083   3.287   1.943  N1C  R3F   10  
R3F  C13  C9   C  0  1  N  N  N  15.509  33.071  -5.750   -1.464   2.824   2.095  C13  R3F   11  
R3F  C14  C10  C  0  1  N  N  N  16.380  34.074  -5.016   -1.665   2.274   3.508  C14  R3F   12  
R3F  C23  C11  C  0  1  N  N  N  14.157  35.058  -6.541    0.265   4.673   2.267  C23  R3F   13  
R3F  C24  C12  C  0  1  N  N  N  13.698  35.889  -5.358    0.105   5.544   1.019  C24  R3F   14  
R3F  C3C  C13  C  0  1  Y  N  N  13.241  31.367  -6.312    2.211   2.845   1.345  C3C  R3F   15  
R3F  C2C  C14  C  0  1  Y  N  N  12.164  30.492  -6.507    3.192   1.970   0.894  C2C  R3F   16  
R3F  O1B  O2   O  0  1  N  N  N  12.438  29.155  -6.320    4.464   2.416   0.762  O1B  R3F   17  
R3F  C1A  C15  C  0  1  Y  N  N  11.444  28.233  -6.494    5.339   1.753  -0.030  C1A  R3F   18  
R3F  C6A  C16  C  0  1  Y  N  N  11.697  26.881  -6.302    6.472   2.414  -0.489  C6A  R3F   19  
R3F  C5A  C17  C  0  1  Y  N  N  10.660  25.950  -6.464    7.382   1.753  -1.300  C5A  R3F   20  
R3F  N1A  N2   N  0  1  N  N  N  10.891  24.589  -6.343    8.521   2.417  -1.761  N1A  R3F   21  
R3F  C11  C18  C  0  1  N  N  N  12.153  24.152  -6.945    8.755   3.815  -1.388  C11  R3F   22  
R3F  C12  C19  C  0  1  N  N  N  12.417  24.791  -8.308    9.562   3.868  -0.090  C12  R3F   23  
R3F  C21  C20  C  0  1  N  N  N   9.954  23.649  -5.721    9.481   1.717  -2.617  C21  R3F   24  
R3F  C22  C21  C  0  1  N  N  N   8.529  23.629  -6.281    9.090   1.906  -4.084  C22  R3F   25  
R3F  C4A  C22  C  0  1  Y  N  N   9.408  26.360  -6.854    7.159   0.427  -1.652  C4A  R3F   26  
R3F  C3A  C23  C  0  1  Y  N  N   9.160  27.681  -7.024    6.033  -0.227  -1.194  C3A  R3F   27  
R3F  C2A  C24  C  0  1  Y  N  N  10.160  28.643  -6.856    5.122   0.431  -0.385  C2A  R3F   28  
R3F  C3P  C25  C  0  1  Y  N  N   7.826  29.361  -8.581    4.732  -0.701   2.429  C3P  R3F   29  
R3F  C4P  C26  C  0  1  Y  N  N   6.443  29.313  -8.819    5.093  -1.542   3.466  C4P  R3F   30  
R3F  C5P  C27  C  0  1  Y  N  N   5.551  29.892  -7.911    5.019  -2.915   3.308  C5P  R3F   31  
R3F  C6P  C28  C  0  1  Y  N  N   6.047  30.508  -6.766    4.579  -3.453   2.117  C6P  R3F   32  
R3F  O1   O3   O  0  1  N  N  N   7.617  32.603  -5.186    2.956  -4.264  -0.221  O1   R3F   33  
R3F  C2   C29  C  0  1  N  N  N   7.748  33.585  -6.234    2.532  -4.766  -1.516  C2   R3F   34  
R3F  C3   C30  C  0  1  N  N  N   6.714  34.695  -6.078    1.639  -5.992  -1.321  C3   R3F   35  
R3F  O4   O4   O  0  1  N  N  N   6.155  34.628  -4.763    0.436  -5.605  -0.654  O4   R3F   36  
R3F  C5   C31  C  0  1  N  N  N   5.045  33.723  -4.666   -0.473  -6.683  -0.421  C5   R3F   37  
R3F  C6   C32  C  0  1  N  N  N   4.938  33.199  -3.234   -1.717  -6.155   0.296  C6   R3F   38  
R3F  O7   O5   O  0  1  N  N  N   5.893  32.165  -2.964   -2.415  -5.251  -0.565  O7   R3F   39  
R3F  C8   C33  C  0  1  N  N  N   7.155  32.629  -2.430   -3.599  -4.698   0.011  C8   R3F   40  
R3F  C9   C34  C  0  1  N  N  N   8.008  31.501  -1.793   -4.260  -3.751  -0.993  C9   R3F   41  
R3F  N3T  N3   N  0  1  Y  N  N   7.457  30.222  -2.182   -5.475  -3.183  -0.402  N3T  R3F   42  
R3F  C4T  C35  C  0  1  Y  N  N   7.912  29.025  -2.485   -5.756  -1.865  -0.280  C4T  R3F   43  
R3F  C5T  C36  C  0  1  Y  N  N   6.837  28.275  -2.800   -6.969  -1.792   0.316  C5T  R3F   44  
R3F  N1T  N4   N  0  1  Y  N  N   5.678  28.962  -2.647   -7.365  -3.053   0.527  N1T  R3F   45  
R3F  N2T  N5   N  0  1  Y  N  N   6.097  30.221  -2.250   -6.460  -3.853   0.085  N2T  R3F   46  
R3F  C1   C37  C  0  1  N  N  N   6.963  26.880  -3.243   -7.722  -0.538   0.677  C1   R3F   47  
R3F  O1F  O6   O  0  1  N  N  N   7.932  26.229  -2.437   -6.959   0.605   0.285  O1F  R3F   48  
R3F  C1F  C38  C  0  1  N  N  R   7.944  24.841  -2.573   -7.587   1.853   0.585  C1F  R3F   49  
R3F  O5F  O7   O  0  1  N  N  N   6.738  24.139  -2.345   -8.784   1.981  -0.185  O5F  R3F   50  
R3F  C5F  C39  C  0  1  N  N  S   6.389  24.198  -0.953   -8.580   1.917  -1.598  C5F  R3F   51  
R3F  C6F  C40  C  0  1  N  N  N   4.992  23.718  -0.718   -9.926   2.036  -2.314  C6F  R3F   52  
R3F  C4F  C41  C  0  1  N  N  S   7.464  23.718  -0.065   -7.667   3.066  -2.032  C4F  R3F   53  
R3F  O4F  O8   O  0  1  N  N  N   7.469  22.258  -0.331   -8.301   4.314  -1.746  O4F  R3F   54  
R3F  C3F  C42  C  0  1  N  N  R   8.810  24.229  -0.424   -6.344   2.975  -1.266  C3F  R3F   55  
R3F  O3F  O9   O  0  1  N  N  N   9.871  23.770   0.397   -5.514   4.086  -1.612  O3F  R3F   56  
R3F  C2F  C43  C  0  1  N  N  S   9.080  24.178  -1.910   -6.634   3.000   0.238  C2F  R3F   57  
R3F  O2F  O10  O  0  1  N  N  N  10.277  24.883  -2.176   -5.413   2.843   0.963  O2F  R3F   58  
R3F  H1   H1   H  0  1  N  N  N   9.766  32.735  -7.327    1.295  -0.795   0.494  H1   R3F   59  
R3F  H2   H2   H  0  1  N  N  N  11.657  34.274  -6.978   -0.443   0.749   1.292  H2   R3F   60  
R3F  H3   H3   H  0  1  N  N  N  15.279  32.246  -5.059   -2.147   3.657   1.928  H3   R3F   61  
R3F  H4   H4   H  0  1  N  N  N  16.080  32.683  -6.607   -1.666   2.037   1.367  H4   R3F   62  
R3F  H5   H5   H  0  1  N  N  N  17.303  33.580  -4.678   -2.693   1.929   3.622  H5   R3F   63  
R3F  H6   H6   H  0  1  N  N  N  16.635  34.903  -5.693   -0.982   1.441   3.675  H6   R3F   64  
R3F  H7   H7   H  0  1  N  N  N  15.834  34.466  -4.145   -1.463   3.060   4.236  H7   R3F   65  
R3F  H8   H8   H  0  1  N  N  N  15.157  35.405  -6.842   -0.397   5.039   3.052  H8   R3F   66  
R3F  H9   H9   H  0  1  N  N  N  13.450  35.213  -7.370    1.298   4.718   2.611  H9   R3F   67  
R3F  H10  H10  H  0  1  N  N  N  13.667  36.951  -5.645    0.364   6.575   1.260  H10  R3F   68  
R3F  H11  H11  H  0  1  N  N  N  12.694  35.564  -5.049    0.766   5.177   0.233  H11  R3F   69  
R3F  H12  H12  H  0  1  N  N  N  14.400  35.755  -4.522   -0.928   5.499   0.674  H12  R3F   70  
R3F  H13  H13  H  0  1  N  N  N  14.202  30.963  -6.030    2.468   3.866   1.583  H13  R3F   71  
R3F  H14  H14  H  0  1  N  N  N  12.687  26.548  -6.029    6.643   3.444  -0.215  H14  R3F   72  
R3F  H15  H15  H  0  1  N  N  N  12.122  23.060  -7.070    9.310   4.314  -2.182  H15  R3F   73  
R3F  H16  H16  H  0  1  N  N  N  12.976  24.420  -6.267    7.798   4.317  -1.242  H16  R3F   74  
R3F  H17  H17  H  0  1  N  N  N  13.375  24.425  -8.706    9.736   4.908   0.187  H17  R3F   75  
R3F  H18  H18  H  0  1  N  N  N  11.606  24.524  -9.001    9.007   3.368   0.704  H18  R3F   76  
R3F  H19  H19  H  0  1  N  N  N  12.460  25.885  -8.198   10.518   3.366  -0.236  H19  R3F   77  
R3F  H20  H20  H  0  1  N  N  N  10.371  22.638  -5.835   10.479   2.124  -2.452  H20  R3F   78  
R3F  H21  H21  H  0  1  N  N  N   9.889  23.901  -4.652    9.477   0.654  -2.374  H21  R3F   79  
R3F  H22  H22  H  0  1  N  N  N   7.930  22.887  -5.733    8.092   1.500  -4.249  H22  R3F   80  
R3F  H23  H23  H  0  1  N  N  N   8.076  24.624  -6.165    9.094   2.969  -4.327  H23  R3F   81  
R3F  H24  H24  H  0  1  N  N  N   8.558  23.361  -7.348    9.804   1.385  -4.721  H24  R3F   82  
R3F  H25  H25  H  0  1  N  N  N   8.627  25.634  -7.024    7.865  -0.091  -2.283  H25  R3F   83  
R3F  H26  H26  H  0  1  N  N  N   8.164  27.999  -7.296    5.861  -1.257  -1.469  H26  R3F   84  
R3F  H27  H27  H  0  1  N  N  N   8.502  28.892  -9.281    4.792   0.370   2.558  H27  R3F   85  
R3F  H28  H28  H  0  1  N  N  N   6.067  28.827  -9.707    5.434  -1.126   4.402  H28  R3F   86  
R3F  H29  H29  H  0  1  N  N  N   4.487  29.861  -8.097    5.302  -3.567   4.122  H29  R3F   87  
R3F  H30  H30  H  0  1  N  N  N   5.372  30.974  -6.064    4.521  -4.525   1.996  H30  R3F   88  
R3F  H31  H31  H  0  1  N  N  N   7.603  33.093  -7.207    1.974  -3.990  -2.041  H31  R3F   89  
R3F  H32  H32  H  0  1  N  N  N   8.756  34.024  -6.191    3.407  -5.043  -2.103  H32  R3F   90  
R3F  H33  H33  H  0  1  N  N  N   7.197  35.672  -6.224    1.393  -6.421  -2.293  H33  R3F   91  
R3F  H34  H34  H  0  1  N  N  N   5.917  34.564  -6.825    2.166  -6.733  -0.720  H34  R3F   92  
R3F  H35  H35  H  0  1  N  N  N   4.118  34.250  -4.934   -0.762  -7.126  -1.373  H35  R3F   93  
R3F  H36  H36  H  0  1  N  N  N   5.199  32.879  -5.355    0.010  -7.438   0.199  H36  R3F   94  
R3F  H37  H37  H  0  1  N  N  N   5.112  34.033  -2.538   -2.370  -6.989   0.552  H37  R3F   95  
R3F  H38  H38  H  0  1  N  N  N   3.926  32.796  -3.079   -1.419  -5.633   1.205  H38  R3F   96  
R3F  H39  H39  H  0  1  N  N  N   7.733  33.084  -3.248   -4.291  -5.502   0.262  H39  R3F   97  
R3F  H40  H40  H  0  1  N  N  N   6.950  33.388  -1.660   -3.341  -4.146   0.915  H40  R3F   98  
R3F  H41  H41  H  0  1  N  N  N   9.047  31.579  -2.147   -3.568  -2.947  -1.243  H41  R3F   99  
R3F  H42  H42  H  0  1  N  N  N   7.986  31.595  -0.697   -4.519  -4.302  -1.896  H42  R3F  100  
R3F  H43  H43  H  0  1  N  N  N   8.944  28.706  -2.482   -5.137  -1.038  -0.595  H43  R3F  101  
R3F  H44  H44  H  0  1  N  N  N   5.994  26.370  -3.139   -8.682  -0.529   0.160  H44  R3F  102  
R3F  H45  H45  H  0  1  N  N  N   7.280  26.854  -4.296   -7.889  -0.512   1.754  H45  R3F  103  
R3F  H46  H46  H  0  1  N  N  N   8.145  24.679  -3.642   -7.831   1.892   1.646  H46  R3F  104  
R3F  H47  H47  H  0  1  N  N  N   6.332  25.275  -0.736   -8.114   0.965  -1.854  H47  R3F  105  
R3F  H48  H48  H  0  1  N  N  N   4.759  23.777   0.355  -10.392   2.987  -2.058  H48  R3F  106  
R3F  H49  H49  H  0  1  N  N  N   4.288  24.349  -1.281   -9.770   1.986  -3.392  H49  R3F  107  
R3F  H50  H50  H  0  1  N  N  N   4.901  22.675  -1.056  -10.576   1.218  -2.004  H50  R3F  108  
R3F  H51  H51  H  0  1  N  N  N   7.231  23.926   0.990   -7.474   2.993  -3.103  H51  R3F  109  
R3F  H52  H52  H  0  1  N  N  N   8.138  21.841   0.200   -9.148   4.438  -2.195  H52  R3F  110  
R3F  H53  H53  H  0  1  N  N  N   8.746  25.306  -0.211   -5.836   2.046  -1.525  H53  R3F  111  
R3F  H54  H54  H  0  1  N  N  N   9.617  23.837   1.310   -4.657   4.092  -1.162  H54  R3F  112  
R3F  H55  H55  H  0  1  N  N  N   9.155  23.131  -2.238   -7.097   3.951   0.503  H55  R3F  113  
R3F  H56  H56  H  0  1  N  N  N  11.003  24.448  -1.745   -5.523   2.845   1.923  H56  R3F  114  
R3F  H57  H57  H  0  1  N  N  N  10.101  29.882  -8.155    3.493  -0.898  -0.717  H57  R3F  115  
#   #
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
R3F  C4P  C3P  DOUB  Y  N    1  
R3F  C4P  C5P  SING  Y  N    2  
R3F  C3P  C2P  SING  Y  N    3  
R3F  C12  C11  SING  N  N    4  
R3F  C5P  C6P  DOUB  Y  N    5  
R3F  C2P  C4B  SING  N  N    6  
R3F  C2P  C1P  DOUB  Y  N    7  
R3F  C4B  C1C  SING  N  N    8  
R3F  C4B  C2A  SING  N  N    9  
R3F  C6C  C1C  SING  Y  N   10  
R3F  C6C  C5C  DOUB  Y  N   11  
R3F  C3A  C2A  SING  Y  N   12  
R3F  C3A  C4A  DOUB  Y  N   13  
R3F  C11  N1A  SING  N  N   14  
R3F  C1C  C2C  DOUB  Y  N   15  
R3F  C2A  C1A  DOUB  Y  N   16  
R3F  C4A  C5A  SING  Y  N   17  
R3F  C5C  C4C  SING  Y  N   18  
R3F  C6P  C1P  SING  Y  N   19  
R3F  C23  N1C  SING  N  N   20  
R3F  C23  C24  SING  N  N   21  
R3F  C1P  C7P  SING  N  N   22  
R3F  C2C  O1B  SING  N  N   23  
R3F  C2C  C3C  SING  Y  N   24  
R3F  C1A  O1B  SING  N  N   25  
R3F  C1A  C6A  SING  Y  N   26  
R3F  C4C  C3C  DOUB  Y  N   27  
R3F  C4C  N1C  SING  N  N   28  
R3F  C5A  N1A  SING  N  N   29  
R3F  C5A  C6A  DOUB  Y  N   30  
R3F  N1A  C21  SING  N  N   31  
R3F  C22  C21  SING  N  N   32  
R3F  N1C  C13  SING  N  N   33  
R3F  C2   C3   SING  N  N   34  
R3F  C2   O1   SING  N  N   35  
R3F  C3   O4   SING  N  N   36  
R3F  C13  C14  SING  N  N   37  
R3F  C7P  O1   SING  N  N   38  
R3F  C7P  O7P  DOUB  N  N   39  
R3F  O4   C5   SING  N  N   40  
R3F  C5   C6   SING  N  N   41  
R3F  C1   C5T  SING  N  N   42  
R3F  C1   O1F  SING  N  N   43  
R3F  C6   O7   SING  N  N   44  
R3F  O7   C8   SING  N  N   45  
R3F  C5T  N1T  SING  Y  N   46  
R3F  C5T  C4T  DOUB  Y  N   47  
R3F  N1T  N2T  DOUB  Y  N   48  
R3F  C1F  O1F  SING  N  N   49  
R3F  C1F  O5F  SING  N  N   50  
R3F  C1F  C2F  SING  N  N   51  
R3F  C4T  N3T  SING  Y  N   52  
R3F  C8   C9   SING  N  N   53  
R3F  O5F  C5F  SING  N  N   54  
R3F  N2T  N3T  SING  Y  N   55  
R3F  N3T  C9   SING  N  N   56  
R3F  O2F  C2F  SING  N  N   57  
R3F  C2F  C3F  SING  N  N   58  
R3F  C5F  C6F  SING  N  N   59  
R3F  C5F  C4F  SING  N  N   60  
R3F  C3F  C4F  SING  N  N   61  
R3F  C3F  O3F  SING  N  N   62  
R3F  O4F  C4F  SING  N  N   63  
R3F  C6C  H1   SING  N  N   64  
R3F  C5C  H2   SING  N  N   65  
R3F  C13  H3   SING  N  N   66  
R3F  C13  H4   SING  N  N   67  
R3F  C14  H5   SING  N  N   68  
R3F  C14  H6   SING  N  N   69  
R3F  C14  H7   SING  N  N   70  
R3F  C23  H8   SING  N  N   71  
R3F  C23  H9   SING  N  N   72  
R3F  C24  H10  SING  N  N   73  
R3F  C24  H11  SING  N  N   74  
R3F  C24  H12  SING  N  N   75  
R3F  C3C  H13  SING  N  N   76  
R3F  C6A  H14  SING  N  N   77  
R3F  C11  H15  SING  N  N   78  
R3F  C11  H16  SING  N  N   79  
R3F  C12  H17  SING  N  N   80  
R3F  C12  H18  SING  N  N   81  
R3F  C12  H19  SING  N  N   82  
R3F  C21  H20  SING  N  N   83  
R3F  C21  H21  SING  N  N   84  
R3F  C22  H22  SING  N  N   85  
R3F  C22  H23  SING  N  N   86  
R3F  C22  H24  SING  N  N   87  
R3F  C4A  H25  SING  N  N   88  
R3F  C3A  H26  SING  N  N   89  
R3F  C3P  H27  SING  N  N   90  
R3F  C4P  H28  SING  N  N   91  
R3F  C5P  H29  SING  N  N   92  
R3F  C6P  H30  SING  N  N   93  
R3F  C2   H31  SING  N  N   94  
R3F  C2   H32  SING  N  N   95  
R3F  C3   H33  SING  N  N   96  
R3F  C3   H34  SING  N  N   97  
R3F  C5   H35  SING  N  N   98  
R3F  C5   H36  SING  N  N   99  
R3F  C6   H37  SING  N  N  100  
R3F  C6   H38  SING  N  N  101  
R3F  C8   H39  SING  N  N  102  
R3F  C8   H40  SING  N  N  103  
R3F  C9   H41  SING  N  N  104  
R3F  C9   H42  SING  N  N  105  
R3F  C4T  H43  SING  N  N  106  
R3F  C1   H44  SING  N  N  107  
R3F  C1   H45  SING  N  N  108  
R3F  C1F  H46  SING  N  N  109  
R3F  C5F  H47  SING  N  N  110  
R3F  C6F  H48  SING  N  N  111  
R3F  C6F  H49  SING  N  N  112  
R3F  C6F  H50  SING  N  N  113  
R3F  C4F  H51  SING  N  N  114  
R3F  O4F  H52  SING  N  N  115  
R3F  C3F  H53  SING  N  N  116  
R3F  O3F  H54  SING  N  N  117  
R3F  C2F  H55  SING  N  N  118  
R3F  O2F  H56  SING  N  N  119  
R3F  C4B  H57  SING  N  N  120  
#   #
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
R3F  InChI             InChI                 1.03   "InChI=1S/C43H57N5O10/c1-6-46(7-2)30-14-16-34-36(24-30)58-37-25-31(47(8-3)9-4)15-17-35(37)38(34)32-12-10-11-13-33(32)42(52)55-23-22-54-21-20-53-19-18-48-26-29(44-45-48)27-56-43-41(51)40(50)39(49)28(5)57-43/h10-17,24-26,28,38-41,43,49-51H,6-9,18-23,27H2,1-5H3/t28-,39+,40+,41-,43+/m0/s1"  
R3F  InChIKey          InChI                 1.03   UATRTQBFYDMLCB-WXZSZNCQSA-N  
R3F  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)nn5"  
R3F  SMILES            CACTVS                3.385  "CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[CH]6O[CH](C)[CH](O)[CH](O)[CH]6O)nn5"  
R3F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)CO[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)N(CC)CC"  
R3F  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C(C(O6)C)O)O)O)N(CC)CC"  
#
_pdbx_chem_comp_identifier.comp_id          R3F
_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       "2-[2-[2-[4-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9~{H}-xanthen-9-yl]benzoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R3F  "Create component"  2021-03-03  PDBJ  
R3F  "Initial release"   2021-04-14  RCSB  
##
