data_08I
#

_chem_comp.id                                   08I
_chem_comp.name                                 "Trans-Geranyl BACTERIOPHEOPHYTIN A"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C55 H66 N4 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-07
_chem_comp.pdbx_modified_date                   2021-08-13
_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                       879.136
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    08I
_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       7EQD
_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
08I  C4   C1   C  0  1  N  N  N  167.859  145.452  136.013    5.650  -3.968   2.705  C4   08I    1  
08I  C5   C2   C  0  1  N  N  N  166.614  143.273  135.510    7.005  -2.428   1.091  C5   08I    2  
08I  C7   C3   C  0  1  N  N  N  167.333  141.215  136.682    8.495  -0.484   1.474  C7   08I    3  
08I  C8   C4   C  0  1  N  N  N  168.063  140.358  137.335    8.497   0.720   0.958  C8   08I    4  
08I  C10  C5   C  0  1  N  N  N  167.401  139.049  137.760    9.803   1.415   0.671  C10  08I    5  
08I  C1   C6   C  0  1  N  N  N  166.489  146.718  133.863    3.319  -3.502   1.193  C1   08I    6  
08I  C3   C7   C  0  1  N  N  N  166.846  144.729  135.145    5.704  -3.074   1.493  C3   08I    7  
08I  C11  C8   C  0  1  N  N  N  166.545  139.488  138.924   10.193   1.185  -0.790  C11  08I    8  
08I  C9   C9   C  0  1  N  N  N  169.540  140.538  137.724    7.193   1.411   0.652  C9   08I    9  
08I  NB   N1   N  0  1  Y  N  N  158.098  148.362  140.164   -6.410   1.355   1.574  NB   08I   10  
08I  ND   N2   N  0  1  Y  N  N  159.832  151.993  139.824   -4.998  -0.245  -1.893  ND   08I   11  
08I  C12  C10  C  0  1  N  N  N  165.275  138.666  139.034   11.499   1.880  -1.077  C12  08I   12  
08I  C13  C11  C  0  1  N  N  N  164.461  138.661  140.053   12.536   1.186  -1.479  C13  08I   13  
08I  C14  C12  C  0  1  N  N  N  164.619  139.473  141.337   12.464  -0.319  -1.524  C14  08I   14  
08I  C15  C13  C  0  1  N  N  N  163.236  137.760  139.941   13.800   1.893  -1.895  C15  08I   15  
08I  C16  C14  C  0  1  N  N  N  162.016  138.022  140.755   14.762   1.958  -0.707  C16  08I   16  
08I  C17  C15  C  0  1  N  N  N  160.884  137.254  140.075   16.027   2.665  -1.123  C17  08I   17  
08I  C18  C16  C  0  1  N  N  N  159.685  137.142  140.555   16.384   3.774  -0.525  C18  08I   18  
08I  C19  C17  C  0  1  N  N  N  158.552  136.376  139.868   17.673   4.454  -0.908  C19  08I   19  
08I  C1A  C18  C  0  1  Y  N  N  161.110  150.186  137.603   -3.294  -1.265   0.649  C1A  08I   20  
08I  C1B  C19  C  0  1  Y  N  N  158.271  147.270  139.327   -5.970   1.271   2.830  C1B  08I   21  
08I  C1C  C20  C  0  1  Y  N  N  157.018  150.222  142.318   -8.001   2.148  -0.925  C1C  08I   22  
08I  C1D  C21  C  0  1  Y  N  N  159.462  153.227  140.354   -5.278  -0.156  -3.199  C1D  08I   23  
08I  C2   C22  C  0  1  N  N  N  166.216  145.273  134.169    4.620  -2.857   0.790  C2   08I   24  
08I  C20  C23  C  0  1  N  N  N  159.315  137.787  141.891   15.506   4.370   0.545  C20  08I   25  
08I  C2A  C24  C  0  1  Y  N  N  161.714  149.344  136.530   -2.586  -1.750   1.752  C2A  08I   26  
08I  C2B  C25  C  0  1  Y  N  N  157.576  146.158  139.818   -6.726   2.139   3.660  C2B  08I   27  
08I  C2C  C26  C  0  1  Y  N  N  156.358  151.017  143.375   -8.832   2.542  -1.999  C2C  08I   28  
08I  C2D  C27  C  0  1  Y  N  N  160.072  154.290  139.658   -4.326  -0.889  -3.942  C2D  08I   29  
08I  C3A  C28  C  0  1  Y  N  N  160.902  148.039  136.593   -3.114  -1.185   2.876  C3A  08I   30  
08I  C3B  C29  C  0  1  Y  N  N  156.924  146.545  140.998   -7.667   2.744   2.850  C3B  08I   31  
08I  C3C  C30  C  0  1  Y  N  N  156.612  152.451  142.891   -8.333   1.995  -3.140  C3C  08I   32  
08I  C3D  C31  C  0  1  Y  N  N  160.835  153.688  138.668   -3.452  -1.453  -3.027  C3D  08I   33  
08I  C4A  C32  C  0  1  Y  N  N  160.004  148.239  137.760   -4.165  -0.336   2.481  C4A  08I   34  
08I  C4B  C33  C  0  1  Y  N  N  157.285  147.955  141.175   -7.432   2.198   1.487  C4B  08I   35  
08I  C4C  C34  C  0  1  Y  N  N  157.786  152.261  141.965   -7.191   1.253  -2.802  C4C  08I   36  
08I  C4D  C35  C  0  1  Y  N  N  160.660  152.315  138.795   -3.924  -1.010  -1.706  C4D  08I   37  
08I  C6   C36  C  0  1  N  N  N  167.771  142.570  136.168    7.194  -1.129   1.877  C6   08I   38  
08I  CAA  C37  C  0  1  N  N  N  163.211  149.095  136.703   -1.439  -2.727   1.707  CAA  08I   39  
08I  CAB  C38  C  0  1  N  N  N  156.087  145.693  141.852   -8.683   3.719   3.250  CAB  08I   40  
08I  CAC  C39  C  0  1  N  N  N  156.862  153.476  144.032   -8.906   2.157  -4.524  CAC  08I   41  
08I  CAD  C40  C  0  1  N  N  N  161.885  153.877  137.746   -2.275  -2.299  -2.838  CAD  08I   42  
08I  CBA  C41  C  0  1  N  N  N  163.668  148.420  135.437   -0.139  -1.974   1.416  CBA  08I   43  
08I  CBB  C42  C  0  1  N  N  N  155.149  146.263  142.889   -8.699   4.256   4.658  CBB  08I   44  
08I  CBC  C43  C  0  1  N  N  N  158.110  153.203  144.840   -8.281   3.382  -5.195  CBC  08I   45  
08I  CBD  C44  C  0  1  N  N  R  162.271  152.496  137.155   -2.044  -2.397  -1.344  CBD  08I   46  
08I  CED  C45  C  0  1  N  N  N  160.720  152.383  133.833   -1.374  -6.042  -0.575  CED  08I   47  
08I  CGA  C46  C  0  1  N  N  N  164.989  147.763  135.455    1.019  -2.938   1.459  CGA  08I   48  
08I  CGD  C47  C  0  1  N  N  N  162.164  152.504  135.694   -2.192  -3.826  -0.889  CGD  08I   49  
08I  CHA  C48  C  0  1  Y  N  N  161.350  151.507  137.887   -3.095  -1.540  -0.700  CHA  08I   50  
08I  CHB  C49  C  0  1  Y  N  N  159.058  147.323  138.175   -4.933   0.458   3.321  CHB  08I   51  
08I  CHC  C50  C  0  1  Y  N  N  156.916  148.834  142.207   -8.199   2.568   0.380  CHC  08I   52  
08I  CHD  C51  C  0  1  Y  N  N  158.570  153.276  141.461   -6.374   0.566  -3.699  CHD  08I   53  
08I  CMA  C52  C  0  1  N  N  N  160.110  147.790  135.312   -2.654  -1.427   4.291  CMA  08I   54  
08I  CMB  C53  C  0  1  N  N  N  157.588  144.805  139.121   -6.538   2.358   5.139  CMB  08I   55  
08I  CMC  C54  C  0  1  N  N  N  154.899  150.651  143.539  -10.057   3.413  -1.897  CMC  08I   56  
08I  CMD  C55  C  0  1  N  N  N  159.900  155.754  139.961   -4.272  -1.029  -5.441  CMD  08I   57  
08I  NA   N3   N  0  1  Y  N  N  160.048  149.548  138.210   -4.292  -0.425   1.113  NA   08I   58  
08I  NC   N4   N  0  1  Y  N  N  157.957  150.935  141.645   -7.018   1.334  -1.434  NC   08I   59  
08I  O1A  O1   O  0  1  N  N  N  165.649  147.600  136.404    0.839  -4.085   1.792  O1A  08I   60  
08I  O1D  O2   O  0  1  N  N  N  163.093  152.578  134.921   -3.262  -4.229  -0.500  O1D  08I   61  
08I  O2A  O3   O  0  1  N  N  N  165.259  147.411  134.212    2.251  -2.520   1.129  O2A  08I   62  
08I  O2D  O4   O  0  1  N  N  N  160.920  152.417  135.263   -1.134  -4.652  -0.918  O2D  08I   63  
08I  OBB  O5   O  0  1  N  N  N  156.094  144.456  141.778   -9.512   4.095   2.448  OBB  08I   64  
08I  OBD  O6   O  0  1  N  N  N  162.468  154.912  137.396   -1.612  -2.822  -3.709  OBD  08I   65  
08I  H1   H1   H  0  1  N  N  N  168.250  144.761  136.774    5.416  -3.372   3.587  H1   08I   66  
08I  H2   H2   H  0  1  N  N  N  168.687  145.814  135.386    4.878  -4.725   2.564  H2   08I   67  
08I  H3   H3   H  0  1  N  N  N  167.374  146.306  136.508    6.616  -4.455   2.841  H3   08I   68  
08I  H4   H4   H  0  1  N  N  N  165.757  143.230  136.199    7.830  -3.107   1.307  H4   08I   69  
08I  H5   H5   H  0  1  N  N  N  166.369  142.728  134.586    6.986  -2.208   0.023  H5   08I   70  
08I  H6   H6   H  0  1  N  N  N  166.310  140.930  136.487    9.426  -1.014   1.610  H6   08I   71  
08I  H7   H7   H  0  1  N  N  N  166.787  138.631  136.949    9.694   2.484   0.854  H7   08I   72  
08I  H8   H8   H  0  1  N  N  N  168.150  138.307  138.073   10.580   1.013   1.322  H8   08I   73  
08I  H9   H9   H  0  1  N  N  N  167.329  147.090  134.468    3.097  -4.326   0.515  H9   08I   74  
08I  H10  H10  H  0  1  N  N  N  166.719  146.851  132.796    3.402  -3.883   2.211  H10  08I   75  
08I  H11  H11  H  0  1  N  N  N  167.123  139.375  139.853   10.302   0.116  -0.973  H11  08I   76  
08I  H12  H12  H  0  1  N  N  N  166.274  140.545  138.787    9.417   1.587  -1.441  H12  08I   77  
08I  H13  H13  H  0  1  N  N  N  169.887  139.648  138.269    6.652   1.594   1.581  H13  08I   78  
08I  H14  H14  H  0  1  N  N  N  170.145  140.670  136.815    7.393   2.360   0.155  H14  08I   79  
08I  H15  H15  H  0  1  N  N  N  169.645  141.425  138.366    6.591   0.778  -0.000  H15  08I   80  
08I  H16  H16  H  0  1  N  N  N  165.023  138.031  138.197   11.580   2.949  -0.953  H16  08I   81  
08I  H17  H17  H  0  1  N  N  N  163.777  139.260  142.012   12.024  -0.633  -2.470  H17  08I   82  
08I  H18  H18  H  0  1  N  N  N  165.563  139.198  141.831   13.468  -0.733  -1.434  H18  08I   83  
08I  H19  H19  H  0  1  N  N  N  164.631  140.546  141.093   11.848  -0.678  -0.699  H19  08I   84  
08I  H20  H20  H  0  1  N  N  N  162.921  137.789  138.887   14.269   1.347  -2.713  H20  08I   85  
08I  H21  H21  H  0  1  N  N  N  163.570  136.744  140.196   13.559   2.904  -2.223  H21  08I   86  
08I  H22  H22  H  0  1  N  N  N  162.158  137.661  141.784   14.293   2.504   0.111  H22  08I   87  
08I  H23  H23  H  0  1  N  N  N  161.791  139.099  140.772   15.003   0.947  -0.379  H23  08I   88  
08I  H24  H24  H  0  1  N  N  N  161.097  136.772  139.132   16.638   2.257  -1.915  H24  08I   89  
08I  H25  H25  H  0  1  N  N  N  157.642  136.436  140.483   17.643   4.722  -1.964  H25  08I   90  
08I  H26  H26  H  0  1  N  N  N  158.357  136.819  138.880   17.800   5.356  -0.308  H26  08I   91  
08I  H27  H27  H  0  1  N  N  N  158.843  135.322  139.746   18.508   3.777  -0.728  H27  08I   92  
08I  H28  H28  H  0  1  N  N  N  165.508  144.707  133.582    4.659  -2.216  -0.078  H28  08I   93  
08I  H29  H29  H  0  1  N  N  N  160.191  138.310  142.301   15.729   3.899   1.502  H29  08I   94  
08I  H30  H30  H  0  1  N  N  N  158.498  138.507  141.737   15.694   5.441   0.614  H30  08I   95  
08I  H31  H31  H  0  1  N  N  N  158.989  137.008  142.596   14.459   4.200   0.292  H31  08I   96  
08I  H32  H32  H  0  1  N  N  N  168.580  142.437  135.435    6.370  -0.450   1.660  H32  08I   97  
08I  H33  H33  H  0  1  N  N  N  168.135  143.178  137.009    7.213  -1.350   2.944  H33  08I   98  
08I  H34  H34  H  0  1  N  N  N  163.392  148.443  137.571   -1.357  -3.235   2.668  H34  08I   99  
08I  H35  H35  H  0  1  N  N  N  163.743  150.047  136.842   -1.618  -3.461   0.921  H35  08I  100  
08I  H36  H36  H  0  1  N  N  N  156.951  154.477  143.585   -8.687   1.267  -5.115  H36  08I  101  
08I  H37  H37  H  0  1  N  N  N  155.998  153.454  144.712   -9.986   2.291  -4.457  H37  08I  102  
08I  H38  H38  H  0  1  N  N  N  163.690  149.184  134.646   -0.196  -1.519   0.427  H38  08I  103  
08I  H39  H39  H  0  1  N  N  N  162.922  147.652  135.185    0.006  -1.197   2.166  H39  08I  104  
08I  H40  H40  H  0  1  N  N  N  154.628  145.442  143.404   -7.948   3.738   5.254  H40  08I  105  
08I  H41  H41  H  0  1  N  N  N  155.724  146.848  143.621   -8.476   5.324   4.643  H41  08I  106  
08I  H42  H42  H  0  1  N  N  N  154.411  146.914  142.397   -9.684   4.097   5.097  H42  08I  107  
08I  H43  H43  H  0  1  N  N  N  158.215  153.968  145.623   -8.696   3.499  -6.196  H43  08I  108  
08I  H44  H44  H  0  1  N  N  N  158.035  152.210  145.306   -8.500   4.271  -4.604  H44  08I  109  
08I  H45  H45  H  0  1  N  N  N  158.988  153.232  144.179   -7.201   3.247  -5.262  H45  08I  110  
08I  H46  H46  H  0  1  N  N  N  163.310  152.278  137.442   -1.051  -2.024  -1.093  H46  08I  111  
08I  H47  H47  H  0  1  N  N  N  159.644  152.310  133.614   -1.684  -6.111   0.468  H47  08I  112  
08I  H48  H48  H  0  1  N  N  N  161.124  153.303  133.384   -2.159  -6.444  -1.215  H48  08I  113  
08I  H49  H49  H  0  1  N  N  N  161.240  151.510  133.411   -0.458  -6.615  -0.719  H49  08I  114  
08I  H50  H50  H  0  1  N  N  N  158.899  146.504  137.489   -4.728   0.453   4.387  H50  08I  115  
08I  H51  H51  H  0  1  N  N  N  156.476  148.351  143.066   -9.035   3.254   0.561  H51  08I  116  
08I  H52  H52  H  0  1  N  N  N  158.498  154.226  141.969   -6.581   0.594  -4.755  H52  08I  117  
08I  H53  H53  H  0  1  N  N  N  160.397  146.817  134.886   -1.881  -0.704   4.550  H53  08I  118  
08I  H54  H54  H  0  1  N  N  N  159.034  147.787  135.541   -3.498  -1.317   4.971  H54  08I  119  
08I  H55  H55  H  0  1  N  N  N  160.328  148.587  134.585   -2.250  -2.436   4.373  H55  08I  120  
08I  H56  H56  H  0  1  N  N  N  156.973  144.093  139.691   -5.715   1.738   5.496  H56  08I  121  
08I  H57  H57  H  0  1  N  N  N  157.178  144.912  138.106   -6.311   3.407   5.325  H57  08I  122  
08I  H58  H58  H  0  1  N  N  N  158.621  144.432  139.062   -7.453   2.086   5.665  H58  08I  123  
08I  H59  H59  H  0  1  N  N  N  154.723  150.293  144.564   -9.771   4.458  -2.018  H59  08I  124  
08I  H60  H60  H  0  1  N  N  N  154.275  151.537  143.348  -10.765   3.138  -2.679  H60  08I  125  
08I  H61  H61  H  0  1  N  N  N  154.637  149.858  142.823  -10.522   3.275  -0.921  H61  08I  126  
08I  H62  H62  H  0  1  N  N  N  159.221  155.874  140.818   -5.094  -0.470  -5.889  H62  08I  127  
08I  H63  H63  H  0  1  N  N  N  160.878  156.195  140.204   -3.323  -0.638  -5.809  H63  08I  128  
08I  H64  H64  H  0  1  N  N  N  159.476  156.263  139.083   -4.359  -2.082  -5.711  H64  08I  129  
08I  H65  H65  H  0  1  N  N  N  159.416  149.962  138.865   -4.960   0.022   0.571  H65  08I  130  
08I  H66  H66  H  0  1  N  N  N  158.649  150.562  141.027   -6.323   0.893  -0.922  H66  08I  131  
#   #
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
08I  CED  O2D  SING  N  N    1  
08I  C1   C2   SING  N  N    2  
08I  C1   O2A  SING  N  N    3  
08I  C2   C3   DOUB  N  E    4  
08I  O2A  CGA  SING  N  N    5  
08I  O1D  CGD  DOUB  N  N    6  
08I  C3   C5   SING  N  N    7  
08I  C3   C4   SING  N  N    8  
08I  O2D  CGD  SING  N  N    9  
08I  CMA  C3A  SING  N  N   10  
08I  CBA  CGA  SING  N  N   11  
08I  CBA  CAA  SING  N  N   12  
08I  CGA  O1A  DOUB  N  N   13  
08I  C5   C6   SING  N  N   14  
08I  CGD  CBD  SING  N  N   15  
08I  C6   C7   SING  N  N   16  
08I  C2A  C3A  DOUB  Y  N   17  
08I  C2A  CAA  SING  N  N   18  
08I  C2A  C1A  SING  Y  N   19  
08I  C3A  C4A  SING  Y  N   20  
08I  C7   C8   DOUB  N  E   21  
08I  CBD  CAD  SING  N  N   22  
08I  CBD  CHA  SING  N  N   23  
08I  C8   C9   SING  N  N   24  
08I  C8   C10  SING  N  N   25  
08I  OBD  CAD  DOUB  N  N   26  
08I  C1A  CHA  DOUB  Y  N   27  
08I  C1A  NA   SING  Y  N   28  
08I  CAD  C3D  SING  N  N   29  
08I  C10  C11  SING  N  N   30  
08I  C4A  CHB  DOUB  Y  N   31  
08I  C4A  NA   SING  Y  N   32  
08I  CHA  C4D  SING  Y  N   33  
08I  CHB  C1B  SING  Y  N   34  
08I  C3D  C4D  SING  Y  N   35  
08I  C3D  C2D  DOUB  Y  N   36  
08I  C4D  ND   DOUB  Y  N   37  
08I  C11  C12  SING  N  N   38  
08I  C12  C13  DOUB  N  E   39  
08I  CMB  C2B  SING  N  N   40  
08I  C1B  C2B  SING  Y  N   41  
08I  C1B  NB   DOUB  Y  N   42  
08I  C2D  CMD  SING  N  N   43  
08I  C2D  C1D  SING  Y  N   44  
08I  C2B  C3B  DOUB  Y  N   45  
08I  ND   C1D  SING  Y  N   46  
08I  C19  C18  SING  N  N   47  
08I  C15  C13  SING  N  N   48  
08I  C15  C16  SING  N  N   49  
08I  C13  C14  SING  N  N   50  
08I  C17  C18  DOUB  N  N   51  
08I  C17  C16  SING  N  N   52  
08I  NB   C4B  SING  Y  N   53  
08I  C1D  CHD  DOUB  Y  N   54  
08I  C18  C20  SING  N  N   55  
08I  C3B  C4B  SING  Y  N   56  
08I  C3B  CAB  SING  N  N   57  
08I  C4B  CHC  DOUB  Y  N   58  
08I  CHD  C4C  SING  Y  N   59  
08I  NC   C4C  SING  Y  N   60  
08I  NC   C1C  SING  Y  N   61  
08I  OBB  CAB  DOUB  N  N   62  
08I  CAB  CBB  SING  N  N   63  
08I  C4C  C3C  DOUB  Y  N   64  
08I  CHC  C1C  SING  Y  N   65  
08I  C1C  C2C  DOUB  Y  N   66  
08I  C3C  C2C  SING  Y  N   67  
08I  C3C  CAC  SING  N  N   68  
08I  C2C  CMC  SING  N  N   69  
08I  CAC  CBC  SING  N  N   70  
08I  C4   H1   SING  N  N   71  
08I  C4   H2   SING  N  N   72  
08I  C4   H3   SING  N  N   73  
08I  C5   H4   SING  N  N   74  
08I  C5   H5   SING  N  N   75  
08I  C7   H6   SING  N  N   76  
08I  C10  H7   SING  N  N   77  
08I  C10  H8   SING  N  N   78  
08I  C1   H9   SING  N  N   79  
08I  C1   H10  SING  N  N   80  
08I  C11  H11  SING  N  N   81  
08I  C11  H12  SING  N  N   82  
08I  C9   H13  SING  N  N   83  
08I  C9   H14  SING  N  N   84  
08I  C9   H15  SING  N  N   85  
08I  C12  H16  SING  N  N   86  
08I  C14  H17  SING  N  N   87  
08I  C14  H18  SING  N  N   88  
08I  C14  H19  SING  N  N   89  
08I  C15  H20  SING  N  N   90  
08I  C15  H21  SING  N  N   91  
08I  C16  H22  SING  N  N   92  
08I  C16  H23  SING  N  N   93  
08I  C17  H24  SING  N  N   94  
08I  C19  H25  SING  N  N   95  
08I  C19  H26  SING  N  N   96  
08I  C19  H27  SING  N  N   97  
08I  C2   H28  SING  N  N   98  
08I  C20  H29  SING  N  N   99  
08I  C20  H30  SING  N  N  100  
08I  C20  H31  SING  N  N  101  
08I  C6   H32  SING  N  N  102  
08I  C6   H33  SING  N  N  103  
08I  CAA  H34  SING  N  N  104  
08I  CAA  H35  SING  N  N  105  
08I  CAC  H36  SING  N  N  106  
08I  CAC  H37  SING  N  N  107  
08I  CBA  H38  SING  N  N  108  
08I  CBA  H39  SING  N  N  109  
08I  CBB  H40  SING  N  N  110  
08I  CBB  H41  SING  N  N  111  
08I  CBB  H42  SING  N  N  112  
08I  CBC  H43  SING  N  N  113  
08I  CBC  H44  SING  N  N  114  
08I  CBC  H45  SING  N  N  115  
08I  CBD  H46  SING  N  N  116  
08I  CED  H47  SING  N  N  117  
08I  CED  H48  SING  N  N  118  
08I  CED  H49  SING  N  N  119  
08I  CHB  H50  SING  N  N  120  
08I  CHC  H51  SING  N  N  121  
08I  CHD  H52  SING  N  N  122  
08I  CMA  H53  SING  N  N  123  
08I  CMA  H54  SING  N  N  124  
08I  CMA  H55  SING  N  N  125  
08I  CMB  H56  SING  N  N  126  
08I  CMB  H57  SING  N  N  127  
08I  CMB  H58  SING  N  N  128  
08I  CMC  H59  SING  N  N  129  
08I  CMC  H60  SING  N  N  130  
08I  CMC  H61  SING  N  N  131  
08I  CMD  H62  SING  N  N  132  
08I  CMD  H63  SING  N  N  133  
08I  CMD  H64  SING  N  N  134  
08I  NA   H65  SING  N  N  135  
08I  NC   H66  SING  N  N  136  
#   #
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
08I  InChI             InChI                 1.03   "InChI=1S/C55H66N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,19,21,25,27-29,51,56,58H,13-16,18,20,22-24,26H2,1-12H3/b31-19+,32-21+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t51-/m1/s1"  
08I  InChIKey          InChI                 1.03   HZSDVJXREXKBMW-FAWFAMGLSA-N  
08I  SMILES_CANONICAL  CACTVS                3.385  "CCc1c(C)c2[nH]c1cc3nc4c([C@@H](C(=O)OC)C(=O)c4c3C)c5[nH]c(cc6nc(c2)c(C(C)=O)c6C)c(C)c5CCC(=O)OC\C=C(/C)CC\C=C(C)\CC\C=C(/C)CCC=C(C)C"  
08I  SMILES            CACTVS                3.385  "CCc1c(C)c2[nH]c1cc3nc4c([CH](C(=O)OC)C(=O)c4c3C)c5[nH]c(cc6nc(c2)c(C(C)=O)c6C)c(C)c5CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C"  
08I  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c\5/c6n/c(c\c1[nH]2)/C(=C6C(=O)[C@@H]5C(=O)OC)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)C(=C3C(=O)C)C)C"  
08I  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1c(c2cc3nc(cc4c(c(c([nH]4)c5c6nc(cc1[nH]2)C(=C6C(=O)C5C(=O)OC)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C(=C3C(=O)C)C)C"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
08I  "Create component"  2021-06-07  PDBJ  
08I  "Initial release"   2021-08-18  RCSB  
##
