data_RGA
#

_chem_comp.id                                   RGA
_chem_comp.name                                 "REIDISPONGIOLIDE A"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C54 H87 N O13"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIO
XO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-08-30
_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                       958.267
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RGA
_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       2ASM
_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
RGA  O1    O1    O  0  1  N  N  N  48.512  69.658   5.698    0.021  -5.284  -0.565  O1    RGA    1  
RGA  C1    C1    C  0  1  N  N  N  49.659  69.304   5.840   -0.619  -4.656  -1.392  C1    RGA    2  
RGA  O25   O25   O  0  1  N  N  N  50.729  70.043   5.390   -0.008  -4.237  -2.514  O25   RGA    3  
RGA  C2    C2    C  0  1  N  N  N  50.106  68.001   6.472   -1.981  -4.367  -1.143  C2    RGA    4  
RGA  C3    C3    C  0  1  N  N  N  49.155  67.125   6.864   -2.523  -4.627   0.073  C3    RGA    5  
RGA  C4    C4    C  0  1  N  N  N  49.580  65.790   7.470   -3.918  -4.270   0.323  C4    RGA    6  
RGA  C5    C5    C  0  1  N  N  N  48.727  64.810   7.843   -4.485  -4.401   1.521  C5    RGA    7  
RGA  C38   C38   C  0  1  N  N  N  47.162  64.926   7.735   -3.714  -4.924   2.706  C38   RGA    8  
RGA  C6    C6    C  0  1  N  N  N  49.463  63.591   8.383   -5.932  -4.004   1.704  C6    RGA    9  
RGA  C7    C7    C  0  1  N  N  R  49.264  63.455   9.895   -6.047  -2.480   1.763  C7    RGA   10  
RGA  O7    O7    O  0  1  N  N  N  47.857  62.914  10.014   -7.071  -2.048   0.861  O7    RGA   11  
RGA  C48   C48   C  0  1  N  N  N  47.329  63.040  11.431   -6.601  -1.768  -0.459  C48   RGA   12  
RGA  C8    C8    C  0  1  N  N  N  50.284  62.447  10.433   -6.401  -2.033   3.182  C8    RGA   13  
RGA  C9    C9    C  0  1  N  N  N  51.680  62.969  10.391   -7.154  -0.724   3.134  C9    RGA   14  
RGA  C39   C39   C  0  1  N  N  N  52.598  62.384   9.632   -8.437  -0.679   3.496  C39   RGA   15  
RGA  C40   C40   C  0  1  N  N  N  53.999  62.884   9.545   -9.159   0.596   3.434  C40   RGA   16  
RGA  O40   O40   O  0  1  N  N  N  54.829  62.379   8.851  -10.244   0.703   3.971  O40   RGA   17  
RGA  C10   C10   C  0  1  N  N  N  52.034  64.185  11.204   -6.457   0.536   2.696  C10   RGA   18  
RGA  C11   C11   C  0  1  N  N  R  53.527  64.344  11.466   -7.434   1.465   1.997  C11   RGA   19  
RGA  O11   O11   O  0  1  N  N  N  54.363  63.985  10.312   -8.645   1.640   2.769  O11   RGA   20  
RGA  C12   C12   C  0  1  N  N  R  54.003  65.737  11.810   -6.791   2.845   1.796  C12   RGA   21  
RGA  C41   C41   C  0  1  N  N  N  55.426  65.696  12.375   -7.879   3.833   1.360  C41   RGA   22  
RGA  C13   C13   C  0  1  N  N  S  53.207  66.538  12.834   -5.699   2.766   0.730  C13   RGA   23  
RGA  O13   O13   O  0  1  N  N  N  52.941  65.886  14.050   -6.243   2.221  -0.475  O13   RGA   24  
RGA  C49   C49   C  0  1  N  N  N  52.016  65.943  15.143   -5.299   1.490  -1.261  C49   RGA   25  
RGA  C14   C14   C  0  1  N  N  N  53.454  68.007  13.149   -5.158   4.167   0.448  C14   RGA   26  
RGA  C15   C15   C  0  1  N  N  S  53.110  68.983  11.972   -3.634   4.138   0.322  C15   RGA   27  
RGA  O15   O15   O  0  1  N  N  N  53.844  70.154  12.428   -3.087   5.311   0.929  O15   RGA   28  
RGA  C50   C50   C  0  1  N  N  N  53.826  71.324  11.558   -1.781   5.126   1.480  C50   RGA   29  
RGA  C16   C16   C  0  1  N  N  N  51.545  69.180  12.086   -3.243   4.108  -1.135  C16   RGA   30  
RGA  C17   C17   C  0  1  N  N  N  50.901  68.779  10.983   -2.026   3.761  -1.455  C17   RGA   31  
RGA  C18   C18   C  0  1  N  N  S  49.382  68.943  10.935   -1.555   3.679  -2.884  C18   RGA   32  
RGA  C42   C42   C  0  1  N  N  N  48.732  67.596  10.737   -2.696   3.213  -3.787  C42   RGA   33  
RGA  C19   C19   C  0  1  N  N  S  48.900  69.978   9.881   -0.402   2.670  -2.945  C19   RGA   34  
RGA  O19   O19   O  0  1  N  N  N  47.470  70.104   9.981   -0.860   1.414  -2.437  O19   RGA   35  
RGA  C51   C51   C  0  1  N  N  N  46.713  69.861   8.788   -2.258   1.186  -2.627  C51   RGA   36  
RGA  C20   C20   C  0  1  N  N  N  49.481  71.347  10.203    0.115   2.499  -4.368  C20   RGA   37  
RGA  C21   C21   C  0  1  N  N  R  49.353  72.459   9.177    1.270   1.490  -4.391  C21   RGA   38  
RGA  O21   O21   O  0  1  N  N  N  49.573  73.724   9.790    2.038   1.612  -3.194  O21   RGA   39  
RGA  C52   C52   C  0  1  N  N  N  49.099  74.999   9.372    3.451   1.579  -3.403  C52   RGA   40  
RGA  C22   C22   C  0  1  N  N  N  50.216  72.359   7.948    0.709   0.096  -4.507  C22   RGA   41  
RGA  C23   C23   C  0  1  N  N  N  49.886  72.470   6.673    1.041  -0.838  -3.650  C23   RGA   42  
RGA  C24   C24   C  0  1  N  N  S  50.831  72.415   5.471    0.456  -2.220  -3.743  C24   RGA   43  
RGA  C43   C43   C  0  1  N  N  N  50.490  73.723   4.762   -1.059  -2.127  -3.941  C43   RGA   44  
RGA  C25   C25   C  0  1  N  N  S  50.357  71.205   4.638    0.741  -3.021  -2.469  C25   RGA   45  
RGA  C26   C26   C  0  1  N  N  S  51.208  71.130   3.312    0.338  -2.198  -1.245  C26   RGA   46  
RGA  C44   C44   C  0  1  N  N  N  52.724  70.877   3.560    0.252  -3.112  -0.021  C44   RGA   47  
RGA  C27   C27   C  0  1  N  N  S  50.697  69.956   2.446    1.383  -1.109  -0.996  C27   RGA   48  
RGA  O27   O27   O  0  1  N  N  N  49.330  70.300   2.095    1.257  -0.626   0.343  O27   RGA   49  
RGA  C53   C53   C  0  1  N  N  N  48.392  69.234   2.222    0.335   0.456   0.487  C53   RGA   50  
RGA  C28   C28   C  0  1  N  N  S  51.443  69.818   1.084    2.783  -1.689  -1.200  C28   RGA   51  
RGA  C45   C45   C  0  1  N  N  N  50.845  68.618   0.291    3.150  -1.628  -2.684  C45   RGA   52  
RGA  C29   C29   C  0  1  N  N  N  51.484  71.039   0.160    3.796  -0.876  -0.390  C29   RGA   53  
RGA  C30   C30   C  0  1  N  N  N  52.324  70.811  -1.125    5.096  -1.671  -0.255  C30   RGA   54  
RGA  C31   C31   C  0  1  N  N  N  52.481  72.171  -1.874    6.093  -0.870   0.543  C31   RGA   55  
RGA  O31   O31   O  0  1  N  N  N  52.068  73.253  -1.549    5.794   0.224   0.960  O31   RGA   56  
RGA  C32   C32   C  0  1  N  N  R  53.271  71.857  -3.127    7.463  -1.433   0.820  C32   RGA   57  
RGA  C46   C46   C  0  1  N  N  N  54.487  72.876  -3.145    7.406  -2.324   2.063  C46   RGA   58  
RGA  C33   C33   C  0  1  N  N  R  52.325  72.187  -4.341    8.447  -0.286   1.060  C33   RGA   59  
RGA  O33   O33   O  0  1  N  N  N  51.305  71.219  -4.137    8.500   0.546  -0.101  O33   RGA   60  
RGA  C54   C54   C  0  1  N  N  N  50.122  71.581  -4.834    8.640   1.939   0.189  C54   RGA   61  
RGA  C34   C34   C  0  1  N  N  N  53.067  71.883  -5.702    9.838  -0.858   1.341  C34   RGA   62  
RGA  C35   C35   C  0  1  N  N  N  53.670  70.458  -5.837   10.803   0.271   1.597  C35   RGA   63  
RGA  C36   C36   C  0  1  N  N  N  55.012  70.447  -5.913   11.544   0.271   2.688  C36   RGA   64  
RGA  N36   N36   N  0  1  N  N  N  55.638  69.152  -6.034   12.436   1.314   2.924  N36   RGA   65  
RGA  C47   C47   C  0  1  N  N  N  54.923  67.872  -6.140   12.551   2.411   1.960  C47   RGA   66  
RGA  C37   C37   C  0  1  N  N  N  57.069  69.137  -5.970   13.192   1.314   4.039  C37   RGA   67  
RGA  O37   O37   O  0  1  N  N  N  57.737  68.143  -5.980   13.969   2.223   4.245  O37   RGA   68  
RGA  H2    H2    H  0  1  N  N  N  51.147  67.683   6.650   -2.610  -3.952  -1.923  H2    RGA   69  
RGA  H3    H3    H  0  1  N  N  N  48.119  67.470   6.703   -1.914  -5.094   0.831  H3    RGA   70  
RGA  H4    H4    H  0  1  N  N  N  50.626  65.499   7.660   -4.507  -3.892  -0.507  H4    RGA   71  
RGA  H381  1H38  H  0  0  N  N  N  46.458  64.117   8.042   -2.692  -5.150   2.403  H381  RGA   72  
RGA  H382  2H38  H  0  0  N  N  N  46.862  65.849   8.283   -3.702  -4.169   3.492  H382  RGA   73  
RGA  H383  3H38  H  0  0  N  N  N  46.923  65.184   6.676   -4.192  -5.830   3.079  H383  RGA   74  
RGA  H61   1H6   H  0  1  N  N  N  49.168  62.660   7.844   -6.512  -4.377   0.861  H61   RGA   75  
RGA  H62   2H6   H  0  1  N  N  N  50.544  63.609   8.110   -6.312  -4.439   2.626  H62   RGA   76  
RGA  H7    H7    H  0  1  N  N  N  49.401  64.403  10.465   -5.098  -2.031   1.470  H7    RGA   77  
RGA  H481  1H48  H  0  0  N  N  N  46.291  62.641  11.518   -5.853  -0.976  -0.418  H481  RGA   78  
RGA  H482  2H48  H  0  0  N  N  N  48.014  62.557  12.165   -6.156  -2.667  -0.885  H482  RGA   79  
RGA  H483  3H48  H  0  0  N  N  N  47.393  64.090  11.798   -7.437  -1.447  -1.081  H483  RGA   80  
RGA  H81   1H8   H  0  1  N  N  N  50.012  62.111  11.460   -7.031  -2.791   3.653  H81   RGA   81  
RGA  H82   2H8   H  0  1  N  N  N  50.204  61.471   9.898   -5.491  -1.908   3.765  H82   RGA   82  
RGA  H39   H39   H  0  1  N  N  N  52.207  61.507   9.088   -8.944  -1.575   3.826  H39   RGA   83  
RGA  H101  1H10  H  0  0  N  N  N  51.619  65.105  10.731   -6.037   1.037   3.566  H101  RGA   84  
RGA  H102  2H10  H  0  0  N  N  N  51.465  64.193  12.163   -5.650   0.277   2.005  H102  RGA   85  
RGA  H11   H11   H  0  1  N  N  N  53.641  63.659  12.338   -7.686   1.060   1.014  H11   RGA   86  
RGA  H12   H12   H  0  1  N  N  N  53.891  66.248  10.825   -6.353   3.183   2.739  H12   RGA   87  
RGA  H411  1H41  H  0  0  N  N  N  55.777  66.723  12.628   -8.648   3.890   2.131  H411  RGA   88  
RGA  H412  2H41  H  0  0  N  N  N  55.505  65.004  13.246   -7.438   4.819   1.213  H412  RGA   89  
RGA  H413  3H41  H  0  0  N  N  N  56.130  65.176  11.684   -8.326   3.492   0.426  H413  RGA   90  
RGA  H13   H13   H  0  1  N  N  N  52.340  66.581  12.133   -4.888   2.126   1.081  H13   RGA   91  
RGA  H491  1H49  H  0  0  N  N  N  51.804  65.425  16.107   -5.789   1.109  -2.157  H491  RGA   92  
RGA  H492  2H49  H  0  0  N  N  N  52.106  67.006  15.466   -4.478   2.147  -1.547  H492  RGA   93  
RGA  H493  3H49  H  0  0  N  N  N  51.035  65.863  14.619   -4.910   0.656  -0.677  H493  RGA   94  
RGA  H141  1H14  H  0  0  N  N  N  52.908  68.304  14.074   -5.586   4.542  -0.485  H141  RGA   95  
RGA  H142  2H14  H  0  0  N  N  N  54.504  68.161  13.489   -5.421   4.841   1.261  H142  RGA   96  
RGA  H15   H15   H  0  1  N  N  N  53.355  68.699  10.921   -3.234   3.256   0.821  H15   RGA   97  
RGA  H501  1H50  H  0  0  N  N  N  54.388  72.221  11.907   -1.437   6.061   1.921  H501  RGA   98  
RGA  H502  2H50  H  0  0  N  N  N  54.178  71.036  10.539   -1.817   4.353   2.247  H502  RGA   99  
RGA  H503  3H50  H  0  0  N  N  N  52.770  71.608  11.337   -1.094   4.822   0.690  H503  RGA  100  
RGA  H16   H16   H  0  1  N  N  N  50.925  69.582  12.904   -3.969   4.392  -1.883  H16   RGA  101  
RGA  H17   H17   H  0  1  N  N  N  51.552  68.358  10.198   -1.322   3.527  -0.660  H17   RGA  102  
RGA  H18   H18   H  0  1  N  N  N  49.063  69.364  11.916   -1.197   4.655  -3.208  H18   RGA  103  
RGA  H421  1H42  H  0  0  N  N  N  47.624  67.715  10.702   -3.425   4.016  -3.895  H421  RGA  104  
RGA  H422  2H42  H  0  0  N  N  N  49.126  67.067   9.837   -2.298   2.950  -4.768  H422  RGA  105  
RGA  H423  3H42  H  0  0  N  N  N  49.050  66.858  11.509   -3.177   2.341  -3.344  H423  RGA  106  
RGA  H19   H19   H  0  1  N  N  N  49.218  69.638   8.867    0.407   3.035  -2.306  H19   RGA  107  
RGA  H511  1H51  H  0  0  N  N  N  45.605  69.958   8.865   -2.553   0.278  -2.100  H511  RGA  108  
RGA  H512  2H51  H  0  0  N  N  N  47.088  70.516   7.968   -2.821   2.033  -2.234  H512  RGA  109  
RGA  H513  3H51  H  0  0  N  N  N  46.971  68.855   8.381   -2.467   1.073  -3.691  H513  RGA  110  
RGA  H201  1H20  H  0  0  N  N  N  49.054  71.700  11.170   -0.674   2.119  -5.017  H201  RGA  111  
RGA  H202  2H20  H  0  0  N  N  N  50.556  71.227  10.470    0.469   3.455  -4.752  H202  RGA  112  
RGA  H21   H21   H  0  1  N  N  N  48.308  72.342   8.804    1.903   1.693  -5.252  H21   RGA  113  
RGA  H521  1H52  H  0  0  N  N  N  49.271  75.990   9.852    3.951   1.333  -2.467  H521  RGA  114  
RGA  H522  2H52  H  0  0  N  N  N  49.436  75.113   8.315    3.690   0.824  -4.152  H522  RGA  115  
RGA  H523  3H52  H  0  0  N  N  N  47.992  74.895   9.285    3.789   2.555  -3.750  H523  RGA  116  
RGA  H22   H22   H  0  1  N  N  N  51.301  72.167   7.989    0.028  -0.123  -5.322  H22   RGA  117  
RGA  H23   H23   H  0  1  N  N  N  48.794  72.612   6.610    1.763  -0.614  -2.875  H23   RGA  118  
RGA  H24   H24   H  0  1  N  N  N  51.921  72.311   5.678    0.895  -2.740  -4.592  H24   RGA  119  
RGA  H431  1H43  H  0  0  N  N  N  51.178  73.682   3.886   -1.272  -1.661  -4.904  H431  RGA  120  
RGA  H432  2H43  H  0  0  N  N  N  49.412  73.864   4.515   -1.490  -3.128  -3.920  H432  RGA  121  
RGA  H433  3H43  H  0  0  N  N  N  50.569  74.640   5.390   -1.494  -1.527  -3.143  H433  RGA  122  
RGA  H25   H25   H  0  1  N  N  N  49.266  71.278   4.417    1.808  -3.252  -2.418  H25   RGA  123  
RGA  H26   H26   H  0  1  N  N  N  51.090  72.120   2.813   -0.634  -1.736  -1.422  H26   RGA  124  
RGA  H441  1H44  H  0  0  N  N  N  53.325  70.824   2.622    1.020  -3.883  -0.089  H441  RGA  125  
RGA  H442  2H44  H  0  0  N  N  N  53.143  71.641   4.255    0.406  -2.524   0.883  H442  RGA  126  
RGA  H443  3H44  H  0  0  N  N  N  52.875  69.961   4.178   -0.731  -3.582   0.014  H443  RGA  127  
RGA  H27   H27   H  0  1  N  N  N  50.834  69.011   3.023    1.225  -0.287  -1.694  H27   RGA  128  
RGA  H531  1H53  H  0  0  N  N  N  47.342  69.498   1.952   -0.610   0.193   0.013  H531  RGA  129  
RGA  H532  2H53  H  0  0  N  N  N  48.730  68.349   1.633    0.168   0.653   1.546  H532  RGA  130  
RGA  H533  3H53  H  0  0  N  N  N  48.430  68.807   3.251    0.745   1.348   0.013  H533  RGA  131  
RGA  H28   H28   H  0  1  N  N  N  52.505  69.671   1.387    2.799  -2.727  -0.864  H28   RGA  132  
RGA  H451  1H45  H  0  0  N  N  N  51.378  68.519  -0.683    3.279  -0.588  -2.983  H451  RGA  133  
RGA  H452  2H45  H  0  0  N  N  N  50.861  67.671   0.880    4.079  -2.172  -2.851  H452  RGA  134  
RGA  H453  3H45  H  0  0  N  N  N  49.740  68.704   0.161    2.353  -2.079  -3.274  H453  RGA  135  
RGA  H291  1H29  H  0  0  N  N  N  50.452  71.375  -0.096    3.996   0.065  -0.901  H291  RGA  136  
RGA  H292  2H29  H  0  0  N  N  N  51.840  71.940   0.711    3.389  -0.673   0.601  H292  RGA  137  
RGA  H301  1H30  H  0  0  N  N  N  53.305  70.327  -0.911    4.895  -2.612   0.256  H301  RGA  138  
RGA  H302  2H30  H  0  0  N  N  N  51.896  70.013  -1.776    5.503  -1.874  -1.245  H302  RGA  139  
RGA  H32   H32   H  0  1  N  N  N  53.626  70.801  -3.171    7.793  -2.023  -0.035  H32   RGA  140  
RGA  H461  1H46  H  0  0  N  N  N  55.068  72.644  -4.067    6.705  -3.141   1.892  H461  RGA  141  
RGA  H462  2H46  H  0  0  N  N  N  54.173  73.943  -3.072    8.397  -2.732   2.263  H462  RGA  142  
RGA  H463  3H46  H  0  0  N  N  N  55.101  72.852  -2.214    7.076  -1.735   2.918  H463  RGA  143  
RGA  H33   H33   H  0  1  N  N  N  51.980  73.246  -4.393    8.117   0.303   1.915  H33   RGA  144  
RGA  H541  1H54  H  0  0  N  N  N  49.321  70.821  -4.673    8.584   2.510  -0.738  H541  RGA  145  
RGA  H542  2H54  H  0  0  N  N  N  49.779  72.606  -4.561    7.839   2.253   0.858  H542  RGA  146  
RGA  H543  3H54  H  0  0  N  N  N  50.317  71.752  -5.918    9.603   2.115   0.667  H543  RGA  147  
RGA  H341  1H34  H  0  0  N  N  N  52.386  72.091  -6.560    9.794  -1.504   2.218  H341  RGA  148  
RGA  H342  2H34  H  0  0  N  N  N  53.856  72.648  -5.883   10.174  -1.436   0.480  H342  RGA  149  
RGA  H35   H35   H  0  1  N  N  N  53.159  69.481  -5.877   10.888   1.080   0.886  H35   RGA  150  
RGA  H36   H36   H  0  1  N  N  N  55.548  71.409  -5.879   11.459  -0.538   3.399  H36   RGA  151  
RGA  H471  1H47  H  0  0  N  N  N  55.406  66.871  -6.233   11.844   3.199   2.220  H471  RGA  152  
RGA  H472  2H47  H  0  0  N  N  N  54.237  67.815  -5.262   13.565   2.810   1.984  H472  RGA  153  
RGA  H473  3H47  H  0  0  N  N  N  54.219  67.968  -6.999   12.330   2.040   0.959  H473  RGA  154  
RGA  H37   H37   H  0  1  N  N  N  57.745  70.005  -5.904   13.107   0.505   4.750  H37   RGA  155  
#   #
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
RGA  O1   C1    DOUB  N  N    1  
RGA  C1   O25   SING  N  N    2  
RGA  C1   C2    SING  N  N    3  
RGA  O25  C25   SING  N  N    4  
RGA  C2   C3    DOUB  N  E    5  
RGA  C2   H2    SING  N  N    6  
RGA  C3   C4    SING  N  N    7  
RGA  C3   H3    SING  N  N    8  
RGA  C4   C5    DOUB  N  E    9  
RGA  C4   H4    SING  N  N   10  
RGA  C5   C38   SING  N  N   11  
RGA  C5   C6    SING  N  N   12  
RGA  C38  H381  SING  N  N   13  
RGA  C38  H382  SING  N  N   14  
RGA  C38  H383  SING  N  N   15  
RGA  C6   C7    SING  N  N   16  
RGA  C6   H61   SING  N  N   17  
RGA  C6   H62   SING  N  N   18  
RGA  C7   O7    SING  N  N   19  
RGA  C7   C8    SING  N  N   20  
RGA  C7   H7    SING  N  N   21  
RGA  O7   C48   SING  N  N   22  
RGA  C48  H481  SING  N  N   23  
RGA  C48  H482  SING  N  N   24  
RGA  C48  H483  SING  N  N   25  
RGA  C8   C9    SING  N  N   26  
RGA  C8   H81   SING  N  N   27  
RGA  C8   H82   SING  N  N   28  
RGA  C9   C39   DOUB  N  N   29  
RGA  C9   C10   SING  N  N   30  
RGA  C39  C40   SING  N  N   31  
RGA  C39  H39   SING  N  N   32  
RGA  C40  O40   DOUB  N  N   33  
RGA  C40  O11   SING  N  N   34  
RGA  C10  C11   SING  N  N   35  
RGA  C10  H101  SING  N  N   36  
RGA  C10  H102  SING  N  N   37  
RGA  C11  O11   SING  N  N   38  
RGA  C11  C12   SING  N  N   39  
RGA  C11  H11   SING  N  N   40  
RGA  C12  C41   SING  N  N   41  
RGA  C12  C13   SING  N  N   42  
RGA  C12  H12   SING  N  N   43  
RGA  C41  H411  SING  N  N   44  
RGA  C41  H412  SING  N  N   45  
RGA  C41  H413  SING  N  N   46  
RGA  C13  O13   SING  N  N   47  
RGA  C13  C14   SING  N  N   48  
RGA  C13  H13   SING  N  N   49  
RGA  O13  C49   SING  N  N   50  
RGA  C49  H491  SING  N  N   51  
RGA  C49  H492  SING  N  N   52  
RGA  C49  H493  SING  N  N   53  
RGA  C14  C15   SING  N  N   54  
RGA  C14  H141  SING  N  N   55  
RGA  C14  H142  SING  N  N   56  
RGA  C15  O15   SING  N  N   57  
RGA  C15  C16   SING  N  N   58  
RGA  C15  H15   SING  N  N   59  
RGA  O15  C50   SING  N  N   60  
RGA  C50  H501  SING  N  N   61  
RGA  C50  H502  SING  N  N   62  
RGA  C50  H503  SING  N  N   63  
RGA  C16  C17   DOUB  N  E   64  
RGA  C16  H16   SING  N  N   65  
RGA  C17  C18   SING  N  N   66  
RGA  C17  H17   SING  N  N   67  
RGA  C18  C42   SING  N  N   68  
RGA  C18  C19   SING  N  N   69  
RGA  C18  H18   SING  N  N   70  
RGA  C42  H421  SING  N  N   71  
RGA  C42  H422  SING  N  N   72  
RGA  C42  H423  SING  N  N   73  
RGA  C19  O19   SING  N  N   74  
RGA  C19  C20   SING  N  N   75  
RGA  C19  H19   SING  N  N   76  
RGA  O19  C51   SING  N  N   77  
RGA  C51  H511  SING  N  N   78  
RGA  C51  H512  SING  N  N   79  
RGA  C51  H513  SING  N  N   80  
RGA  C20  C21   SING  N  N   81  
RGA  C20  H201  SING  N  N   82  
RGA  C20  H202  SING  N  N   83  
RGA  C21  O21   SING  N  N   84  
RGA  C21  C22   SING  N  N   85  
RGA  C21  H21   SING  N  N   86  
RGA  O21  C52   SING  N  N   87  
RGA  C52  H521  SING  N  N   88  
RGA  C52  H522  SING  N  N   89  
RGA  C52  H523  SING  N  N   90  
RGA  C22  C23   DOUB  N  E   91  
RGA  C22  H22   SING  N  N   92  
RGA  C23  C24   SING  N  N   93  
RGA  C23  H23   SING  N  N   94  
RGA  C24  C43   SING  N  N   95  
RGA  C24  C25   SING  N  N   96  
RGA  C24  H24   SING  N  N   97  
RGA  C43  H431  SING  N  N   98  
RGA  C43  H432  SING  N  N   99  
RGA  C43  H433  SING  N  N  100  
RGA  C25  C26   SING  N  N  101  
RGA  C25  H25   SING  N  N  102  
RGA  C26  C44   SING  N  N  103  
RGA  C26  C27   SING  N  N  104  
RGA  C26  H26   SING  N  N  105  
RGA  C44  H441  SING  N  N  106  
RGA  C44  H442  SING  N  N  107  
RGA  C44  H443  SING  N  N  108  
RGA  C27  O27   SING  N  N  109  
RGA  C27  C28   SING  N  N  110  
RGA  C27  H27   SING  N  N  111  
RGA  O27  C53   SING  N  N  112  
RGA  C53  H531  SING  N  N  113  
RGA  C53  H532  SING  N  N  114  
RGA  C53  H533  SING  N  N  115  
RGA  C28  C45   SING  N  N  116  
RGA  C28  C29   SING  N  N  117  
RGA  C28  H28   SING  N  N  118  
RGA  C45  H451  SING  N  N  119  
RGA  C45  H452  SING  N  N  120  
RGA  C45  H453  SING  N  N  121  
RGA  C29  C30   SING  N  N  122  
RGA  C29  H291  SING  N  N  123  
RGA  C29  H292  SING  N  N  124  
RGA  C30  C31   SING  N  N  125  
RGA  C30  H301  SING  N  N  126  
RGA  C30  H302  SING  N  N  127  
RGA  C31  O31   DOUB  N  N  128  
RGA  C31  C32   SING  N  N  129  
RGA  C32  C46   SING  N  N  130  
RGA  C32  C33   SING  N  N  131  
RGA  C32  H32   SING  N  N  132  
RGA  C46  H461  SING  N  N  133  
RGA  C46  H462  SING  N  N  134  
RGA  C46  H463  SING  N  N  135  
RGA  C33  O33   SING  N  N  136  
RGA  C33  C34   SING  N  N  137  
RGA  C33  H33   SING  N  N  138  
RGA  O33  C54   SING  N  N  139  
RGA  C54  H541  SING  N  N  140  
RGA  C54  H542  SING  N  N  141  
RGA  C54  H543  SING  N  N  142  
RGA  C34  C35   SING  N  N  143  
RGA  C34  H341  SING  N  N  144  
RGA  C34  H342  SING  N  N  145  
RGA  C35  C36   DOUB  N  E  146  
RGA  C35  H35   SING  N  N  147  
RGA  C36  N36   SING  N  N  148  
RGA  C36  H36   SING  N  N  149  
RGA  N36  C47   SING  N  N  150  
RGA  N36  C37   SING  N  N  151  
RGA  C47  H471  SING  N  N  152  
RGA  C47  H472  SING  N  N  153  
RGA  C47  H473  SING  N  N  154  
RGA  C37  O37   DOUB  N  N  155  
RGA  C37  H37   SING  N  N  156  
#   #
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
RGA  SMILES            ACDLabs               10.04  "O=CN(\C=C\CC(OC)C(C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC(OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(OC)CC(OC)C=CC1C)C)C2)C)C"  
RGA  InChI             InChI                 1.03   "InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1"  
RGA  InChIKey          InChI                 1.03   LOYDTENNTZZQJM-DIUYYEMASA-N  
RGA  SMILES_CANONICAL  CACTVS                3.385  "CO[C@@H]1CC(=C/C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](OC)[C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C@H]2CC(=CC(=O)O2)C1)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)/C"  
RGA  SMILES            CACTVS                3.385  "CO[CH]1CC(=CC=CC(=O)O[CH]([CH](C)C=C[CH](C[CH](OC)[CH](C)C=C[CH](C[CH](OC)[CH](C)[CH]2CC(=CC(=O)O2)C1)OC)OC)[CH](C)[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC=CN(C)C=O)OC)C"  
RGA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.5  "C[C@H]1/C=C/[C@H](C[C@@H]([C@H]([C@H]2CC(=CC(=O)O2)C[C@@H](C/C(=C/C=C/C(=O)O[C@@H]([C@H](/C=C/[C@@H](C[C@@H]1OC)OC)C)[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC)/C)OC)C)OC)OC"  
RGA  SMILES            "OpenEye OEToolkits"  1.7.5  "CC1C=CC(CC(C(C2CC(=CC(=O)O2)CC(CC(=CC=CC(=O)OC(C(C=CC(CC1OC)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)C)OC)OC"  
#   #
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
RGA  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-{(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl}-N-methylformamide"  
RGA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methyl-methanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RGA  "Create component"    2005-08-30  RCSB  
RGA  "Modify descriptor"   2011-06-04  RCSB  
RGA  "Modify descriptor"   2012-01-05  RCSB  
RGA  "Modify coordinates"  2012-01-05  RCSB  
RGA  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RGA
_pdbx_chem_comp_synonyms.name        "N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
