data_SRN
# 
_chem_comp.id                                    SRN 
_chem_comp.name                                  "SORANGICIN A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C47 H66 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        807.020 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SRN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
SRN O11  O11  O 0 1 N N N 46.713 93.864  28.730 0.795  -1.205 12.212 O11  SRN 1   
SRN C45  C45  C 0 1 N N N 47.570 94.571  29.343 1.510  -0.244 11.964 C45  SRN 2   
SRN O10  O10  O 0 1 N N N 47.596 94.691  30.591 1.571  0.857  12.758 O10  SRN 3   
SRN C44  C44  C 0 1 N N N 48.641 95.331  28.579 2.406  -0.103 10.754 C44  SRN 4   
SRN C43  C43  C 0 1 N N N 49.260 94.448  27.494 2.303  -1.282 9.784  C43  SRN 5   
SRN C42  C42  C 0 1 N N N 49.330 95.171  26.150 3.162  -1.083 8.531  C42  SRN 6   
SRN C41  C41  C 0 1 N N N 49.492 94.158  25.016 3.072  -2.249 7.538  C41  SRN 7   
SRN C39  C39  C 0 1 N N R 50.901 94.108  24.405 3.861  -2.075 6.225  C39  SRN 8   
SRN C40  C40  C 0 1 N N N 51.059 92.951  23.426 3.699  -3.273 5.285  C40  SRN 9   
SRN C38  C38  C 0 1 N N N 51.150 95.429  23.722 3.382  -0.823 5.520  C38  SRN 10  
SRN C36  C36  C 0 1 N N N 52.028 96.273  24.264 4.099  0.270  5.192  C36  SRN 11  
SRN C37  C37  C 0 1 N N N 52.740 95.902  25.538 5.554  0.482  5.499  C37  SRN 12  
SRN C32  C32  C 0 1 N N S 52.241 97.623  23.645 3.451  1.407  4.469  C32  SRN 13  
SRN C33  C33  C 0 1 N N S 53.641 98.055  23.165 3.506  1.261  2.937  C33  SRN 14  
SRN C47  C47  C 0 1 N N N 53.613 99.117  22.101 2.625  2.284  2.284  C47  SRN 15  
SRN C46  C46  C 0 1 N N N 52.496 99.501  21.496 1.688  2.948  2.972  C46  SRN 16  
SRN O1   O1   O 0 1 N N N 54.188 96.953  22.419 2.993  -0.033 2.550  O1   SRN 17  
SRN O7   O7   O 0 1 N N N 51.076 98.013  22.913 2.083  1.488  4.891  O7   SRN 18  
SRN C31  C31  C 0 1 N N S 51.123 98.985  21.872 1.401  2.671  4.427  C31  SRN 19  
SRN C30  C30  C 0 1 N N N 50.210 100.119 22.302 1.715  3.845  5.371  C30  SRN 20  
SRN C29  C29  C 0 1 N N N 48.785 99.627  22.455 0.962  5.105  5.050  C29  SRN 21  
SRN C28  C28  C 0 1 N N N 48.337 99.098  23.593 1.580  6.240  4.695  C28  SRN 22  
SRN C27  C27  C 0 1 N N N 46.900 98.650  23.640 0.892  7.529  4.350  C27  SRN 23  
SRN C26  C26  C 0 1 N N N 46.786 97.312  24.359 0.878  7.835  2.844  C26  SRN 24  
SRN C25  C25  C 0 1 N N N 45.472 96.663  23.994 2.229  7.686  2.198  C25  SRN 25  
SRN C24  C24  C 0 1 N N N 44.672 96.272  24.978 2.446  6.903  1.130  C24  SRN 26  
SRN C23  C23  C 0 1 N N S 43.341 95.620  24.683 3.766  6.564  0.476  C23  SRN 27  
SRN O6   O6   O 0 1 N N N 42.280 96.509  25.037 3.738  5.152  0.280  O6   SRN 28  
SRN C22  C22  C 0 1 N N S 43.211 94.307  25.450 5.044  6.991  1.244  C22  SRN 29  
SRN O5   O5   O 0 1 N N N 42.852 94.556  26.803 5.150  8.410  1.133  O5   SRN 30  
SRN C21  C21  C 0 1 N N R 44.503 93.509  25.379 6.338  6.330  0.709  C21  SRN 31  
SRN O9   O9   O 0 1 N N N 44.736 93.236  24.001 6.287  4.932  1.019  O9   SRN 32  
SRN C20  C20  C 0 1 N N N 44.409 92.190  26.148 7.612  6.933  1.327  C20  SRN 33  
SRN C19  C19  C 0 1 N N S 45.612 91.297  25.830 8.865  6.160  0.904  C19  SRN 34  
SRN O4   O4   O 0 1 N N N 46.808 91.942  26.267 9.127  6.416  -0.478 O4   SRN 35  
SRN C17  C17  C 0 1 N N R 45.731 91.074  24.339 8.698  4.639  1.090  C17  SRN 36  
SRN C18  C18  C 0 1 N N N 44.527 90.306  23.801 8.788  4.272  2.576  C18  SRN 37  
SRN C16  C16  C 0 1 N N R 45.898 92.453  23.716 7.369  4.192  0.441  C16  SRN 38  
SRN C15  C15  C 0 1 N N N 46.057 92.386  22.208 7.076  2.693  0.618  C15  SRN 39  
SRN C14  C14  C 0 1 N N N 47.482 92.145  21.763 5.878  2.291  -0.196 C14  SRN 40  
SRN C13  C13  C 0 1 N N N 47.682 91.200  20.848 5.927  1.532  -1.300 C13  SRN 41  
SRN C12  C12  C 0 1 N N S 49.070 90.928  20.340 4.717  1.224  -2.142 C12  SRN 42  
SRN O8   O8   O 0 1 N N N 49.010 91.032  18.896 4.644  -0.203 -2.282 O8   SRN 43  
SRN C35  C35  C 0 1 N N R 50.084 90.459  18.115 3.819  -0.704 -3.344 C35  SRN 44  
SRN C34  C34  C 0 1 N N N 50.124 88.987  18.471 4.364  -0.187 -4.656 C34  SRN 45  
SRN C9   C9   C 0 1 N N R 50.746 89.118  19.853 3.904  1.257  -4.532 C9   SRN 46  
SRN C10  C10  C 0 1 N N R 49.624 89.563  20.803 4.801  1.960  -3.503 C10  SRN 47  
SRN C11  C11  C 0 1 N N N 50.110 89.553  22.258 4.428  3.439  -3.360 C11  SRN 48  
SRN O3   O3   O 0 1 N N N 51.754 90.147  19.728 2.562  1.186  -3.999 O3   SRN 49  
SRN C8   C8   C 0 1 N N R 51.481 90.928  18.549 2.400  -0.122 -3.400 C8   SRN 50  
SRN C7   C7   C 0 1 N N N 51.573 92.423  18.799 1.559  -0.038 -2.160 C7   SRN 51  
SRN C6   C6   C 0 1 N N N 52.343 92.884  19.774 1.734  -0.764 -1.045 C6   SRN 52  
SRN C5   C5   C 0 1 N N N 52.437 94.199  20.000 0.830  -0.699 0.085  C5   SRN 53  
SRN C4   C4   C 0 1 N N N 53.187 94.744  20.982 0.889  -1.450 1.197  C4   SRN 54  
SRN C3   C3   C 0 1 N N N 53.934 94.029  21.843 1.886  -2.446 1.516  C3   SRN 55  
SRN C2   C2   C 0 1 N N N 54.690 94.535  22.831 3.174  -2.242 1.829  C2   SRN 56  
SRN C1   C1   C 0 1 N N N 54.860 95.854  23.150 3.843  -0.931 1.989  C1   SRN 57  
SRN O2   O2   O 0 1 N N N 55.601 96.153  24.093 5.023  -0.764 1.720  O2   SRN 58  
SRN H10  H10  H 0 1 N N N 48.238 95.220  31.050 0.997  0.828  13.553 H10  SRN 59  
SRN H441 1H44 H 0 0 N N N 49.416 95.752  29.262 3.443  0.013  11.087 H441 SRN 60  
SRN H442 2H44 H 0 0 N N N 48.250 96.288  28.160 2.101  0.811  10.232 H442 SRN 61  
SRN H431 1H43 H 0 0 N N N 48.722 93.475  27.405 2.586  -2.214 10.288 H431 SRN 62  
SRN H432 2H43 H 0 0 N N N 50.261 94.066  27.803 1.252  -1.382 9.489  H432 SRN 63  
SRN H421 1H42 H 0 0 N N N 50.131 95.946  26.135 4.214  -0.974 8.821  H421 SRN 64  
SRN H422 2H42 H 0 0 N N N 48.452 95.840  25.990 2.886  -0.145 8.037  H422 SRN 65  
SRN H411 1H41 H 0 0 N N N 48.730 94.338  24.222 3.416  -3.156 8.053  H411 SRN 66  
SRN H412 2H41 H 0 0 N N N 49.179 93.143  25.354 2.013  -2.418 7.300  H412 SRN 67  
SRN H39  H39  H 0 1 N N N 51.651 93.935  25.212 4.926  -1.992 6.455  H39  SRN 68  
SRN H401 1H40 H 0 0 N N N 50.275 92.982  22.633 4.195  -3.088 4.325  H401 SRN 69  
SRN H402 2H40 H 0 0 N N N 52.081 92.915  22.983 2.644  -3.487 5.083  H402 SRN 70  
SRN H403 3H40 H 0 0 N N N 50.790 91.979  23.902 4.151  -4.174 5.712  H403 SRN 71  
SRN H38  H38  H 0 1 N N N 50.674 95.790  22.795 2.325  -0.832 5.253  H38  SRN 72  
SRN H371 1H37 H 0 0 N N N 53.243 94.918  25.388 5.983  -0.284 6.147  H371 SRN 73  
SRN H372 2H37 H 0 0 N N N 53.474 96.608  25.991 5.693  1.441  6.012  H372 SRN 74  
SRN H373 3H37 H 0 0 N N N 51.975 95.646  26.308 6.135  0.503  4.572  H373 SRN 75  
SRN H32  H32  H 0 1 N N N 52.341 98.340  24.493 3.977  2.320  4.773  H32  SRN 76  
SRN H33  H33  H 0 1 N N N 54.186 98.394  24.077 4.538  1.400  2.594  H33  SRN 77  
SRN H47  H47  H 0 1 N N N 54.495 99.666  21.729 2.756  2.482  1.225  H47  SRN 78  
SRN H46  H46  H 0 1 N N N 52.704 100.233 20.698 1.077  3.684  2.457  H46  SRN 79  
SRN H31  H31  H 0 1 N N N 50.789 98.487  20.932 0.332  2.440  4.511  H31  SRN 80  
SRN H301 1H30 H 0 0 N N N 50.275 100.989 21.608 2.794  4.041  5.387  H301 SRN 81  
SRN H302 2H30 H 0 0 N N N 50.578 100.618 23.229 1.468  3.547  6.398  H302 SRN 82  
SRN H29  H29  H 0 1 N N N 48.009 99.656  21.672 -0.123 5.072  5.107  H29  SRN 83  
SRN H28  H28  H 0 1 N N N 49.077 99.037  24.409 2.668  6.251  4.649  H28  SRN 84  
SRN H271 1H27 H 0 0 N N N 46.442 98.616  22.624 -0.141 7.527  4.720  H271 SRN 85  
SRN H272 2H27 H 0 0 N N N 46.238 99.424  24.094 1.404  8.340  4.883  H272 SRN 86  
SRN H261 1H26 H 0 0 N N N 46.917 97.411  25.462 0.528  8.863  2.695  H261 SRN 87  
SRN H262 2H26 H 0 0 N N N 47.658 96.647  24.156 0.145  7.179  2.357  H262 SRN 88  
SRN H25  H25  H 0 1 N N N 45.085 96.469  22.979 3.050  8.214  2.673  H25  SRN 89  
SRN H24  H24  H 0 1 N N N 45.088 96.476  25.979 1.582  6.410  0.685  H24  SRN 90  
SRN H23  H23  H 0 1 N N N 43.280 95.397  23.592 3.761  7.034  -0.515 H23  SRN 91  
SRN HO6  HO6  H 0 1 N N N 41.443 96.099  24.852 4.482  4.940  -0.304 HO6  SRN 92  
SRN H22  H22  H 0 1 N N N 42.404 93.703  24.974 4.932  6.722  2.303  H22  SRN 93  
SRN HO5  HO5  H 0 1 N N N 42.771 93.739  27.280 5.638  8.585  0.314  HO5  SRN 94  
SRN H21  H21  H 0 1 N N N 45.331 94.095  25.842 6.371  6.462  -0.381 H21  SRN 95  
SRN H201 1H20 H 0 0 N N N 43.443 91.667  25.958 7.710  7.982  1.026  H201 SRN 96  
SRN H202 2H20 H 0 0 N N N 44.295 92.357  27.245 7.532  6.904  2.420  H202 SRN 97  
SRN H19  H19  H 0 1 N N N 45.468 90.321  26.349 9.736  6.520  1.463  H19  SRN 98  
SRN HO4  HO4  H 0 1 N N N 47.554 91.388  26.070 9.784  5.761  -0.756 HO4  SRN 99  
SRN H17  H17  H 0 1 N N N 46.609 90.437  24.079 9.518  4.129  0.566  H17  SRN 100 
SRN H181 1H18 H 0 0 N N N 43.568 90.809  24.066 9.600  4.824  3.060  H181 SRN 101 
SRN H182 2H18 H 0 0 N N N 44.615 90.142  22.702 7.853  4.515  3.089  H182 SRN 102 
SRN H183 3H18 H 0 0 N N N 44.373 89.347  24.349 8.980  3.202  2.697  H183 SRN 103 
SRN H16  H16  H 0 1 N N N 46.820 92.907  24.150 7.403  4.408  -0.636 H16  SRN 104 
SRN H151 1H15 H 0 0 N N N 45.642 93.302  21.726 6.851  2.460  1.665  H151 SRN 105 
SRN H152 2H15 H 0 0 N N N 45.372 91.621  21.772 7.953  2.103  0.325  H152 SRN 106 
SRN H14  H14  H 0 1 N N N 48.389 92.667  22.111 4.919  2.675  0.135  H14  SRN 107 
SRN H13  H13  H 0 1 N N N 46.762 90.679  20.533 6.885  1.151  -1.645 H13  SRN 108 
SRN H12  H12  H 0 1 N N N 49.785 91.672  20.763 3.814  1.541  -1.606 H12  SRN 109 
SRN H35  H35  H 0 1 N N N 49.890 90.731  17.051 3.821  -1.796 -3.287 H35  SRN 110 
SRN H341 1H34 H 0 0 N N N 50.644 88.313  17.751 5.450  -0.283 -4.758 H341 SRN 111 
SRN H342 2H34 H 0 0 N N N 49.159 88.431  18.408 3.876  -0.681 -5.504 H342 SRN 112 
SRN H9   H9   H 0 1 N N N 51.201 88.177  20.240 3.894  1.780  -5.493 H9   SRN 113 
SRN H1   H1   H 0 1 N N N 48.776 88.840  20.766 5.832  1.915  -3.883 H1   SRN 114 
SRN H111 1H11 H 0 0 N N N 49.303 89.902  22.944 4.952  3.887  -2.509 H111 SRN 115 
SRN H112 2H11 H 0 0 N N N 50.510 88.567  22.592 4.701  3.994  -4.263 H112 SRN 116 
SRN H113 3H11 H 0 0 N N N 50.861 90.359  22.427 3.352  3.550  -3.198 H113 SRN 117 
SRN H8   H8   H 0 1 N N N 52.237 90.771  17.745 1.816  -0.697 -4.132 H8   SRN 118 
SRN H7   H7   H 0 1 N N N 51.051 93.219  18.241 0.708  0.639  -2.219 H7   SRN 119 
SRN H6   H6   H 0 1 N N N 52.907 92.171  20.399 2.556  -1.470 -0.994 H6   SRN 120 
SRN H5   H5   H 0 1 N N N 51.864 94.872  19.340 0.000  0.000  0.000  H5   SRN 121 
SRN H4   H4   H 0 1 N N N 53.190 95.842  21.087 0.097  -1.344 1.934  H4   SRN 122 
SRN H3   H3   H 0 1 N N N 53.926 92.932  21.729 1.522  -3.471 1.491  H3   SRN 123 
SRN H2   H2   H 0 1 N N N 55.226 93.791  23.443 3.818  -3.104 1.982  H2   SRN 124 
# 
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 
SRN O11 C45  DOUB N N 1   
SRN C45 O10  SING N N 2   
SRN C45 C44  SING N N 3   
SRN O10 H10  SING N N 4   
SRN C44 C43  SING N N 5   
SRN C44 H441 SING N N 6   
SRN C44 H442 SING N N 7   
SRN C43 C42  SING N N 8   
SRN C43 H431 SING N N 9   
SRN C43 H432 SING N N 10  
SRN C42 C41  SING N N 11  
SRN C42 H421 SING N N 12  
SRN C42 H422 SING N N 13  
SRN C41 C39  SING N N 14  
SRN C41 H411 SING N N 15  
SRN C41 H412 SING N N 16  
SRN C39 C40  SING N N 17  
SRN C39 C38  SING N N 18  
SRN C39 H39  SING N N 19  
SRN C40 H401 SING N N 20  
SRN C40 H402 SING N N 21  
SRN C40 H403 SING N N 22  
SRN C38 C36  DOUB N E 23  
SRN C38 H38  SING N N 24  
SRN C36 C37  SING N N 25  
SRN C36 C32  SING N N 26  
SRN C37 H371 SING N N 27  
SRN C37 H372 SING N N 28  
SRN C37 H373 SING N N 29  
SRN C32 C33  SING N N 30  
SRN C32 O7   SING N N 31  
SRN C32 H32  SING N N 32  
SRN C33 C47  SING N N 33  
SRN C33 O1   SING N N 34  
SRN C33 H33  SING N N 35  
SRN C47 C46  DOUB N N 36  
SRN C47 H47  SING N N 37  
SRN C46 C31  SING N N 38  
SRN C46 H46  SING N N 39  
SRN O1  C1   SING N N 40  
SRN O7  C31  SING N N 41  
SRN C31 C30  SING N N 42  
SRN C31 H31  SING N N 43  
SRN C30 C29  SING N N 44  
SRN C30 H301 SING N N 45  
SRN C30 H302 SING N N 46  
SRN C29 C28  DOUB N E 47  
SRN C29 H29  SING N N 48  
SRN C28 C27  SING N N 49  
SRN C28 H28  SING N N 50  
SRN C27 C26  SING N N 51  
SRN C27 H271 SING N N 52  
SRN C27 H272 SING N N 53  
SRN C26 C25  SING N N 54  
SRN C26 H261 SING N N 55  
SRN C26 H262 SING N N 56  
SRN C25 C24  DOUB N E 57  
SRN C25 H25  SING N N 58  
SRN C24 C23  SING N N 59  
SRN C24 H24  SING N N 60  
SRN C23 O6   SING N N 61  
SRN C23 C22  SING N N 62  
SRN C23 H23  SING N N 63  
SRN O6  HO6  SING N N 64  
SRN C22 O5   SING N N 65  
SRN C22 C21  SING N N 66  
SRN C22 H22  SING N N 67  
SRN O5  HO5  SING N N 68  
SRN C21 O9   SING N N 69  
SRN C21 C20  SING N N 70  
SRN C21 H21  SING N N 71  
SRN O9  C16  SING N N 72  
SRN C20 C19  SING N N 73  
SRN C20 H201 SING N N 74  
SRN C20 H202 SING N N 75  
SRN C19 O4   SING N N 76  
SRN C19 C17  SING N N 77  
SRN C19 H19  SING N N 78  
SRN O4  HO4  SING N N 79  
SRN C17 C18  SING N N 80  
SRN C17 C16  SING N N 81  
SRN C17 H17  SING N N 82  
SRN C18 H181 SING N N 83  
SRN C18 H182 SING N N 84  
SRN C18 H183 SING N N 85  
SRN C16 C15  SING N N 86  
SRN C16 H16  SING N N 87  
SRN C15 C14  SING N N 88  
SRN C15 H151 SING N N 89  
SRN C15 H152 SING N N 90  
SRN C14 C13  DOUB N E 91  
SRN C14 H14  SING N N 92  
SRN C13 C12  SING N N 93  
SRN C13 H13  SING N N 94  
SRN C12 O8   SING N N 95  
SRN C12 C10  SING N N 96  
SRN C12 H12  SING N N 97  
SRN O8  C35  SING N N 98  
SRN C35 C34  SING N N 99  
SRN C35 C8   SING N N 100 
SRN C35 H35  SING N N 101 
SRN C34 C9   SING N N 102 
SRN C34 H341 SING N N 103 
SRN C34 H342 SING N N 104 
SRN C9  C10  SING N N 105 
SRN C9  O3   SING N N 106 
SRN C9  H9   SING N N 107 
SRN C10 C11  SING N N 108 
SRN C10 H1   SING N N 109 
SRN C11 H111 SING N N 110 
SRN C11 H112 SING N N 111 
SRN C11 H113 SING N N 112 
SRN O3  C8   SING N N 113 
SRN C8  C7   SING N N 114 
SRN C8  H8   SING N N 115 
SRN C7  C6   DOUB N E 116 
SRN C7  H7   SING N N 117 
SRN C6  C5   SING N N 118 
SRN C6  H6   SING N N 119 
SRN C5  C4   DOUB N Z 120 
SRN C5  H5   SING N N 121 
SRN C4  C3   SING N N 122 
SRN C4  H4   SING N N 123 
SRN C3  C2   DOUB N Z 124 
SRN C3  H3   SING N N 125 
SRN C2  C1   SING N N 126 
SRN C2  H2   SING N N 127 
SRN C1  O2   DOUB N N 128 
# 
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 
SRN SMILES           ACDLabs              10.04 O=C2OC1C=CC(OC1C(=C/C(C)CCCCC(=O)O)/C)CC=CCCC=CC(O)C(O)C5OC(CC=CC4OC3CC(OC3C=CC=CC=C2)C4C)C(C)C(O)C5 
SRN InChI            InChI                1.02b 
;InChI=1/C47H66O11/c1-30(17-14-15-23-44(50)51)27-31(2)47-40-26-25-34(54-47)18-10-6-5-7-11-19-35(48)46(53)43-28-36(49)32(3)37(56-43)21-16-22-38-33(4)41-29-42(55-38)39(57-41)20-12-8-9-13-24-45(52)58-40/h6,8-13,16,19-20,22,24-27,30,32-43,46-49,53H,5,7,14-15,17-18,21,23,28-29H2,1-4H3,(H,50,51)/b9-8-,10-6+,19-11+,20-12+,22-16+,24-13-,31-27+/t30-,32-,33+,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,46+,47+/m1/s1/f/h50H
;
SRN InChIKey         InChI                1.02b OTABDKFPJQZJRD-ROIXOXEKDB 
SRN SMILES_CANONICAL CACTVS               3.341 C[C@H](CCCCC(O)=O)\C=C(/C)[C@@H]1O[C@H]2C\C=C\CC\C=C\[C@H](O)[C@H](O)[C@H]3C[C@H](O)[C@@H](C)[C@@H](C\C=C\[C@@H]4O[C@@H]5C[C@@H](O[C@@H]5\C=C\C=C/C=C\C(=O)O[C@H]1C=C2)[C@H]4C)O3 
SRN SMILES           CACTVS               3.341 C[CH](CCCCC(O)=O)C=C(C)[CH]1O[CH]2CC=CCCC=C[CH](O)[CH](O)[CH]3C[CH](O)[CH](C)[CH](CC=C[CH]4O[CH]5C[CH](O[CH]5C=CC=CC=CC(=O)O[CH]1C=C2)[CH]4C)O3 
SRN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@H]2C\C=C\[C@H]3[C@@H]([C@H]4C[C@@H](O3)[C@H](O4)/C=C/C=C\C=C/C(=O)O[C@H]5C=C[C@H](C\C=C\CC\C=C\[C@@H]([C@@H]([C@H](O2)C[C@@H]1O)O)O)O[C@H]5/C(=C/[C@H](C)CCCCC(=O)O)/C)C 
SRN SMILES           "OpenEye OEToolkits" 1.5.0 CC1C2CC=CC3C(C4CC(O3)C(O4)C=CC=CC=CC(=O)OC5C=CC(CC=CCCC=CC(C(C(O2)CC1O)O)O)OC5C(=CC(C)CCCCC(=O)O)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           SRN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;(6R,7E)-6-methyl-8-[(1S,4Z,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.1~12,16~.1~20,24~.0~10,14~]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoic acid (non-preferred name)
;
# 
