data_RGC
# 
_chem_comp.id                                    RGC 
_chem_comp.name                                  "REIDISPONGIOLIDE C" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C52 H84 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
"(4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,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)DODECANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-30 
_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                        933.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RGC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ASP 
_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 
RGC O1   O1   O 0 1 N N N 133.608 15.192 5.664  3.079  -3.085  -4.804 O1   RGC 1   
RGC C1   C1   C 0 1 N N N 134.765 14.856 5.767  3.115  -3.656  -3.726 C1   RGC 2   
RGC O25  O25  O 0 1 N N N 135.823 15.586 5.314  2.439  -3.322  -2.595 O25  RGC 3   
RGC C2   C2   C 0 1 N N N 135.252 13.562 6.383  3.942  -4.841  -3.409 C2   RGC 4   
RGC C3   C3   C 0 1 N N N 134.332 12.698 6.813  4.732  -5.380  -4.349 C3   RGC 5   
RGC C4   C4   C 0 1 N N N 134.785 11.372 7.420  5.582  -6.520  -4.077 C4   RGC 6   
RGC C5   C5   C 0 1 N N N 133.943 10.418 7.869  6.365  -7.190  -4.945 C5   RGC 7   
RGC C38  C38  C 0 1 N N N 132.380 10.553 7.851  6.530  -6.872  -6.407 C38  RGC 8   
RGC C6   C6   C 0 1 N N N 134.652 9.171  8.397  7.196  -8.362  -4.444 C6   RGC 9   
RGC C7   C7   C 0 1 N N R 134.484 9.030  9.925  6.365  -9.642  -4.279 C7   RGC 10  
RGC O7   O7   O 0 1 N N N 133.068 8.520  10.091 5.979  -10.137 -5.562 O7   RGC 11  
RGC C48  C48  C 0 1 N N N 132.585 8.620  11.528 7.112  -10.457 -6.352 C48  RGC 12  
RGC C8   C8   C 0 1 N N N 135.486 7.998  10.452 7.182  -10.745 -3.584 C8   RGC 13  
RGC C9   C9   C 0 1 N N N 136.874 8.511  10.373 6.296  -11.845 -3.051 C9   RGC 14  
RGC C39  C39  C 0 1 N N N 137.755 7.930  9.583  6.142  -13.018 -3.682 C39  RGC 15  
RGC C40  C40  C 0 1 N N N 139.149 8.423  9.445  5.287  -14.079 -3.115 C40  RGC 16  
RGC O40  O40  O 0 1 N N N 139.952 7.923  8.698  5.345  -15.227 -3.541 O40  RGC 17  
RGC C10  C10  C 0 1 N N N 137.239 9.744  11.153 5.573  -11.588 -1.759 C10  RGC 18  
RGC C11  C11  C 0 1 N N R 138.741 9.935  11.343 4.234  -12.319 -1.811 C11  RGC 19  
RGC O11  O11  O 0 1 N N N 139.536 9.528  10.178 4.454  -13.719 -2.102 O11  RGC 20  
RGC C12  C12  C 0 1 N N R 139.175 11.359 11.612 3.414  -12.184 -0.501 C12  RGC 21  
RGC C41  C41  C 0 1 N N N 140.647 11.436 12.018 4.042  -12.998 0.645  C41  RGC 22  
RGC C13  C13  C 0 1 N N S 138.431 12.111 12.697 1.928  -12.601 -0.711 C13  RGC 23  
RGC O13  O13  O 0 1 N N N 138.197 11.381 13.870 1.263  -12.682 0.553  O13  RGC 24  
RGC C49  C49  C 0 1 N N N 137.254 11.375 14.936 1.235  -11.420 1.200  C49  RGC 25  
RGC C14  C14  C 0 1 N N N 138.699 13.564 13.045 1.155  -11.591 -1.587 C14  RGC 26  
RGC C15  C15  C 0 1 N N S 138.353 14.556 11.882 -0.312 -11.988 -1.835 C15  RGC 27  
RGC O15  O15  O 0 1 N N N 139.032 15.781 12.300 -0.319 -13.265 -2.479 O15  RGC 28  
RGC C50  C50  C 0 1 N N N 139.107 16.820 11.285 -1.640 -13.761 -2.620 C50  RGC 29  
RGC C16  C16  C 0 1 N N N 136.798 14.721 12.036 -1.117 -11.034 -2.683 C16  RGC 30  
RGC C17  C17  C 0 1 N N N 136.142 14.424 10.920 -0.742 -9.825  -3.130 C17  RGC 31  
RGC C18  C18  C 0 1 N N S 134.623 14.562 10.911 -1.617 -8.948  -3.999 C18  RGC 32  
RGC C42  C42  C 0 1 N N N 133.995 13.214 10.707 -0.847 -8.534  -5.256 C42  RGC 33  
RGC C19  C19  C 0 1 N N S 134.147 15.581 9.856  -2.191 -7.727  -3.240 C19  RGC 34  
RGC O19  O19  O 0 1 N N N 132.719 15.711 9.911  -3.096 -8.228  -2.252 O19  RGC 35  
RGC C51  C51  C 0 1 N N N 131.968 15.260 8.781  -4.066 -9.084  -2.833 C51  RGC 36  
RGC C20  C20  C 0 1 N N N 134.742 16.934 10.181 -1.146 -6.800  -2.586 C20  RGC 37  
RGC C21  C21  C 0 1 N N R 134.545 18.012 9.141  -1.775 -5.495  -2.060 C21  RGC 38  
RGC O21  O21  O 0 1 N N N 134.809 19.267 9.717  -2.658 -5.794  -0.980 O21  RGC 39  
RGC C52  C52  C 0 1 N N N 134.219 20.509 9.357  -3.300 -4.623  -0.498 C52  RGC 40  
RGC C22  C22  C 0 1 N N N 135.347 17.911 7.882  -0.737 -4.530  -1.556 C22  RGC 41  
RGC C23  C23  C 0 1 N N N 134.977 18.004 6.607  -0.498 -3.340  -2.129 C23  RGC 42  
RGC C24  C24  C 0 1 N N S 135.926 17.947 5.402  0.486  -2.319  -1.599 C24  RGC 43  
RGC C43  C43  C 0 1 N N N 135.591 19.254 4.693  -0.281 -1.031  -1.290 C43  RGC 44  
RGC C25  C25  C 0 1 N N S 135.485 16.745 4.539  1.634  -2.115  -2.616 C25  RGC 45  
RGC C26  C26  C 0 1 N N S 136.343 16.678 3.210  2.557  -0.951  -2.259 C26  RGC 46  
RGC C44  C44  C 0 1 N N N 137.859 16.457 3.445  3.136  -1.167  -0.858 C44  RGC 47  
RGC C27  C27  C 0 1 N N S 135.812 15.495 2.352  3.661  -0.775  -3.335 C27  RGC 48  
RGC O27  O27  O 0 1 N N N 134.424 15.817 2.033  3.043  -0.635  -4.617 O27  RGC 49  
RGC C53  C53  C 0 1 N N N 133.517 14.726 2.168  2.259  0.545   -4.683 C53  RGC 50  
RGC C28  C28  C 0 1 N N S 136.554 15.367 0.988  4.659  0.395   -3.111 C28  RGC 51  
RGC C45  C45  C 0 1 N N N 135.997 14.142 0.198  5.457  0.251   -1.809 C45  RGC 52  
RGC C29  C29  C 0 1 N N N 136.575 16.615 0.096  5.608  0.506   -4.329 C29  RGC 53  
RGC C30  C30  C 0 1 N N N 137.425 16.370 -1.180 6.536  -0.699  -4.494 C30  RGC 54  
RGC C31  C31  C 0 1 N N N 137.691 17.730 -1.883 7.475  -0.551  -5.683 C31  RGC 55  
RGC O31  O31  O 0 1 N N N 137.382 18.801 -1.451 7.476  0.452   -6.397 O31  RGC 56  
RGC C32  C32  C 0 1 N N R 138.441 17.399 -3.159 8.415  -1.729  -5.951 C32  RGC 57  
RGC C46  C46  C 0 1 N N N 139.632 18.457 -3.240 9.685  -1.583  -5.110 C46  RGC 58  
RGC C33  C33  C 0 1 N N R 137.521 17.648 -4.421 8.673  -1.842  -7.468 C33  RGC 59  
RGC O33  O33  O 0 1 N N N 136.413 16.788 -4.179 9.336  -0.660  -7.911 O33  RGC 60  
RGC C54  C54  C 0 1 N N N 135.241 17.285 -4.823 9.639  -0.726  -9.297 C54  RGC 61  
RGC C34  C34  C 0 1 N N N 138.258 17.146 -5.727 7.368  -2.043  -8.258 C34  RGC 62  
RGC C35  C35  C 0 1 N N N 138.917 15.739 -5.663 6.617  -3.322  -7.883 C35  RGC 63  
RGC O2   O2   O 0 1 N N N ?       ?      ?      4.449  -4.260  -7.961 O2   RGC 64  
RGC C36  C36  C 0 1 N N N ?       ?      ?      5.337  -3.507  -8.655 C36  RGC 65  
RGC O3   O3   O 0 1 N N N ?       ?      ?      5.119  -3.039  -9.763 O3   RGC 66  
RGC H2   H2   H 0 1 N N N 136.299 13.242 6.521  3.897  -5.242  -2.401 H2   RGC 67  
RGC H3   H3   H 0 1 N N N 133.294 13.047 6.679  4.752  -4.953  -5.345 H3   RGC 68  
RGC H4   H4   H 0 1 N N N 135.838 11.070 7.549  5.568  -6.865  -3.043 H4   RGC 69  
RGC H381 1H38 H 0 0 N N N 132.083 10.786 6.802  6.698  -7.793  -6.957 H381 RGC 70  
RGC H382 2H38 H 0 0 N N N 131.684 9.765  8.222  7.378  -6.205  -6.536 H382 RGC 71  
RGC H383 3H38 H 0 0 N N N 132.126 11.495 8.390  5.630  -6.385  -6.771 H383 RGC 72  
RGC H61  1H6  H 0 1 N N N 135.727 9.157  8.102  8.029  -8.540  -5.136 H61  RGC 73  
RGC H62  2H6  H 0 1 N N N 134.314 8.253  7.863  7.649  -8.085  -3.482 H62  RGC 74  
RGC H7   H7   H 0 1 N N N 134.662 9.981  10.480 5.450  -9.432  -3.711 H7   RGC 75  
RGC H481 1H48 H 0 0 N N N 132.687 9.661  11.916 7.156  -11.538 -6.505 H481 RGC 76  
RGC H482 2H48 H 0 0 N N N 131.542 8.244  11.650 8.019  -10.113 -5.848 H482 RGC 77  
RGC H483 3H48 H 0 0 N N N 133.284 8.102  12.225 7.024  -9.958  -7.320 H483 RGC 78  
RGC H81  1H8  H 0 1 N N N 135.380 7.019  9.929  7.754  -10.333 -2.744 H81  RGC 79  
RGC H82  2H8  H 0 1 N N N 135.229 7.668  11.485 7.913  -11.163 -4.288 H82  RGC 80  
RGC H39  H39  H 0 1 N N N 137.338 7.057  9.053  6.668  -13.243 -4.604 H39  RGC 81  
RGC H101 1H10 H 0 0 N N N 136.715 9.754  12.137 6.209  -11.940 -0.940 H101 RGC 82  
RGC H102 2H10 H 0 0 N N N 136.785 10.650 10.689 5.396  -10.517 -1.610 H102 RGC 83  
RGC H11  H11  H 0 1 N N N 138.928 9.288  12.232 3.657  -11.910 -2.647 H11  RGC 84  
RGC H12  H12  H 0 1 N N N 138.950 11.840 10.632 3.424  -11.131 -0.188 H12  RGC 85  
RGC H411 1H41 H 0 0 N N N 141.303 10.948 11.260 4.483  -13.923 0.262  H411 RGC 86  
RGC H412 2H41 H 0 0 N N N 140.967 12.486 12.216 4.828  -12.420 1.141  H412 RGC 87  
RGC H413 3H41 H 0 0 N N N 140.863 10.774 12.889 3.284  -13.260 1.390  H413 RGC 88  
RGC H13  H13  H 0 1 N N N 137.522 12.220 12.061 1.888  -13.600 -1.157 H13  RGC 89  
RGC H491 1H49 H 0 0 N N N 136.281 11.290 14.399 1.895  -10.726 0.675  H491 RGC 90  
RGC H492 2H49 H 0 0 N N N 137.068 10.794 15.869 1.558  -11.534 2.237  H492 RGC 91  
RGC H493 3H49 H 0 0 N N N 137.302 12.425 15.309 0.213  -11.033 1.179  H493 RGC 92  
RGC H141 1H14 H 0 0 N N N 139.753 13.702 13.382 1.651  -11.492 -2.557 H141 RGC 93  
RGC H142 2H14 H 0 0 N N N 138.166 13.851 13.982 1.178  -10.611 -1.094 H142 RGC 94  
RGC H15  H15  H 0 1 N N N 138.634 14.270 10.842 -0.827 -12.104 -0.874 H15  RGC 95  
RGC H501 1H50 H 0 0 N N N 138.087 17.057 10.901 -2.150 -13.219 -3.420 H501 RGC 96  
RGC H502 2H50 H 0 0 N N N 139.625 17.755 11.604 -2.180 -13.633 -1.678 H502 RGC 97  
RGC H503 3H50 H 0 0 N N N 139.576 16.418 10.357 -1.596 -14.823 -2.872 H503 RGC 98  
RGC H16  H16  H 0 1 N N N 136.187 15.035 12.899 -2.115 -11.385 -2.943 H16  RGC 99  
RGC H17  H17  H 0 1 N N N 136.790 14.098 10.089 0.239  -9.432  -2.880 H17  RGC 100 
RGC H18  H18  H 0 1 N N N 134.296 14.960 11.900 -2.476 -9.547  -4.335 H18  RGC 101 
RGC H421 1H42 H 0 0 N N N 134.345 12.469 11.459 -1.525 -8.442  -6.109 H421 RGC 102 
RGC H422 2H42 H 0 0 N N N 132.885 13.315 10.700 -0.352 -7.571  -5.103 H422 RGC 103 
RGC H423 3H42 H 0 0 N N N 134.376 12.707 9.790  -0.084 -9.279  -5.501 H423 RGC 104 
RGC H19  H19  H 0 1 N N N 134.463 15.232 8.845  -2.793 -7.144  -3.950 H19  RGC 105 
RGC H511 1H51 H 0 0 N N N 132.233 14.199 8.563  -3.777 -9.319  -3.860 H511 RGC 106 
RGC H512 2H51 H 0 0 N N N 130.858 15.361 8.824  -5.041 -8.591  -2.821 H512 RGC 107 
RGC H513 3H51 H 0 0 N N N 132.348 15.764 7.862  -4.119 -10.007 -2.251 H513 RGC 108 
RGC H201 1H20 H 0 0 N N N 135.828 16.824 10.411 -0.364 -6.548  -3.311 H201 RGC 109 
RGC H202 2H20 H 0 0 N N N 134.362 17.287 11.168 -0.679 -7.326  -1.744 H202 RGC 110 
RGC H21  H21  H 0 1 N N N 133.485 17.874 8.823  -2.374 -5.037  -2.856 H21  RGC 111 
RGC H521 1H52 H 0 0 N N N 133.116 20.361 9.429  -3.031 -3.773  -1.130 H521 RGC 112 
RGC H522 2H52 H 0 0 N N N 134.428 21.504 9.814  -2.992 -4.436  0.533  H522 RGC 113 
RGC H523 3H52 H 0 0 N N N 134.391 20.628 8.262  -4.382 -4.771  -0.532 H523 RGC 114 
RGC H22  H22  H 0 1 N N N 136.435 17.731 7.897  -0.182 -4.816  -0.666 H22  RGC 115 
RGC H23  H23  H 0 1 N N N 133.883 18.129 6.549  -1.058 -3.062  -3.020 H23  RGC 116 
RGC H24  H24  H 0 1 N N N 137.011 17.835 5.633  0.913  -2.694  -0.659 H24  RGC 117 
RGC H431 1H43 H 0 0 N N N 135.673 20.172 5.321  -0.753 -1.092  -0.304 H431 RGC 118 
RGC H432 2H43 H 0 0 N N N 136.280 19.213 3.818  0.395  -0.170  -1.295 H432 RGC 119 
RGC H433 3H43 H 0 0 N N N 134.514 19.399 4.445  -1.063 -0.860  -2.036 H433 RGC 120 
RGC H25  H25  H 0 1 N N N 134.404 16.818 4.275  1.220  -1.958  -3.621 H25  RGC 121 
RGC H26  H26  H 0 1 N N N 136.234 17.667 2.706  1.930  -0.048  -2.238 H26  RGC 122 
RGC H441 1H44 H 0 0 N N N 138.029 15.547 4.066  2.337  -1.368  -0.135 H441 RGC 123 
RGC H442 2H44 H 0 0 N N N 138.463 16.410 2.509  3.825  -2.018  -0.843 H442 RGC 124 
RGC H443 3H44 H 0 0 N N N 138.265 17.235 4.133  3.674  -0.283  -0.502 H443 RGC 125 
RGC H27  H27  H 0 1 N N N 135.952 14.548 2.923  4.241  -1.706  -3.377 H27  RGC 126 
RGC H531 1H53 H 0 0 N N N 133.588 14.287 3.190  2.429  1.146   -3.786 H531 RGC 127 
RGC H532 2H53 H 0 0 N N N 132.457 14.972 1.924  1.202  0.278   -4.761 H532 RGC 128 
RGC H533 3H53 H 0 0 N N N 133.863 13.857 1.561  2.554  1.119   -5.564 H533 RGC 129 
RGC H28  H28  H 0 1 N N N 137.624 15.223 1.265  4.086  1.328   -3.054 H28  RGC 130 
RGC H451 1H45 H 0 0 N N N 134.891 14.193 0.071  6.196  1.050   -1.700 H451 RGC 131 
RGC H452 2H45 H 0 0 N N N 136.528 14.050 -0.778 5.982  -0.708  -1.761 H452 RGC 132 
RGC H453 3H45 H 0 0 N N N 136.048 13.201 0.793  4.801  0.316   -0.935 H453 RGC 133 
RGC H291 1H29 H 0 0 N N N 136.922 17.515 0.655  5.003  0.607   -5.240 H291 RGC 134 
RGC H292 2H29 H 0 0 N N N 135.545 16.959 -0.155 6.211  1.420   -4.257 H292 RGC 135 
RGC H301 1H30 H 0 0 N N N 136.958 15.624 -1.864 7.160  -0.828  -3.604 H301 RGC 136 
RGC H302 2H30 H 0 0 N N N 138.367 15.814 -0.962 5.939  -1.606  -4.641 H302 RGC 137 
RGC H32  H32  H 0 1 N N N 138.778 16.336 -3.151 7.894  -2.631  -5.604 H32  RGC 138 
RGC H461 1H46 H 0 0 N N N 140.279 18.475 -2.332 10.274 -0.708  -5.406 H461 RGC 139 
RGC H462 2H46 H 0 0 N N N 140.183 18.214 -4.178 9.431  -1.459  -4.051 H462 RGC 140 
RGC H463 3H46 H 0 0 N N N 139.294 19.518 -3.181 10.321 -2.468  -5.197 H463 RGC 141 
RGC H33  H33  H 0 1 N N N 137.253 18.721 -4.562 9.347  -2.686  -7.657 H33  RGC 142 
RGC H541 1H54 H 0 0 N N N 135.406 17.450 -5.913 9.077  0.045   -9.830 H541 RGC 143 
RGC H542 2H54 H 0 0 N N N 134.373 16.611 -4.633 9.378  -1.715  -9.681 H542 RGC 144 
RGC H543 3H54 H 0 0 N N N 135.021 18.337 -4.527 10.709 -0.554  -9.435 H543 RGC 145 
RGC H341 1H34 H 0 0 N N N 139.017 17.900 -6.040 7.611  -2.100  -9.326 H341 RGC 146 
RGC H342 2H34 H 0 0 N N N 137.556 17.190 -6.592 6.707  -1.181  -8.115 H342 RGC 147 
RGC H351 1H35 H 0 0 N N N 139.691 15.363 -4.954 6.388  -3.346  -6.811 H351 RGC 148 
RGC H352 2H35 H 0 0 N N N 139.643 15.276 -6.371 7.246  -4.198  -8.081 H352 RGC 149 
RGC HO2  HO2  H 0 1 N N N -0.943  -0.107 0.038  3.610  -4.385  -8.454 HO2  RGC 150 
# 
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 
RGC O1  C1   DOUB N N 1   
RGC C1  O25  SING N N 2   
RGC C1  C2   SING N N 3   
RGC O25 C25  SING N N 4   
RGC C2  C3   DOUB N E 5   
RGC C2  H2   SING N N 6   
RGC C3  C4   SING N N 7   
RGC C3  H3   SING N N 8   
RGC C4  C5   DOUB N E 9   
RGC C4  H4   SING N N 10  
RGC C5  C38  SING N N 11  
RGC C5  C6   SING N N 12  
RGC C38 H381 SING N N 13  
RGC C38 H382 SING N N 14  
RGC C38 H383 SING N N 15  
RGC C6  C7   SING N N 16  
RGC C6  H61  SING N N 17  
RGC C6  H62  SING N N 18  
RGC C7  O7   SING N N 19  
RGC C7  C8   SING N N 20  
RGC C7  H7   SING N N 21  
RGC O7  C48  SING N N 22  
RGC C48 H481 SING N N 23  
RGC C48 H482 SING N N 24  
RGC C48 H483 SING N N 25  
RGC C8  C9   SING N N 26  
RGC C8  H81  SING N N 27  
RGC C8  H82  SING N N 28  
RGC C9  C39  DOUB N N 29  
RGC C9  C10  SING N N 30  
RGC C39 C40  SING N N 31  
RGC C39 H39  SING N N 32  
RGC C40 O40  DOUB N N 33  
RGC C40 O11  SING N N 34  
RGC C10 C11  SING N N 35  
RGC C10 H101 SING N N 36  
RGC C10 H102 SING N N 37  
RGC C11 O11  SING N N 38  
RGC C11 C12  SING N N 39  
RGC C11 H11  SING N N 40  
RGC C12 C41  SING N N 41  
RGC C12 C13  SING N N 42  
RGC C12 H12  SING N N 43  
RGC C41 H411 SING N N 44  
RGC C41 H412 SING N N 45  
RGC C41 H413 SING N N 46  
RGC C13 O13  SING N N 47  
RGC C13 C14  SING N N 48  
RGC C13 H13  SING N N 49  
RGC O13 C49  SING N N 50  
RGC C49 H491 SING N N 51  
RGC C49 H492 SING N N 52  
RGC C49 H493 SING N N 53  
RGC C14 C15  SING N N 54  
RGC C14 H141 SING N N 55  
RGC C14 H142 SING N N 56  
RGC C15 O15  SING N N 57  
RGC C15 C16  SING N N 58  
RGC C15 H15  SING N N 59  
RGC O15 C50  SING N N 60  
RGC C50 H501 SING N N 61  
RGC C50 H502 SING N N 62  
RGC C50 H503 SING N N 63  
RGC C16 C17  DOUB N E 64  
RGC C16 H16  SING N N 65  
RGC C17 C18  SING N N 66  
RGC C17 H17  SING N N 67  
RGC C18 C42  SING N N 68  
RGC C18 C19  SING N N 69  
RGC C18 H18  SING N N 70  
RGC C42 H421 SING N N 71  
RGC C42 H422 SING N N 72  
RGC C42 H423 SING N N 73  
RGC C19 O19  SING N N 74  
RGC C19 C20  SING N N 75  
RGC C19 H19  SING N N 76  
RGC O19 C51  SING N N 77  
RGC C51 H511 SING N N 78  
RGC C51 H512 SING N N 79  
RGC C51 H513 SING N N 80  
RGC C20 C21  SING N N 81  
RGC C20 H201 SING N N 82  
RGC C20 H202 SING N N 83  
RGC C21 O21  SING N N 84  
RGC C21 C22  SING N N 85  
RGC C21 H21  SING N N 86  
RGC O21 C52  SING N N 87  
RGC C52 H521 SING N N 88  
RGC C52 H522 SING N N 89  
RGC C52 H523 SING N N 90  
RGC C22 C23  DOUB N E 91  
RGC C22 H22  SING N N 92  
RGC C23 C24  SING N N 93  
RGC C23 H23  SING N N 94  
RGC C24 C43  SING N N 95  
RGC C24 C25  SING N N 96  
RGC C24 H24  SING N N 97  
RGC C43 H431 SING N N 98  
RGC C43 H432 SING N N 99  
RGC C43 H433 SING N N 100 
RGC C25 C26  SING N N 101 
RGC C25 H25  SING N N 102 
RGC C26 C44  SING N N 103 
RGC C26 C27  SING N N 104 
RGC C26 H26  SING N N 105 
RGC C44 H441 SING N N 106 
RGC C44 H442 SING N N 107 
RGC C44 H443 SING N N 108 
RGC C27 O27  SING N N 109 
RGC C27 C28  SING N N 110 
RGC C27 H27  SING N N 111 
RGC O27 C53  SING N N 112 
RGC C53 H531 SING N N 113 
RGC C53 H532 SING N N 114 
RGC C53 H533 SING N N 115 
RGC C28 C45  SING N N 116 
RGC C28 C29  SING N N 117 
RGC C28 H28  SING N N 118 
RGC C45 H451 SING N N 119 
RGC C45 H452 SING N N 120 
RGC C45 H453 SING N N 121 
RGC C29 C30  SING N N 122 
RGC C29 H291 SING N N 123 
RGC C29 H292 SING N N 124 
RGC C30 C31  SING N N 125 
RGC C30 H301 SING N N 126 
RGC C30 H302 SING N N 127 
RGC C31 O31  DOUB N N 128 
RGC C31 C32  SING N N 129 
RGC C32 C46  SING N N 130 
RGC C32 C33  SING N N 131 
RGC C32 H32  SING N N 132 
RGC C46 H461 SING N N 133 
RGC C46 H462 SING N N 134 
RGC C46 H463 SING N N 135 
RGC C33 O33  SING N N 136 
RGC C33 C34  SING N N 137 
RGC C33 H33  SING N N 138 
RGC O33 C54  SING N N 139 
RGC C54 H541 SING N N 140 
RGC C54 H542 SING N N 141 
RGC C54 H543 SING N N 142 
RGC C34 C35  SING N N 143 
RGC C34 H341 SING N N 144 
RGC C34 H342 SING N N 145 
RGC C35 C36  SING N N 146 
RGC C35 H351 SING N N 147 
RGC C35 H352 SING N N 148 
RGC O2  C36  SING N N 149 
RGC O2  HO2  SING N N 150 
RGC C36 O3   DOUB N N 151 
# 
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 
RGC SMILES           ACDLabs              10.04 O=C(O)CCC(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 
RGC InChI            InChI                1.02b 
;InChI=1/C52H84O14/c1-32-16-15-17-49(56)66-52(38(7)51(64-14)34(3)20-23-43(53)36(5)44(61-11)24-25-48(54)55)35(4)19-22-40(58-8)30-45(62-12)33(2)18-21-41(59-9)31-46(63-13)37(6)47-28-39(29-50(57)65-47)27-42(26-32)60-10/h15-19,21-22,29,33-38,40-42,44-47,51-52H,20,23-28,30-31H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,32-16+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,51-,52-/m0/s1/f/h54H
;
RGC InChIKey         InChI                1.02b QTLSHCJDXCYLJK-WPUSYLHNDO 
RGC SMILES_CANONICAL CACTVS               3.341 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](CCC(O)=O)OC)/C 
RGC SMILES           CACTVS               3.341 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](CCC(O)=O)OC)C 
RGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 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](CCC(=O)O)OC)OC)/C)OC)C)OC)OC 
RGC SMILES           "OpenEye OEToolkits" 1.5.0 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(CCC(=O)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 
RGC "SYSTEMATIC NAME" ACDLabs              10.04 
"(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]dodecanoic acid" 
RGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(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]dodecanoic acid" 
# 
