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-DIOXO-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                    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                        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        ? 
_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  0.022  -0.286 -3.030 O1   RGA 1   
RGA C1   C1   C 0 1 N N N 49.659 69.304 5.840  0.145  -0.028 -4.213 C1   RGA 2   
RGA O25  O25  O 0 1 N N N 50.729 70.043 5.390  0.827  -0.872 -5.015 O25  RGA 3   
RGA C2   C2   C 0 1 N N N 50.106 68.001 6.472  -0.430 1.158  -4.738 C2   RGA 4   
RGA C3   C3   C 0 1 N N N 49.155 67.125 6.864  -1.162 1.959  -3.931 C3   RGA 5   
RGA C4   C4   C 0 1 N N N 49.580 65.790 7.470  -1.773 3.187  -4.439 C4   RGA 6   
RGA C5   C5   C 0 1 N N N 48.727 64.810 7.843  -2.694 3.811  -3.702 C5   RGA 7   
RGA C38  C38  C 0 1 N N N 47.162 64.926 7.735  -3.339 5.075  -4.207 C38  RGA 8   
RGA C6   C6   C 0 1 N N N 49.463 63.591 8.383  -3.087 3.240  -2.364 C6   RGA 9   
RGA C7   C7   C 0 1 N N R 49.264 63.455 9.895  -3.889 4.270  -1.567 C7   RGA 10  
RGA O7   O7   O 0 1 N N N 47.857 62.914 10.014 -3.775 5.549  -2.194 O7   RGA 11  
RGA C48  C48  C 0 1 N N N 47.329 63.040 11.431 -2.635 6.191  -1.618 C48  RGA 12  
RGA C8   C8   C 0 1 N N N 50.284 62.447 10.433 -5.359 3.855  -1.522 C8   RGA 13  
RGA C9   C9   C 0 1 N N N 51.680 62.969 10.391 -5.749 3.488  -0.109 C9   RGA 14  
RGA C39  C39  C 0 1 N N N 52.598 62.384 9.632  -5.786 4.446  0.804  C39  RGA 15  
RGA C40  C40  C 0 1 N N N 53.999 62.884 9.545  -6.157 4.126  2.199  C40  RGA 16  
RGA O40  O40  O 0 1 N N N 54.829 62.379 8.851  -5.980 4.907  3.113  O40  RGA 17  
RGA C10  C10  C 0 1 N N N 52.034 64.185 11.204 -6.080 2.060  0.197  C10  RGA 18  
RGA C11  C11  C 0 1 N N R 53.527 64.344 11.466 -6.035 1.796  1.699  C11  RGA 19  
RGA O11  O11  O 0 1 N N N 54.363 63.985 10.312 -6.714 2.892  2.391  O11  RGA 20  
RGA C12  C12  C 0 1 N N R 54.003 65.737 11.810 -6.751 0.479  2.013  C12  RGA 21  
RGA C41  C41  C 0 1 N N N 55.426 65.696 12.375 -7.880 0.739  3.012  C41  RGA 22  
RGA C13  C13  C 0 1 N N S 53.207 66.538 12.834 -5.754 -0.511 2.616  C13  RGA 23  
RGA O13  O13  O 0 1 N N N 52.941 65.886 14.050 -6.106 -0.769 3.977  O13  RGA 24  
RGA C49  C49  C 0 1 N N N 52.016 65.943 15.143 -5.320 0.112  4.781  C49  RGA 25  
RGA C14  C14  C 0 1 N N N 53.454 68.007 13.149 -5.784 -1.822 1.826  C14  RGA 26  
RGA C15  C15  C 0 1 N N S 53.110 68.983 11.972 -4.970 -2.882 2.575  C15  RGA 27  
RGA O15  O15  O 0 1 N N N 53.844 70.154 12.428 -3.877 -2.255 3.249  O15  RGA 28  
RGA C50  C50  C 0 1 N N N 53.826 71.324 11.558 -3.913 -2.708 4.604  C50  RGA 29  
RGA C16  C16  C 0 1 N N N 51.545 69.180 12.086 -4.441 -3.895 1.594  C16  RGA 30  
RGA C17  C17  C 0 1 N N N 50.901 68.779 10.983 -3.363 -4.584 1.876  C17  RGA 31  
RGA C18  C18  C 0 1 N N S 49.382 68.943 10.935 -2.840 -5.593 0.886  C18  RGA 32  
RGA C42  C42  C 0 1 N N N 48.732 67.596 10.737 -3.017 -7.003 1.453  C42  RGA 33  
RGA C19  C19  C 0 1 N N S 48.900 69.978 9.881  -1.356 -5.328 0.628  C19  RGA 34  
RGA O19  O19  O 0 1 N N N 47.470 70.104 9.981  -0.574 -6.004 1.615  O19  RGA 35  
RGA C51  C51  C 0 1 N N N 46.713 69.861 8.788  -0.246 -5.038 2.615  C51  RGA 36  
RGA C20  C20  C 0 1 N N N 49.481 71.347 10.203 -0.978 -5.842 -0.761 C20  RGA 37  
RGA C21  C21  C 0 1 N N R 49.353 72.459 9.177  0.386  -5.275 -1.160 C21  RGA 38  
RGA O21  O21  O 0 1 N N N 49.573 73.724 9.790  1.340  -6.336 -1.238 O21  RGA 39  
RGA C52  C52  C 0 1 N N N 49.099 74.999 9.372  2.038  -6.356 0.009  C52  RGA 40  
RGA C22  C22  C 0 1 N N N 50.216 72.359 7.948  0.275  -4.599 -2.504 C22  RGA 41  
RGA C23  C23  C 0 1 N N N 49.886 72.470 6.673  1.246  -3.831 -2.934 C23  RGA 42  
RGA C24  C24  C 0 1 N N S 50.831 72.415 5.471  1.131  -3.154 -4.276 C24  RGA 43  
RGA C43  C43  C 0 1 N N N 50.490 73.723 4.762  1.993  -3.898 -5.297 C43  RGA 44  
RGA C25  C25  C 0 1 N N S 50.357 71.205 4.638  1.611  -1.707 -4.162 C25  RGA 45  
RGA C26  C26  C 0 1 N N S 51.208 71.130 3.312  3.081  -1.625 -4.581 C26  RGA 46  
RGA C44  C44  C 0 1 N N N 52.724 70.877 3.560  3.177  -1.630 -6.108 C44  RGA 47  
RGA C27  C27  C 0 1 N N S 50.697 69.956 2.446  3.695  -0.334 -4.035 C27  RGA 48  
RGA O27  O27  O 0 1 N N N 49.330 70.300 2.095  2.911  0.783  -4.460 O27  RGA 49  
RGA C53  C53  C 0 1 N N N 48.392 69.234 2.222  3.653  1.441  -5.489 C53  RGA 50  
RGA C28  C28  C 0 1 N N S 51.443 69.818 1.084  3.721  -0.388 -2.507 C28  RGA 51  
RGA C45  C45  C 0 1 N N N 50.845 68.618 0.291  4.542  -1.597 -2.052 C45  RGA 52  
RGA C29  C29  C 0 1 N N N 51.484 71.039 0.160  4.355  0.893  -1.962 C29  RGA 53  
RGA C30  C30  C 0 1 N N N 52.324 70.811 -1.125 4.268  0.896  -0.434 C30  RGA 54  
RGA C31  C31  C 0 1 N N N 52.481 72.171 -1.874 4.893  2.158  0.102  C31  RGA 55  
RGA O31  O31  O 0 1 N N N 52.068 73.253 -1.549 5.359  2.971  -0.658 O31  RGA 56  
RGA C32  C32  C 0 1 N N R 53.271 71.857 -3.127 4.935  2.405  1.588  C32  RGA 57  
RGA C46  C46  C 0 1 N N N 54.487 72.876 -3.145 3.618  3.040  2.038  C46  RGA 58  
RGA C33  C33  C 0 1 N N R 52.325 72.187 -4.341 6.094  3.348  1.916  C33  RGA 59  
RGA O33  O33  O 0 1 N N N 51.305 71.219 -4.137 7.325  2.755  1.496  O33  RGA 60  
RGA C54  C54  C 0 1 N N N 50.122 71.581 -4.834 8.176  3.823  1.077  C54  RGA 61  
RGA C34  C34  C 0 1 N N N 53.067 71.883 -5.702 6.137  3.599  3.425  C34  RGA 62  
RGA C35  C35  C 0 1 N N N 53.670 70.458 -5.837 6.312  2.288  4.147  C35  RGA 63  
RGA C36  C36  C 0 1 N N N 55.012 70.447 -5.913 7.339  2.113  4.957  C36  RGA 64  
RGA N36  N36  N 0 1 N N N 55.638 69.152 -6.034 7.500  0.902  5.624  N36  RGA 65  
RGA C47  C47  C 0 1 N N N 54.923 67.872 -6.140 6.530  -0.178 5.427  C47  RGA 66  
RGA C37  C37  C 0 1 N N N 57.069 69.137 -5.970 8.549  0.723  6.451  C37  RGA 67  
RGA O37  O37  O 0 1 N N N 57.737 68.143 -5.980 8.690  -0.333 7.033  O37  RGA 68  
RGA H2   H2   H 0 1 N N N 51.147 67.683 6.650  -0.289 1.414  -5.776 H2   RGA 69  
RGA H3   H3   H 0 1 N N N 48.119 67.470 6.703  -1.290 1.692  -2.889 H3   RGA 70  
RGA H4   H4   H 0 1 N N N 50.626 65.499 7.660  -1.479 3.588  -5.396 H4   RGA 71  
RGA H381 1H38 H 0 0 N N N 46.458 64.117 8.042  -2.819 5.938  -3.792 H381 RGA 72  
RGA H382 2H38 H 0 0 N N N 46.862 65.849 8.283  -3.280 5.104  -5.295 H382 RGA 73  
RGA H383 3H38 H 0 0 N N N 46.923 65.184 6.676  -4.384 5.098  -3.899 H383 RGA 74  
RGA H61  1H6  H 0 1 N N N 49.168 62.660 7.844  -2.189 2.972  -1.808 H61  RGA 75  
RGA H62  2H6  H 0 1 N N N 50.544 63.609 8.110  -3.696 2.348  -2.516 H62  RGA 76  
RGA H7   H7   H 0 1 N N N 49.401 64.403 10.465 -3.497 4.328  -0.552 H7   RGA 77  
RGA H481 1H48 H 0 0 N N N 46.291 62.641 11.518 -2.783 6.299  -0.544 H481 RGA 78  
RGA H482 2H48 H 0 0 N N N 48.014 62.557 12.165 -1.746 5.589  -1.805 H482 RGA 79  
RGA H483 3H48 H 0 0 N N N 47.393 64.090 11.798 -2.507 7.176  -2.068 H483 RGA 80  
RGA H81  1H8  H 0 1 N N N 50.012 62.111 11.460 -5.980 4.683  -1.865 H81  RGA 81  
RGA H82  2H8  H 0 1 N N N 50.204 61.471 9.898  -5.512 2.996  -2.174 H82  RGA 82  
RGA H39  H39  H 0 1 N N N 52.207 61.507 9.088  -5.545 5.462  0.530  H39  RGA 83  
RGA H101 1H10 H 0 0 N N N 51.619 65.105 10.731 -5.360 1.411  -0.302 H101 RGA 84  
RGA H102 2H10 H 0 0 N N N 51.465 64.193 12.163 -7.080 1.837  -0.176 H102 RGA 85  
RGA H11  H11  H 0 1 N N N 53.641 63.659 12.338 -5.000 1.734  2.037  H11  RGA 86  
RGA H12  H12  H 0 1 N N N 53.891 66.248 10.825 -7.166 0.063  1.095  H12  RGA 87  
RGA H411 1H41 H 0 0 N N N 55.777 66.723 12.628 -7.465 1.155  3.930  H411 RGA 88  
RGA H412 2H41 H 0 0 N N N 55.505 65.004 13.246 -8.591 1.445  2.582  H412 RGA 89  
RGA H413 3H41 H 0 0 N N N 56.130 65.176 11.684 -8.390 -0.199 3.236  H413 RGA 90  
RGA H13  H13  H 0 1 N N N 52.340 66.581 12.133 -4.751 -0.087 2.576  H13  RGA 91  
RGA H491 1H49 H 0 0 N N N 51.804 65.425 16.107 -5.513 -0.089 5.835  H491 RGA 92  
RGA H492 2H49 H 0 0 N N N 52.106 67.006 15.466 -4.263 -0.048 4.569  H492 RGA 93  
RGA H493 3H49 H 0 0 N N N 51.035 65.863 14.619 -5.584 1.145  4.554  H493 RGA 94  
RGA H141 1H14 H 0 0 N N N 52.908 68.304 14.074 -5.351 -1.662 0.838  H141 RGA 95  
RGA H142 2H14 H 0 0 N N N 54.504 68.161 13.489 -6.815 -2.161 1.721  H142 RGA 96  
RGA H15  H15  H 0 1 N N N 53.355 68.699 10.921 -5.608 -3.381 3.304  H15  RGA 97  
RGA H501 1H50 H 0 0 N N N 54.388 72.221 11.907 -4.882 -2.469 5.042  H501 RGA 98  
RGA H502 2H50 H 0 0 N N N 54.178 71.036 10.539 -3.758 -3.786 4.631  H502 RGA 99  
RGA H503 3H50 H 0 0 N N N 52.770 71.608 11.337 -3.126 -2.213 5.173  H503 RGA 100 
RGA H16  H16  H 0 1 N N N 50.925 69.582 12.904 -4.951 -4.055 0.655  H16  RGA 101 
RGA H17  H17  H 0 1 N N N 51.552 68.358 10.198 -2.850 -4.430 2.813  H17  RGA 102 
RGA H18  H18  H 0 1 N N N 49.063 69.364 11.916 -3.393 -5.505 -0.049 H18  RGA 103 
RGA H421 1H42 H 0 0 N N N 47.624 67.715 10.702 -2.464 -7.090 2.389  H421 RGA 104 
RGA H422 2H42 H 0 0 N N N 49.126 67.067 9.837  -4.074 -7.192 1.636  H422 RGA 105 
RGA H423 3H42 H 0 0 N N N 49.050 66.858 11.509 -2.636 -7.732 0.737  H423 RGA 106 
RGA H19  H19  H 0 1 N N N 49.218 69.638 8.867  -1.163 -4.257 0.684  H19  RGA 107 
RGA H511 1H51 H 0 0 N N N 45.605 69.958 8.865  0.175  -4.151 2.140  H511 RGA 108 
RGA H512 2H51 H 0 0 N N N 47.088 70.516 7.968  -1.146 -4.763 3.164  H512 RGA 109 
RGA H513 3H51 H 0 0 N N N 46.971 68.855 8.381  0.485  -5.462 3.305  H513 RGA 110 
RGA H201 1H20 H 0 0 N N N 49.054 71.700 11.170 -1.729 -5.524 -1.484 H201 RGA 111 
RGA H202 2H20 H 0 0 N N N 50.556 71.227 10.470 -0.928 -6.931 -0.745 H202 RGA 112 
RGA H21  H21  H 0 1 N N N 48.308 72.342 8.804  0.710  -4.549 -0.414 H21  RGA 113 
RGA H521 1H52 H 0 0 N N N 49.271 75.990 9.852  2.852  -7.080 -0.042 H521 RGA 114 
RGA H522 2H52 H 0 0 N N N 49.436 75.113 8.315  2.445  -5.366 0.213  H522 RGA 115 
RGA H523 3H52 H 0 0 N N N 47.992 74.895 9.285  1.350  -6.638 0.806  H523 RGA 116 
RGA H22  H22  H 0 1 N N N 51.301 72.167 7.989  -0.604 -4.751 -3.112 H22  RGA 117 
RGA H23  H23  H 0 1 N N N 48.794 72.612 6.610  2.129  -3.686 -2.330 H23  RGA 118 
RGA H24  H24  H 0 1 N N N 51.921 72.311 5.678  0.091  -3.166 -4.601 H24  RGA 119 
RGA H431 1H43 H 0 0 N N N 51.178 73.682 3.886  3.047  -3.726 -5.078 H431 RGA 120 
RGA H432 2H43 H 0 0 N N N 49.412 73.864 4.515  1.781  -4.966 -5.243 H432 RGA 121 
RGA H433 3H43 H 0 0 N N N 50.569 74.640 5.390  1.766  -3.533 -6.299 H433 RGA 122 
RGA H25  H25  H 0 1 N N N 49.266 71.278 4.417  1.509  -1.371 -3.131 H25  RGA 123 
RGA H26  H26  H 0 1 N N N 51.090 72.120 2.813  3.621  -2.483 -4.180 H26  RGA 124 
RGA H441 1H44 H 0 0 N N N 53.325 70.824 2.622  4.138  -1.215 -6.413 H441 RGA 125 
RGA H442 2H44 H 0 0 N N N 53.143 71.641 4.255  3.091  -2.653 -6.474 H442 RGA 126 
RGA H443 3H44 H 0 0 N N N 52.875 69.961 4.178  2.372  -1.026 -6.525 H443 RGA 127 
RGA H27  H27  H 0 1 N N N 50.834 69.011 3.023  4.712  -0.229 -4.412 H27  RGA 128 
RGA H531 1H53 H 0 0 N N N 47.342 69.498 1.952  4.582  1.832  -5.074 H531 RGA 129 
RGA H532 2H53 H 0 0 N N N 48.730 68.349 1.633  3.881  0.730  -6.283 H532 RGA 130 
RGA H533 3H53 H 0 0 N N N 48.430 68.807 3.251  3.062  2.262  -5.894 H533 RGA 131 
RGA H28  H28  H 0 1 N N N 52.505 69.671 1.387  2.702  -0.478 -2.129 H28  RGA 132 
RGA H451 1H45 H 0 0 N N N 51.378 68.519 -0.683 4.515  -1.666 -0.965 H451 RGA 133 
RGA H452 2H45 H 0 0 N N N 50.861 67.671 0.880  4.122  -2.505 -2.485 H452 RGA 134 
RGA H453 3H45 H 0 0 N N N 49.740 68.704 0.161  5.574  -1.480 -2.384 H453 RGA 135 
RGA H291 1H29 H 0 0 N N N 50.452 71.375 -0.096 5.401  0.939  -2.266 H291 RGA 136 
RGA H292 2H29 H 0 0 N N N 51.840 71.940 0.711  3.823  1.758  -2.357 H292 RGA 137 
RGA H301 1H30 H 0 0 N N N 53.305 70.327 -0.911 3.222  0.850  -0.130 H301 RGA 138 
RGA H302 2H30 H 0 0 N N N 51.896 70.013 -1.776 4.800  0.030  -0.039 H302 RGA 139 
RGA H32  H32  H 0 1 N N N 53.626 70.801 -3.171 5.078  1.458  2.110  H32  RGA 140 
RGA H461 1H46 H 0 0 N N N 55.068 72.644 -4.067 2.792  2.368  1.804  H461 RGA 141 
RGA H462 2H46 H 0 0 N N N 54.173 73.943 -3.072 3.648  3.219  3.112  H462 RGA 142 
RGA H463 3H46 H 0 0 N N N 55.101 72.852 -2.214 3.474  3.987  1.516  H463 RGA 143 
RGA H33  H33  H 0 1 N N N 51.980 73.246 -4.393 5.951  4.295  1.394  H33  RGA 144 
RGA H541 1H54 H 0 0 N N N 49.321 70.821 -4.673 9.161  3.426  0.828  H541 RGA 145 
RGA H542 2H54 H 0 0 N N N 49.779 72.606 -4.561 7.748  4.306  0.199  H542 RGA 146 
RGA H543 3H54 H 0 0 N N N 50.317 71.752 -5.918 8.271  4.550  1.883  H543 RGA 147 
RGA H341 1H34 H 0 0 N N N 52.386 72.091 -6.560 6.973  4.258  3.660  H341 RGA 148 
RGA H342 2H34 H 0 0 N N N 53.856 72.648 -5.883 5.205  4.067  3.742  H342 RGA 149 
RGA H35  H35  H 0 1 N N N 53.159 69.481 -5.877 5.597  1.492  4.001  H35  RGA 150 
RGA H36  H36  H 0 1 N N N 55.548 71.409 -5.879 8.054  2.909  5.102  H36  RGA 151 
RGA H471 1H47 H 0 0 N N N 55.406 66.871 -6.233 6.820  -1.041 6.026  H471 RGA 152 
RGA H472 2H47 H 0 0 N N N 54.237 67.815 -5.262 5.541  0.161  5.733  H472 RGA 153 
RGA H473 3H47 H 0 0 N N N 54.219 67.968 -6.999 6.508  -0.459 4.374  H473 RGA 154 
RGA H37  H37  H 0 1 N N N 57.745 70.005 -5.904 9.264  1.519  6.597  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                1.02b 
;InChI=1/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                1.02b LOYDTENNTZZQJM-DIUYYEMABM 
RGA 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](C\C=C\N(C)C=O)OC)/C 
RGA 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](CC=CN(C)C=O)OC)C 
RGA 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](C\C=C\N(C)C=O)OC)OC)/C)OC)C)OC)OC 
RGA 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(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
;
# 
