data_RAD
# 
_chem_comp.id                                    RAD 
_chem_comp.name                                  "C49-METHYL RAPAMYCIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C52 H81 N O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        928.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RAD 
_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        2FAP,1NSG 
_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 
RAD C1   C1   C 0 1 N N N -7.098  26.017 40.158 -2.798 3.236  -0.665 C1   RAD 1   
RAD O1   O1   O 0 1 N N N -8.096  26.688 39.366 -1.698 3.877  -1.100 O1   RAD 2   
RAD O2   O2   O 0 1 N N N -5.943  26.010 39.731 -2.738 2.496  0.288  O2   RAD 3   
RAD C2   C2   C 0 1 N N S -7.419  25.367 41.503 -4.104 3.454  -1.381 C2   RAD 4   
RAD C3   C3   C 0 1 N N N -6.856  23.948 41.602 -4.843 4.646  -0.759 C3   RAD 5   
RAD C4   C4   C 0 1 N N N -7.593  22.912 40.774 -6.210 4.790  -1.429 C4   RAD 6   
RAD C5   C5   C 0 1 N N N -9.063  22.923 41.108 -7.038 3.520  -1.204 C5   RAD 7   
RAD C6   C6   C 0 1 N N N -9.634  24.309 40.913 -6.319 2.327  -1.842 C6   RAD 8   
RAD N7   N7   N 0 1 N N N -8.856  25.194 41.771 -4.959 2.264  -1.272 N7   RAD 9   
RAD C8   C8   C 0 1 N N N -10.808 25.970 42.977 -5.459 -0.036 -0.594 C8   RAD 10  
RAD O3   O3   O 0 1 N N N -8.868  27.024 43.071 -3.434 1.079  -0.170 O3   RAD 11  
RAD C9   C9   C 0 1 N N R -11.886 26.813 42.294 -5.101 -1.262 0.203  C9   RAD 12  
RAD O4   O4   O 0 1 N N N -11.110 25.164 43.864 -6.509 -0.003 -1.191 O4   RAD 13  
RAD C10  C10  C 0 1 N N R -11.472 28.302 42.283 -6.339 -1.719 0.981  C10  RAD 14  
RAD O5   O5   O 0 1 N N N -11.934 26.334 40.972 -4.676 -2.299 -0.674 O5   RAD 15  
RAD O6   O6   O 0 1 N N N -13.152 26.671 42.955 -4.053 -0.945 1.120  O6   RAD 16  
RAD C11  C11  C 0 1 N N N -12.411 29.100 41.371 -5.968 -2.942 1.828  C11  RAD 17  
RAD C12  C12  C 0 1 N N N -12.774 28.397 40.067 -5.376 -4.007 0.893  C12  RAD 18  
RAD C13  C13  C 0 1 N N S -12.950 26.879 40.199 -4.204 -3.382 0.127  C13  RAD 19  
RAD C14  C14  C 0 1 N N N -12.816 26.208 38.835 -3.572 -4.439 -0.778 C14  RAD 20  
RAD C15  C15  C 0 1 N N S -13.903 26.521 37.806 -2.227 -4.889 -0.199 C15  RAD 21  
RAD C16  C16  C 0 1 N N N -13.607 25.715 36.559 -1.794 -6.151 -0.902 C16  RAD 22  
RAD O7   O7   O 0 1 N N N -15.144 26.140 38.273 -1.250 -3.867 -0.403 O7   RAD 23  
RAD C17  C17  C 0 1 N N N -13.263 26.314 35.431 -0.508 -6.453 -1.052 C17  RAD 24  
RAD C18  C18  C 0 1 N N N -12.905 25.638 34.188 0.552  -5.594 -0.520 C18  RAD 25  
RAD C19  C19  C 0 1 N N N -12.796 26.335 33.071 1.826  -5.807 -0.909 C19  RAD 26  
RAD C20  C20  C 0 1 N N N -12.431 25.694 31.815 2.921  -4.992 -0.381 C20  RAD 27  
RAD C21  C21  C 0 1 N N N -11.661 26.286 30.933 4.127  -5.057 -0.947 C21  RAD 28  
RAD C22  C22  C 0 1 N N S -11.279 25.615 29.638 5.262  -4.229 -0.406 C22  RAD 29  
RAD C23  C23  C 0 1 N N N -9.770  25.693 29.407 5.416  -2.957 -1.242 C23  RAD 30  
RAD C24  C24  C 0 1 N N R -8.878  25.333 30.597 5.592  -1.757 -0.311 C24  RAD 31  
RAD C25  C25  C 0 1 N N N -7.566  26.083 30.490 5.773  -0.505 -1.129 C25  RAD 32  
RAD C26  C26  C 0 1 N N R -7.462  27.473 31.107 6.178  0.780  -0.453 C26  RAD 33  
RAD O8   O8   O 0 1 N N N -6.625  25.603 29.870 5.595  -0.531 -2.323 O8   RAD 34  
RAD C27  C27  C 0 1 N N R -7.109  27.380 32.606 6.045  1.941  -1.440 C27  RAD 35  
RAD O9   O9   O 0 1 N N N -6.417  28.085 30.426 5.329  1.013  0.672  O9   RAD 36  
RAD C28  C28  C 0 1 N N N -8.245  26.941 33.509 5.031  2.927  -0.921 C28  RAD 37  
RAD O10  O10  O 0 1 N N N -6.037  26.452 32.794 7.310  2.590  -1.584 O10  RAD 38  
RAD C29  C29  C 0 1 N N N -8.328  25.764 34.123 4.292  3.612  -1.757 C29  RAD 39  
RAD C30  C30  C 0 1 N N R -9.406  25.416 35.121 3.279  4.597  -1.232 C30  RAD 40  
RAD C31  C31  C 0 1 N N N -8.871  25.630 36.537 2.033  3.862  -0.808 C31  RAD 41  
RAD C32  C32  C 0 1 N N N -8.991  27.007 37.165 0.684  4.327  -1.290 C32  RAD 42  
RAD O11  O11  O 0 1 N N N -8.351  24.706 37.163 2.116  2.900  -0.083 O11  RAD 43  
RAD C33  C33  C 0 1 N N S -7.850  27.311 38.140 -0.417 3.673  -0.452 C33  RAD 44  
RAD C34  C34  C 0 1 N N R -7.754  28.831 38.407 -0.442 4.306  0.941  C34  RAD 45  
RAD C35  C35  C 0 1 N N N -7.186  29.544 37.183 0.813  3.892  1.712  C35  RAD 46  
RAD C36  C36  C 0 1 N N S -5.878  29.016 36.594 0.780  2.384  1.969  C36  RAD 47  
RAD C37  C37  C 0 1 N N N -5.586  29.793 35.308 2.035  1.971  2.741  C37  RAD 48  
RAD C38  C38  C 0 1 N N R -4.196  29.712 34.659 2.002  0.463  2.998  C38  RAD 49  
RAD C39  C39  C 0 1 N N R -3.053  29.777 35.722 0.759  0.113  3.819  C39  RAD 50  
RAD O12  O12  O 0 1 N N N -4.098  30.838 33.845 3.174  0.077  3.720  O12  RAD 51  
RAD C40  C40  C 0 1 N N N -3.367  28.911 36.946 -0.495 0.526  3.047  C40  RAD 52  
RAD O13  O13  O 0 1 N N N -1.829  29.296 35.155 0.729  -1.295 4.060  O13  RAD 53  
RAD C41  C41  C 0 1 N N N -4.718  29.187 37.571 -0.462 2.034  2.790  C41  RAD 54  
RAD C42  C42  C 0 1 N N N -11.517 28.881 43.694 -6.818 -0.588 1.894  C42  RAD 55  
RAD C43  C43  C 0 1 N N N -13.722 24.198 36.787 -2.847 -7.082 -1.456 C43  RAD 56  
RAD C44  C44  C 0 1 N N N -12.029 26.300 28.510 6.558  -5.040 -0.470 C44  RAD 57  
RAD C45  C45  C 0 1 N N N -8.626  23.838 30.645 6.824  -1.972 0.570  C45  RAD 58  
RAD C46  C46  C 0 1 N N N -9.291  28.025 33.601 4.867  3.127  0.565  C46  RAD 59  
RAD C47  C47  C 0 1 N N N -9.821  23.968 34.918 2.929  5.603  -2.330 C47  RAD 60  
RAD C48  C48  C 0 1 N N N -9.125  29.402 38.748 -0.481 5.829  0.809  C48  RAD 61  
RAD C49  C49  C 0 1 N N N -16.263 26.918 38.016 -1.137 -3.680 -1.816 C49  RAD 62  
RAD C50  C50  C 0 1 N N N -6.766  29.039 29.490 3.999  0.693  0.260  C50  RAD 63  
RAD C51  C51  C 0 1 N N N -4.945  30.931 32.739 3.470  -1.267 3.337  C51  RAD 64  
RAD C52  C52  C 0 1 N N N -17.315 25.844 38.010 0.008  -2.709 -2.111 C52  RAD 65  
RAD C7   C7   C 0 1 N N N -9.471  26.070 42.585 -4.542 1.137  -0.661 C7   RAD 66  
RAD H2   H2   H 0 1 N N N -6.962  26.078 42.230 -3.907 3.664  -2.435 H2   RAD 67  
RAD H31  1H3  H 0 1 N N N -5.770  23.944 41.347 -4.264 5.556  -0.915 H31  RAD 68  
RAD H32  2H3  H 0 1 N N N -6.805  23.625 42.668 -4.976 4.476  0.309  H32  RAD 69  
RAD H41  1H4  H 0 1 N N N -7.413  23.048 39.682 -6.074 4.948  -2.498 H41  RAD 70  
RAD H42  2H4  H 0 1 N N N -7.148  21.895 40.888 -6.734 5.644  -1.001 H42  RAD 71  
RAD H51  1H5  H 0 1 N N N -9.627  22.155 40.528 -8.020 3.641  -1.661 H51  RAD 72  
RAD H52  2H5  H 0 1 N N N -9.259  22.532 42.133 -7.153 3.346  -0.134 H52  RAD 73  
RAD H61  1H6  H 0 1 N N N -9.657  24.633 39.846 -6.261 2.466  -2.922 H61  RAD 74  
RAD H62  2H6  H 0 1 N N N -10.732 24.366 41.096 -6.858 1.407  -1.616 H62  RAD 75  
RAD H10  H10  H 0 1 N N N -10.428 28.374 41.896 -7.132 -1.985 0.282  H10  RAD 76  
RAD HO6  HO6  H 0 1 N N N -13.821 27.194 42.530 -3.294 -0.663 0.591  HO6  RAD 77  
RAD H111 1H11 H 0 0 N N N -13.333 29.392 41.924 -6.860 -3.336 2.316  H111 RAD 78  
RAD H112 2H11 H 0 0 N N N -11.984 30.109 41.162 -5.230 -2.660 2.578  H112 RAD 79  
RAD H121 1H12 H 0 0 N N N -13.683 28.857 39.615 -6.138 -4.341 0.189  H121 RAD 80  
RAD H122 2H12 H 0 0 N N N -12.027 28.635 39.274 -5.020 -4.853 1.480  H122 RAD 81  
RAD H13  H13  H 0 1 N N N -13.954 26.710 40.653 -3.464 -3.017 0.836  H13  RAD 82  
RAD H141 1H14 H 0 0 N N N -11.814 26.437 38.402 -3.415 -4.018 -1.771 H141 RAD 83  
RAD H142 2H14 H 0 0 N N N -12.733 25.104 38.967 -4.239 -5.298 -0.853 H142 RAD 84  
RAD H15  H15  H 0 1 N N N -13.910 27.617 37.602 -2.335 -5.084 0.868  H15  RAD 85  
RAD H17  H17  H 0 1 N N N -13.275 27.412 35.530 -0.234 -7.363 -1.576 H17  RAD 86  
RAD H18  H18  H 0 1 N N N -12.709 24.557 34.088 0.320  -4.804 0.175  H18  RAD 87  
RAD H19  H19  H 0 1 N N N -13.002 27.412 33.183 2.040  -6.593 -1.623 H19  RAD 88  
RAD H20  H20  H 0 1 N N N -12.761 24.687 31.509 2.755  -4.346 0.468  H20  RAD 89  
RAD H21  H21  H 0 1 N N N -11.351 27.292 31.262 4.285  -5.696 -1.803 H21  RAD 90  
RAD H22  H22  H 0 1 N N N -11.552 24.534 29.678 5.054  -3.960 0.630  H22  RAD 91  
RAD H231 1H23 H 0 0 N N N -9.492  25.067 28.527 4.525  -2.815 -1.854 H231 RAD 92  
RAD H232 2H23 H 0 0 N N N -9.500  26.706 29.028 6.290  -3.049 -1.886 H232 RAD 93  
RAD H24  H24  H 0 1 N N N -9.396  25.627 31.539 4.708  -1.653 0.320  H24  RAD 94  
RAD H26  H26  H 0 1 N N N -8.422  28.032 31.026 7.212  0.704  -0.119 H26  RAD 95  
RAD H27  H27  H 0 1 N N N -6.837  28.421 32.896 5.720  1.560  -2.408 H27  RAD 96  
RAD HOA  HOA  H 0 1 N N N -5.819  26.394 33.717 7.183  3.314  -2.213 HOA  RAD 97  
RAD H29  H29  H 0 1 N N N -7.515  25.087 33.809 4.406  3.471  -2.821 H29  RAD 98  
RAD H30  H30  H 0 1 N N N -10.296 26.071 34.972 3.697  5.126  -0.375 H30  RAD 99  
RAD H321 1H32 H 0 0 N N N -9.071  27.798 36.383 0.556  4.049  -2.336 H321 RAD 100 
RAD H322 2H32 H 0 0 N N N -9.983  27.138 37.656 0.618  5.411  -1.193 H322 RAD 101 
RAD H33  H33  H 0 1 N N N -6.903  26.937 37.684 -0.220 2.605  -0.363 H33  RAD 102 
RAD H34  H34  H 0 1 N N N -7.072  28.994 39.274 -1.327 3.965  1.479  H34  RAD 103 
RAD H351 1H35 H 0 0 N N N -7.962  29.574 36.383 1.698  4.142  1.126  H351 RAD 104 
RAD H352 2H35 H 0 0 N N N -7.074  30.629 37.410 0.846  4.422  2.663  H352 RAD 105 
RAD H36  H36  H 0 1 N N N -5.985  27.926 36.384 0.748  1.854  1.017  H36  RAD 106 
RAD H371 1H37 H 0 0 N N N -6.348  29.510 34.544 2.920  2.221  2.156  H371 RAD 107 
RAD H372 2H37 H 0 0 N N N -5.831  30.866 35.481 2.067  2.501  3.693  H372 RAD 108 
RAD H38  H38  H 0 1 N N N -4.086  28.749 34.106 1.970  -0.067 2.047  H38  RAD 109 
RAD H39  H39  H 0 1 N N N -2.960  30.843 36.035 0.791  0.643  4.771  H39  RAD 110 
RAD H401 1H40 H 0 0 N N N -3.266  27.829 36.694 -1.380 0.277  3.632  H401 RAD 111 
RAD H402 2H40 H 0 0 N N N -2.558  29.004 37.707 -0.527 -0.004 2.095  H402 RAD 112 
RAD HOD  HOD  H 0 1 N N N -1.133  29.335 35.801 -0.068 -1.473 4.578  HOD  RAD 113 
RAD H411 1H41 H 0 0 N N N -4.739  30.198 38.039 -0.430 2.564  3.742  H411 RAD 114 
RAD H412 2H41 H 0 0 N N N -4.869  28.560 38.480 -1.356 2.328  2.240  H412 RAD 115 
RAD H421 1H42 H 0 0 N N N -11.218 29.955 43.686 -6.022 -0.320 2.589  H421 RAD 116 
RAD H422 2H42 H 0 0 N N N -12.513 28.731 44.171 -7.081 0.280  1.290  H422 RAD 117 
RAD H423 3H42 H 0 0 N N N -10.900 28.284 44.406 -7.692 -0.920 2.454  H423 RAD 118 
RAD H431 1H43 H 0 0 N N N -13.504 23.604 35.868 -2.364 -7.933 -1.936 H431 RAD 119 
RAD H432 2H43 H 0 0 N N N -13.076 23.871 37.635 -3.483 -7.435 -0.644 H432 RAD 120 
RAD H433 3H43 H 0 0 N N N -14.720 23.932 37.206 -3.455 -6.549 -2.187 H433 RAD 121 
RAD H441 1H44 H 0 0 N N N -11.746 25.803 27.552 7.380  -4.443 -0.076 H441 RAD 122 
RAD H442 2H44 H 0 0 N N N -13.131 26.318 28.675 6.449  -5.947 0.125  H442 RAD 123 
RAD H443 3H44 H 0 0 N N N -11.861 27.402 28.489 6.768  -5.308 -1.506 H443 RAD 124 
RAD H451 1H45 H 0 0 N N N -7.976  23.575 31.512 6.905  -1.156 1.288  H451 RAD 125 
RAD H452 2H45 H 0 0 N N N -9.578  23.258 30.652 6.727  -2.917 1.105  H452 RAD 126 
RAD H453 3H45 H 0 0 N N N -8.206  23.458 29.684 7.717  -1.998 -0.054 H453 RAD 127 
RAD H461 1H46 H 0 0 N N N -10.126 27.702 34.265 4.056  2.497  0.929  H461 RAD 128 
RAD H462 2H46 H 0 0 N N N -8.853  28.997 33.926 5.793  2.857  1.072  H462 RAD 129 
RAD H463 3H46 H 0 0 N N N -9.656  28.336 32.594 4.634  4.173  0.767  H463 RAD 130 
RAD H471 1H47 H 0 0 N N N -10.617 23.711 35.655 2.197  6.316  -1.951 H471 RAD 131 
RAD H472 2H47 H 0 0 N N N -10.131 23.758 33.867 3.829  6.135  -2.637 H472 RAD 132 
RAD H473 3H47 H 0 0 N N N -8.954  23.267 34.967 2.510  5.074  -3.187 H473 RAD 133 
RAD H481 1H48 H 0 0 N N N -9.055  30.498 38.940 -1.382 6.125  0.272  H481 RAD 134 
RAD H482 2H48 H 0 0 N N N -9.879  29.166 37.961 -0.485 6.280  1.801  H482 RAD 135 
RAD H483 3H48 H 0 0 N N N -9.598  28.860 39.600 0.397  6.169  0.259  H483 RAD 136 
RAD H491 1H49 H 0 0 N N N -16.437 27.770 38.713 -2.069 -3.272 -2.205 H491 RAD 137 
RAD H492 2H49 H 0 0 N N N -16.214 27.560 37.106 -0.933 -4.639 -2.293 H492 RAD 138 
RAD H501 1H50 H 0 0 N N N -5.927  29.530 28.943 3.301  0.936  1.062  H501 RAD 139 
RAD H502 2H50 H 0 0 N N N -7.485  28.601 28.758 3.745  1.271  -0.629 H502 RAD 140 
RAD H503 3H50 H 0 0 N N N -7.408  29.815 29.967 3.935  -0.371 0.033  H503 RAD 141 
RAD H511 1H51 H 0 0 N N N -4.866  31.832 32.087 2.629  -1.911 3.593  H511 RAD 142 
RAD H512 2H51 H 0 0 N N N -4.825  30.017 32.111 3.646  -1.309 2.262  H512 RAD 143 
RAD H513 3H51 H 0 0 N N N -6.000  30.819 33.079 4.361  -1.607 3.865  H513 RAD 144 
RAD H521 1H52 H 0 0 N N N -18.214 26.469 37.803 0.095  -2.567 -3.189 H521 RAD 145 
RAD H522 2H52 H 0 0 N N N -17.140 24.991 37.312 -0.196 -1.751 -1.634 H522 RAD 146 
RAD H523 3H52 H 0 0 N N N -17.363 25.201 38.919 0.941  -3.118 -1.722 H523 RAD 147 
# 
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 
RAD C1  O1   SING N N 1   
RAD C1  O2   DOUB N N 2   
RAD C1  C2   SING N N 3   
RAD O1  C33  SING N N 4   
RAD C2  C3   SING N N 5   
RAD C2  N7   SING N N 6   
RAD C2  H2   SING N N 7   
RAD C3  C4   SING N N 8   
RAD C3  H31  SING N N 9   
RAD C3  H32  SING N N 10  
RAD C4  C5   SING N N 11  
RAD C4  H41  SING N N 12  
RAD C4  H42  SING N N 13  
RAD C5  C6   SING N N 14  
RAD C5  H51  SING N N 15  
RAD C5  H52  SING N N 16  
RAD C6  N7   SING N N 17  
RAD C6  H61  SING N N 18  
RAD C6  H62  SING N N 19  
RAD N7  C7   SING N N 20  
RAD C8  C9   SING N N 21  
RAD C8  O4   DOUB N N 22  
RAD C8  C7   SING N N 23  
RAD O3  C7   DOUB N N 24  
RAD C9  C10  SING N N 25  
RAD C9  O5   SING N N 26  
RAD C9  O6   SING N N 27  
RAD C10 C11  SING N N 28  
RAD C10 C42  SING N N 29  
RAD C10 H10  SING N N 30  
RAD O5  C13  SING N N 31  
RAD O6  HO6  SING N N 32  
RAD C11 C12  SING N N 33  
RAD C11 H111 SING N N 34  
RAD C11 H112 SING N N 35  
RAD C12 C13  SING N N 36  
RAD C12 H121 SING N N 37  
RAD C12 H122 SING N N 38  
RAD C13 C14  SING N N 39  
RAD C13 H13  SING N N 40  
RAD C14 C15  SING N N 41  
RAD C14 H141 SING N N 42  
RAD C14 H142 SING N N 43  
RAD C15 C16  SING N N 44  
RAD C15 O7   SING N N 45  
RAD C15 H15  SING N N 46  
RAD C16 C17  DOUB N E 47  
RAD C16 C43  SING N N 48  
RAD O7  C49  SING N N 49  
RAD C17 C18  SING N N 50  
RAD C17 H17  SING N N 51  
RAD C18 C19  DOUB N E 52  
RAD C18 H18  SING N N 53  
RAD C19 C20  SING N N 54  
RAD C19 H19  SING N N 55  
RAD C20 C21  DOUB N E 56  
RAD C20 H20  SING N N 57  
RAD C21 C22  SING N N 58  
RAD C21 H21  SING N N 59  
RAD C22 C23  SING N N 60  
RAD C22 C44  SING N N 61  
RAD C22 H22  SING N N 62  
RAD C23 C24  SING N N 63  
RAD C23 H231 SING N N 64  
RAD C23 H232 SING N N 65  
RAD C24 C25  SING N N 66  
RAD C24 C45  SING N N 67  
RAD C24 H24  SING N N 68  
RAD C25 C26  SING N N 69  
RAD C25 O8   DOUB N N 70  
RAD C26 C27  SING N N 71  
RAD C26 O9   SING N N 72  
RAD C26 H26  SING N N 73  
RAD C27 C28  SING N N 74  
RAD C27 O10  SING N N 75  
RAD C27 H27  SING N N 76  
RAD O9  C50  SING N N 77  
RAD C28 C29  DOUB N E 78  
RAD C28 C46  SING N N 79  
RAD O10 HOA  SING N N 80  
RAD C29 C30  SING N N 81  
RAD C29 H29  SING N N 82  
RAD C30 C31  SING N N 83  
RAD C30 C47  SING N N 84  
RAD C30 H30  SING N N 85  
RAD C31 C32  SING N N 86  
RAD C31 O11  DOUB N N 87  
RAD C32 C33  SING N N 88  
RAD C32 H321 SING N N 89  
RAD C32 H322 SING N N 90  
RAD C33 C34  SING N N 91  
RAD C33 H33  SING N N 92  
RAD C34 C35  SING N N 93  
RAD C34 C48  SING N N 94  
RAD C34 H34  SING N N 95  
RAD C35 C36  SING N N 96  
RAD C35 H351 SING N N 97  
RAD C35 H352 SING N N 98  
RAD C36 C37  SING N N 99  
RAD C36 C41  SING N N 100 
RAD C36 H36  SING N N 101 
RAD C37 C38  SING N N 102 
RAD C37 H371 SING N N 103 
RAD C37 H372 SING N N 104 
RAD C38 C39  SING N N 105 
RAD C38 O12  SING N N 106 
RAD C38 H38  SING N N 107 
RAD C39 C40  SING N N 108 
RAD C39 O13  SING N N 109 
RAD C39 H39  SING N N 110 
RAD O12 C51  SING N N 111 
RAD C40 C41  SING N N 112 
RAD C40 H401 SING N N 113 
RAD C40 H402 SING N N 114 
RAD O13 HOD  SING N N 115 
RAD C41 H411 SING N N 116 
RAD C41 H412 SING N N 117 
RAD C42 H421 SING N N 118 
RAD C42 H422 SING N N 119 
RAD C42 H423 SING N N 120 
RAD C43 H431 SING N N 121 
RAD C43 H432 SING N N 122 
RAD C43 H433 SING N N 123 
RAD C44 H441 SING N N 124 
RAD C44 H442 SING N N 125 
RAD C44 H443 SING N N 126 
RAD C45 H451 SING N N 127 
RAD C45 H452 SING N N 128 
RAD C45 H453 SING N N 129 
RAD C46 H461 SING N N 130 
RAD C46 H462 SING N N 131 
RAD C46 H463 SING N N 132 
RAD C47 H471 SING N N 133 
RAD C47 H472 SING N N 134 
RAD C47 H473 SING N N 135 
RAD C48 H481 SING N N 136 
RAD C48 H482 SING N N 137 
RAD C48 H483 SING N N 138 
RAD C49 C52  SING N N 139 
RAD C49 H491 SING N N 140 
RAD C49 H492 SING N N 141 
RAD C50 H501 SING N N 142 
RAD C50 H502 SING N N 143 
RAD C50 H503 SING N N 144 
RAD C51 H511 SING N N 145 
RAD C51 H512 SING N N 146 
RAD C51 H513 SING N N 147 
RAD C52 H521 SING N N 148 
RAD C52 H522 SING N N 149 
RAD C52 H523 SING N N 150 
# 
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 
RAD SMILES           ACDLabs              10.04 O=C2C(C)CC(C=CC=CC=C(C)C(OCC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(=O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C 
RAD InChI            InChI                1.02b 
;InChI=1/C52H81NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,26,31,33-35,37-41,43-45,47-48,54,57,61H,11,15-16,19-25,27-30H2,1-10H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,43+,44+,45-,47-,48+,52-/m1/s1
;
RAD InChIKey         InChI                1.02b GPZGXSFHPLUMHE-JQEUAWNDBV 
RAD SMILES_CANONICAL CACTVS               3.341 CCO[C@H]\1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C\1C)[C@H](C)C[C@@H]4CC[C@@H](O)[C@@H](C4)OC 
RAD SMILES           CACTVS               3.341 CCO[CH]1C[CH]2CC[CH](C)[C](O)(O2)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH](CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C1C)[CH](C)C[CH]4CC[CH](O)[CH](C4)OC 
RAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCO[C@H]/1C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](\C=C(\[C@H]([C@H](C(=O)[C@@H](C[C@@H](\C=C\C=C\C=C1/C)C)C)OC)O)/C)C)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)O)C 
RAD SMILES           "OpenEye OEToolkits" 1.5.0 CCOC1CC2CCC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C1C)C)C)OC)O)C)C)C(C)CC4CCC(C(C4)OC)O)O)C 
# 
_pdbx_chem_comp_identifier.comp_id           RAD 
_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        
;(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-21-ethoxy-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl}-10-methoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone
;
# 
