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 2012-01-05 _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 Corina _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 2.592 -1.094 -1.436 C1 RAD 1 RAD O1 O1 O 0 1 N N N -8.096 26.688 39.366 1.890 -2.099 -1.985 O1 RAD 2 RAD O2 O2 O 0 1 N N N -5.943 26.010 39.731 2.451 -0.782 -0.282 O2 RAD 3 RAD C2 C2 C 0 1 N N S -7.419 25.367 41.503 3.587 -0.387 -2.317 C2 RAD 4 RAD C3 C3 C 0 1 N N N -6.856 23.948 41.602 4.854 -1.250 -2.420 C3 RAD 5 RAD C4 C4 C 0 1 N N N -7.593 22.912 40.774 5.868 -0.597 -3.349 C4 RAD 6 RAD C5 C5 C 0 1 N N N -9.063 22.923 41.108 6.029 0.891 -3.076 C5 RAD 7 RAD C6 C6 C 0 1 N N N -9.634 24.309 40.913 5.384 1.294 -1.754 C6 RAD 8 RAD N7 N7 N 0 1 N N N -8.856 25.194 41.771 3.939 0.939 -1.821 N7 RAD 9 RAD C8 C8 C 0 1 N N N -10.808 25.970 42.977 3.303 3.301 -1.409 C8 RAD 10 RAD O3 O3 O 0 1 N N N -8.868 27.024 43.071 1.986 1.481 -1.031 O3 RAD 11 RAD C9 C9 C 0 1 N N R -11.886 26.813 42.294 3.198 4.285 -0.311 C9 RAD 12 RAD O4 O4 O 0 1 N N N -11.110 25.164 43.864 3.622 3.763 -2.492 O4 RAD 13 RAD C10 C10 C 0 1 N N R -11.472 28.302 42.283 3.874 5.600 -0.735 C10 RAD 14 RAD O5 O5 O 0 1 N N N -11.934 26.334 40.972 1.832 4.563 0.049 O5 RAD 15 RAD O6 O6 O 0 1 N N N -13.152 26.671 42.955 3.867 3.788 0.858 O6 RAD 16 RAD C11 C11 C 0 1 N N N -12.411 29.100 41.371 2.820 6.669 -1.012 C11 RAD 17 RAD C12 C12 C 0 1 N N N -12.774 28.397 40.067 1.987 6.964 0.240 C12 RAD 18 RAD C13 C13 C 0 1 N N S -12.950 26.879 40.199 1.730 5.652 0.978 C13 RAD 19 RAD C14 C14 C 0 1 N N N -12.816 26.208 38.835 0.423 5.645 1.741 C14 RAD 20 RAD C15 C15 C 0 1 N N S -13.903 26.521 37.806 -0.799 5.918 0.872 C15 RAD 21 RAD C16 C16 C 0 1 N N N -13.607 25.715 36.559 -2.005 5.303 1.553 C16 RAD 22 RAD O7 O7 O 0 1 N N N -15.144 26.140 38.273 -1.014 7.329 0.759 O7 RAD 23 RAD C17 C17 C 0 1 N N N -13.263 26.314 35.431 -2.772 4.430 0.911 C17 RAD 24 RAD C18 C18 C 0 1 N N N -12.905 25.638 34.188 -3.934 3.815 1.551 C18 RAD 25 RAD C19 C19 C 0 1 N N N -12.796 26.335 33.071 -4.749 3.001 0.846 C19 RAD 26 RAD C20 C20 C 0 1 N N N -12.431 25.694 31.815 -5.899 2.383 1.513 C20 RAD 27 RAD C21 C21 C 0 1 N N N -11.661 26.286 30.933 -6.725 1.596 0.827 C21 RAD 28 RAD C22 C22 C 0 1 N N S -11.279 25.615 29.638 -7.903 0.954 1.513 C22 RAD 29 RAD C23 C23 C 0 1 N N N -9.770 25.693 29.407 -8.177 -0.417 0.891 C23 RAD 30 RAD C24 C24 C 0 1 N N R -8.878 25.333 30.597 -6.926 -1.291 0.965 C24 RAD 31 RAD C25 C25 C 0 1 N N N -7.566 26.083 30.490 -6.956 -2.302 -0.155 C25 RAD 32 RAD C26 C26 C 0 1 N N R -7.462 27.473 31.107 -5.665 -2.795 -0.756 C26 RAD 33 RAD O8 O8 O 0 1 N N N -6.625 25.603 29.870 -8.013 -2.710 -0.571 O8 RAD 34 RAD C27 C27 C 0 1 N N R -7.109 27.380 32.606 -5.707 -4.316 -0.906 C27 RAD 35 RAD O9 O9 O 0 1 N N N -6.417 28.085 30.426 -5.482 -2.194 -2.041 O9 RAD 36 RAD C28 C28 C 0 1 N N N -8.245 26.941 33.509 -4.297 -4.861 -0.876 C28 RAD 37 RAD O10 O10 O 0 1 N N N -6.037 26.452 32.794 -6.451 -4.887 0.171 O10 RAD 38 RAD C29 C29 C 0 1 N N N -8.328 25.764 34.123 -3.513 -4.642 -1.896 C29 RAD 39 RAD C30 C30 C 0 1 N N R -9.406 25.416 35.121 -2.093 -5.133 -1.966 C30 RAD 40 RAD C31 C31 C 0 1 N N N -8.871 25.630 36.537 -1.169 -4.083 -1.403 C31 RAD 41 RAD C32 C32 C 0 1 N N N -8.991 27.007 37.165 0.130 -3.756 -2.090 C32 RAD 42 RAD O11 O11 O 0 1 N N N -8.351 24.706 37.163 -1.479 -3.499 -0.391 O11 RAD 43 RAD C33 C33 C 0 1 N N S -7.850 27.311 38.140 1.016 -2.911 -1.167 C33 RAD 44 RAD C34 C34 C 0 1 N N R -7.754 28.831 38.407 1.857 -3.850 -0.293 C34 RAD 45 RAD C35 C35 C 0 1 N N N -7.186 29.544 37.183 2.884 -3.032 0.492 C35 RAD 46 RAD C36 C36 C 0 1 N N S -5.878 29.016 36.594 3.858 -3.979 1.197 C36 RAD 47 RAD C37 C37 C 0 1 N N N -5.586 29.793 35.308 5.225 -3.304 1.323 C37 RAD 48 RAD C38 C38 C 0 1 N N R -4.196 29.712 34.659 6.199 -4.250 2.028 C38 RAD 49 RAD C39 C39 C 0 1 N N R -3.053 29.777 35.722 5.665 -4.585 3.422 C39 RAD 50 RAD O12 O12 O 0 1 N N N -4.098 30.838 33.845 7.475 -3.619 2.145 O12 RAD 51 RAD C40 C40 C 0 1 N N N -3.367 28.911 36.946 4.298 -5.260 3.296 C40 RAD 52 RAD O13 O13 O 0 1 N N N -1.829 29.296 35.155 6.574 -5.469 4.080 O13 RAD 53 RAD C41 C41 C 0 1 N N N -4.718 29.187 37.571 3.324 -4.314 2.592 C41 RAD 54 RAD C42 C42 C 0 1 N N N -11.517 28.881 43.694 4.847 6.070 0.346 C42 RAD 55 RAD C43 C43 C 0 1 N N N -13.722 24.198 36.787 -2.320 5.719 2.969 C43 RAD 56 RAD C44 C44 C 0 1 N N N -12.029 26.300 28.510 -9.137 1.844 1.344 C44 RAD 57 RAD C45 C45 C 0 1 N N N -8.626 23.838 30.645 -6.893 -2.023 2.308 C45 RAD 58 RAD C46 C46 C 0 1 N N N -9.291 28.025 33.601 -3.840 -5.643 0.327 C46 RAD 59 RAD C47 C47 C 0 1 N N N -9.821 23.968 34.918 -1.737 -5.397 -3.435 C47 RAD 60 RAD C48 C48 C 0 1 N N N -9.125 29.402 38.748 0.943 -4.593 0.683 C48 RAD 61 RAD C49 C49 C 0 1 N N N -16.263 26.918 38.016 -1.625 7.727 -0.470 C49 RAD 62 RAD C50 C50 C 0 1 N N N -6.766 29.039 29.490 -4.770 -0.955 -2.007 C50 RAD 63 RAD C51 C51 C 0 1 N N N -4.945 30.931 32.739 8.577 -4.530 2.135 C51 RAD 64 RAD C52 C52 C 0 1 N N N -17.315 25.844 38.010 -1.805 9.247 -0.481 C52 RAD 65 RAD C7 C7 C 0 1 N N N -9.471 26.070 42.585 3.076 1.861 -1.419 C7 RAD 66 RAD H2 H2 H 0 1 N N N -6.962 26.078 42.230 3.156 -0.285 -3.320 H2 RAD 67 RAD H31 1H3 H 0 1 N N N -5.770 23.944 41.347 5.292 -1.367 -1.429 H31 RAD 68 RAD H32 2H3 H 0 1 N N N -6.805 23.625 42.668 4.586 -2.231 -2.812 H32 RAD 69 RAD H41 1H4 H 0 1 N N N -7.413 23.048 39.682 6.834 -1.084 -3.216 H41 RAD 70 RAD H42 2H4 H 0 1 N N N -7.148 21.895 40.888 5.541 -0.733 -4.379 H42 RAD 71 RAD H51 1H5 H 0 1 N N N -9.627 22.155 40.528 7.091 1.132 -3.043 H51 RAD 72 RAD H52 2H5 H 0 1 N N N -9.259 22.532 42.133 5.560 1.451 -3.884 H52 RAD 73 RAD H61 1H6 H 0 1 N N N -9.657 24.633 39.846 5.850 0.749 -0.934 H61 RAD 74 RAD H62 2H6 H 0 1 N N N -10.732 24.366 41.096 5.492 2.364 -1.598 H62 RAD 75 RAD H10 H10 H 0 1 N N N -10.428 28.374 41.896 4.447 5.425 -1.654 H10 RAD 76 RAD HO6 HO6 H 0 1 N N N -13.821 27.194 42.530 3.509 2.954 1.191 HO6 RAD 77 RAD H111 1H11 H 0 0 N N N -13.333 29.392 41.924 3.314 7.589 -1.340 H111 RAD 78 RAD H112 2H11 H 0 0 N N N -11.984 30.109 41.162 2.158 6.329 -1.813 H112 RAD 79 RAD H121 1H12 H 0 0 N N N -13.683 28.857 39.615 2.521 7.661 0.888 H121 RAD 80 RAD H122 2H12 H 0 0 N N N -12.027 28.635 39.274 1.040 7.418 -0.062 H122 RAD 81 RAD H13 H13 H 0 1 N N N -13.954 26.710 40.653 2.544 5.531 1.720 H13 RAD 82 RAD H141 1H14 H 0 0 N N N -11.814 26.437 38.402 0.304 4.669 2.222 H141 RAD 83 RAD H142 2H14 H 0 0 N N N -12.733 25.104 38.967 0.476 6.404 2.527 H142 RAD 84 RAD H15 H15 H 0 1 N N N -13.910 27.617 37.602 -0.671 5.481 -0.114 H15 RAD 85 RAD H17 H17 H 0 1 N N N -13.275 27.412 35.530 -2.532 4.165 -0.113 H17 RAD 86 RAD H18 H18 H 0 1 N N N -12.709 24.557 34.088 -4.162 3.991 2.592 H18 RAD 87 RAD H19 H19 H 0 1 N N N -13.002 27.412 33.183 -4.558 2.809 -0.197 H19 RAD 88 RAD H20 H20 H 0 1 N N N -12.761 24.687 31.509 -6.069 2.570 2.564 H20 RAD 89 RAD H21 H21 H 0 1 N N N -11.351 27.292 31.262 -6.553 1.417 -0.226 H21 RAD 90 RAD H22 H22 H 0 1 N N N -11.552 24.534 29.678 -7.685 0.838 2.574 H22 RAD 91 RAD H231 1H23 H 0 0 N N N -9.492 25.067 28.527 -8.989 -0.904 1.434 H231 RAD 92 RAD H232 2H23 H 0 0 N N N -9.500 26.706 29.028 -8.470 -0.290 -0.152 H232 RAD 93 RAD H24 H24 H 0 1 N N N -9.396 25.627 31.539 -6.037 -0.670 0.868 H24 RAD 94 RAD H26 H26 H 0 1 N N N -8.422 28.032 31.026 -4.833 -2.516 -0.108 H26 RAD 95 RAD H27 H27 H 0 1 N N N -6.837 28.421 32.896 -6.173 -4.578 -1.854 H27 RAD 96 RAD HOA HOA H 0 1 N N N -5.819 26.394 33.717 -6.516 -5.851 0.136 HOA RAD 97 RAD H29 H29 H 0 1 N N N -7.515 25.087 33.809 -3.908 -4.075 -2.738 H29 RAD 98 RAD H30 H30 H 0 1 N N N -10.296 26.071 34.972 -1.973 -6.061 -1.412 H30 RAD 99 RAD H321 1H32 H 0 0 N N N -9.071 27.798 36.383 0.663 -4.674 -2.336 H321 RAD 100 RAD H322 2H32 H 0 0 N N N -9.983 27.138 37.656 -0.065 -3.189 -3.001 H322 RAD 101 RAD H33 H33 H 0 1 N N N -6.903 26.937 37.684 0.398 -2.278 -0.537 H33 RAD 102 RAD H34 H34 H 0 1 N N N -7.072 28.994 39.274 2.374 -4.570 -0.928 H34 RAD 103 RAD H351 1H35 H 0 0 N N N -7.962 29.574 36.383 3.436 -2.388 -0.192 H351 RAD 104 RAD H352 2H35 H 0 0 N N N -7.074 30.629 37.410 2.371 -2.420 1.234 H352 RAD 105 RAD H36 H36 H 0 1 N N N -5.985 27.926 36.384 3.958 -4.896 0.617 H36 RAD 106 RAD H371 1H37 H 0 0 N N N -6.348 29.510 34.544 5.605 -3.065 0.329 H371 RAD 107 RAD H372 2H37 H 0 0 N N N -5.831 30.866 35.481 5.125 -2.386 1.903 H372 RAD 108 RAD H38 H38 H 0 1 N N N -4.086 28.749 34.106 6.298 -5.167 1.447 H38 RAD 109 RAD H39 H39 H 0 1 N N N -2.960 30.843 36.035 5.565 -3.668 4.003 H39 RAD 110 RAD H401 1H40 H 0 0 N N N -3.266 27.829 36.694 4.398 -6.177 2.716 H401 RAD 111 RAD H402 2H40 H 0 0 N N N -2.558 29.004 37.707 3.918 -5.499 4.290 H402 RAD 112 RAD HOD HOD H 0 1 N N N -1.133 29.335 35.801 6.299 -5.724 4.972 HOD RAD 113 RAD H411 1H41 H 0 0 N N N -4.739 30.198 38.039 3.224 -3.397 3.172 H411 RAD 114 RAD H412 2H41 H 0 0 N N N -4.869 28.560 38.480 2.350 -4.795 2.502 H412 RAD 115 RAD H421 1H42 H 0 0 N N N -11.218 29.955 43.686 5.614 5.310 0.500 H421 RAD 116 RAD H422 2H42 H 0 0 N N N -12.513 28.731 44.171 5.318 7.002 0.031 H422 RAD 117 RAD H423 3H42 H 0 0 N N N -10.900 28.284 44.406 4.305 6.233 1.277 H423 RAD 118 RAD H431 1H43 H 0 0 N N N -13.504 23.604 35.868 -2.986 6.582 2.955 H431 RAD 119 RAD H432 2H43 H 0 0 N N N -13.076 23.871 37.635 -2.805 4.894 3.490 H432 RAD 120 RAD H433 3H43 H 0 0 N N N -14.720 23.932 37.206 -1.396 5.981 3.484 H433 RAD 121 RAD H441 1H44 H 0 0 N N N -11.746 25.803 27.552 -9.355 1.965 0.282 H441 RAD 122 RAD H442 2H44 H 0 0 N N N -13.131 26.318 28.675 -9.990 1.381 1.839 H442 RAD 123 RAD H443 3H44 H 0 0 N N N -11.861 27.402 28.489 -8.944 2.821 1.788 H443 RAD 124 RAD H451 1H45 H 0 0 N N N -7.976 23.575 31.512 -7.780 -2.650 2.401 H451 RAD 125 RAD H452 2H45 H 0 0 N N N -9.578 23.258 30.652 -6.001 -2.647 2.361 H452 RAD 126 RAD H453 3H45 H 0 0 N N N -8.206 23.458 29.684 -6.876 -1.295 3.119 H453 RAD 127 RAD H461 1H46 H 0 0 N N N -10.126 27.702 34.265 -4.056 -6.701 0.176 H461 RAD 128 RAD H462 2H46 H 0 0 N N N -8.853 28.997 33.926 -2.767 -5.507 0.462 H462 RAD 129 RAD H463 3H46 H 0 0 N N N -9.656 28.336 32.594 -4.366 -5.287 1.213 H463 RAD 130 RAD H471 1H47 H 0 0 N N N -10.617 23.711 35.655 -1.838 -4.473 -4.005 H471 RAD 131 RAD H472 2H47 H 0 0 N N N -10.131 23.758 33.867 -0.709 -5.753 -3.502 H472 RAD 132 RAD H473 3H47 H 0 0 N N N -8.954 23.267 34.967 -2.411 -6.150 -3.843 H473 RAD 133 RAD H481 1H48 H 0 0 N N N -9.055 30.498 38.940 0.032 -4.897 0.167 H481 RAD 134 RAD H482 2H48 H 0 0 N N N -9.879 29.166 37.961 1.457 -5.476 1.062 H482 RAD 135 RAD H483 3H48 H 0 0 N N N -9.598 28.860 39.600 0.688 -3.936 1.514 H483 RAD 136 RAD H491 1H49 H 0 0 N N N -16.437 27.770 38.713 -0.989 7.431 -1.304 H491 RAD 137 RAD H492 2H49 H 0 0 N N N -16.214 27.560 37.106 -2.598 7.245 -0.565 H492 RAD 138 RAD H501 1H50 H 0 0 N N N -5.927 29.530 28.943 -4.674 -0.564 -3.020 H501 RAD 139 RAD H502 2H50 H 0 0 N N N -7.485 28.601 28.758 -5.315 -0.239 -1.392 H502 RAD 140 RAD H503 3H50 H 0 0 N N N -7.408 29.815 29.967 -3.779 -1.118 -1.585 H503 RAD 141 RAD H511 1H51 H 0 0 N N N -4.866 31.832 32.087 8.482 -5.223 2.971 H511 RAD 142 RAD H512 2H51 H 0 0 N N N -4.825 30.017 32.111 8.578 -5.088 1.199 H512 RAD 143 RAD H513 3H51 H 0 0 N N N -6.000 30.819 33.079 9.509 -3.973 2.228 H513 RAD 144 RAD H521 1H52 H 0 0 N N N -18.214 26.469 37.803 -2.441 9.543 0.353 H521 RAD 145 RAD H522 2H52 H 0 0 N N N -17.140 24.991 37.312 -0.832 9.729 -0.385 H522 RAD 146 RAD H523 3H52 H 0 0 N N N -17.363 25.201 38.919 -2.271 9.550 -1.418 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 1.03 ;InChI=1S/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 1.03 GPZGXSFHPLUMHE-JQEUAWNDSA-N RAD SMILES_CANONICAL CACTVS 3.385 "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 3.385 "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" 1.7.5 "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" 1.7.5 "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" # 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 RAD "SYSTEMATIC NAME" ACDLabs 10.04 ;(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 ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RAD "Create component" 1999-07-08 RCSB RAD "Modify descriptor" 2011-06-04 RCSB RAD "Modify descriptor" 2012-01-05 RCSB RAD "Modify coordinates" 2012-01-05 RCSB #