data_MR8 # _chem_comp.id MR8 _chem_comp.name 28-O-Methylrapamycin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C52 H81 N O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-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 28-O-Methylrapamycin" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-03 _chem_comp.pdbx_modified_date 2021-03-13 _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 MR8 _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 4DH0 _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 MR8 O1 O1 O 0 1 N N N 4.544 9.615 13.902 2.688 0.827 1.563 O1 MR8 1 MR8 C1 C1 C 0 1 N N N 4.938 8.720 13.012 2.995 -0.364 1.027 C1 MR8 2 MR8 O2 O2 O 0 1 N N N 5.737 8.937 12.103 2.717 -0.602 -0.219 O2 MR8 3 MR8 C2 C2 C 0 1 N N S 4.295 7.335 13.251 3.560 -1.474 1.831 C2 MR8 4 MR8 C3 C3 C 0 1 N N N 3.721 6.716 11.986 4.997 -1.060 2.191 C3 MR8 5 MR8 C4 C4 C 0 1 N N N 2.297 7.090 11.593 5.767 -2.176 2.888 C4 MR8 6 MR8 C5 C5 C 0 1 N N N 1.371 6.843 12.762 5.835 -3.391 1.990 C5 MR8 7 MR8 C6 C6 C 0 1 N N N 1.890 7.699 13.893 4.932 -3.283 0.743 C6 MR8 8 MR8 N1 N1 N 0 1 N N N 3.253 7.243 14.291 3.633 -2.759 1.147 N1 MR8 9 MR8 C7 C7 C 0 1 N N N 3.583 6.784 15.535 2.547 -3.422 0.841 C7 MR8 10 MR8 O3 O3 O 0 1 N N N 4.752 6.424 15.808 1.479 -2.816 0.769 O3 MR8 11 MR8 C8 C8 C 0 1 N N N 2.541 6.680 16.652 2.539 -4.910 0.506 C8 MR8 12 MR8 O4 O4 O 0 1 N N N 1.868 5.666 16.793 3.449 -5.550 0.965 O4 MR8 13 MR8 C9 C9 C 0 1 N N R 2.263 7.798 17.667 1.436 -5.606 -0.139 C9 MR8 14 MR8 C10 C10 C 0 1 N N R 3.570 8.446 18.180 1.790 -7.099 -0.369 C10 MR8 15 MR8 C11 C11 C 0 1 N N N 3.282 9.825 18.786 0.722 -7.881 0.364 C11 MR8 16 MR8 C12 C12 C 0 1 N N N 2.312 10.733 17.973 -0.647 -7.617 -0.081 C12 MR8 17 MR8 C13 C13 C 0 1 N N S 1.036 10.033 17.493 -0.920 -6.081 -0.111 C13 MR8 18 MR8 O5 O5 O 0 1 N N N 1.370 8.727 16.978 0.175 -5.456 0.497 O5 MR8 19 MR8 O6 O6 O 0 1 N N N 1.544 7.275 18.759 1.280 -4.997 -1.488 O6 MR8 20 MR8 C42 C42 C 0 1 N N N 4.367 7.581 19.141 1.785 -7.476 -1.850 C42 MR8 21 MR8 C14 C14 C 0 1 N N N 0.353 10.882 16.433 -2.190 -5.763 0.664 C14 MR8 22 MR8 C15 C15 C 0 1 N N S -0.573 12.079 16.714 -3.407 -6.086 -0.241 C15 MR8 23 MR8 O7 O7 O 0 1 N N N -1.711 11.718 17.537 -3.117 -5.924 -1.658 O7 MR8 24 MR8 C49 C49 C 0 1 N N N -2.148 12.666 18.517 -3.869 -6.792 -2.508 C49 MR8 25 MR8 C16 C16 C 0 1 N N N -1.077 12.652 15.358 -4.525 -5.048 0.176 C16 MR8 26 MR8 C43 C43 C 0 1 N N N -2.091 11.782 14.573 -5.095 -5.222 1.525 C43 MR8 27 MR8 C17 C17 C 0 1 N N N -0.616 13.848 14.951 -5.005 -4.198 -0.662 C17 MR8 28 MR8 C18 C18 C 0 1 N N N -0.879 14.554 13.833 -5.813 -3.104 -0.237 C18 MR8 29 MR8 C19 C19 C 0 1 N N N -0.653 15.869 13.694 -6.326 -2.207 -1.186 C19 MR8 30 MR8 C20 C20 C 0 1 N N N -0.906 16.537 12.567 -6.979 -1.026 -0.547 C20 MR8 31 MR8 C21 C21 C 0 1 N N N -0.199 17.629 12.270 -7.442 -0.017 -1.308 C21 MR8 32 MR8 C22 C22 C 0 1 N N S -0.298 18.558 11.028 -7.968 1.286 -0.763 C22 MR8 33 MR8 C44 C44 C 0 1 N N N -0.735 19.988 11.323 -9.233 0.995 0.082 C44 MR8 34 MR8 C23 C23 C 0 1 N N N 1.075 18.727 10.365 -6.891 1.757 0.158 C23 MR8 35 MR8 C24 C24 C 0 1 N N R 1.867 17.457 10.229 -6.860 3.280 0.278 C24 MR8 36 MR8 C45 C45 C 0 1 N N N 1.383 16.563 9.108 -7.129 3.737 1.660 C45 MR8 37 MR8 C25 C25 C 0 1 N N N 3.319 17.754 10.010 -5.453 3.786 -0.209 C25 MR8 38 MR8 O8 O8 O 0 1 N N N 3.755 17.936 8.876 -4.844 3.182 -1.010 O8 MR8 39 MR8 C26 C26 C 0 1 N N R 4.183 17.808 11.285 -4.953 5.079 0.362 C26 MR8 40 MR8 O9 O9 O 0 1 N N N 5.303 18.746 11.236 -5.926 6.120 0.143 O9 MR8 41 MR8 C50 C50 C 0 1 N N N 4.989 20.171 11.123 -5.853 7.191 1.085 C50 MR8 42 MR8 C27 C27 C 0 1 N N R 4.801 16.383 11.729 -3.631 5.441 -0.263 C27 MR8 43 MR8 O10 O10 O 0 1 N N N 5.455 15.712 10.624 -3.524 5.144 -1.595 O10 MR8 44 MR8 C53 C53 C 0 1 N N N 6.798 15.243 10.945 -2.658 6.022 -2.318 C53 MR8 45 MR8 C28 C28 C 0 1 N N N 3.733 15.446 12.337 -2.514 4.828 0.532 C28 MR8 46 MR8 C46 C46 C 0 1 N N N 3.369 15.836 13.769 -2.699 3.507 1.225 C46 MR8 47 MR8 C29 C29 C 0 1 N N N 3.217 14.425 11.658 -1.334 5.431 0.566 C29 MR8 48 MR8 C30 C30 C 0 1 N N R 2.166 13.437 12.136 -0.025 4.986 1.236 C30 MR8 49 MR8 C47 C47 C 0 1 N N N 1.114 13.299 11.056 -0.269 5.027 2.716 C47 MR8 50 MR8 C31 C31 C 0 1 N N N 2.782 12.076 12.488 0.335 3.588 0.705 C31 MR8 51 MR8 O11 O11 O 0 1 N N N 2.571 11.035 11.869 -0.065 3.250 -0.347 O11 MR8 52 MR8 C32 C32 C 0 1 N N N 3.707 12.076 13.696 1.209 2.749 1.545 C32 MR8 53 MR8 C33 C33 C 0 1 N N S 4.793 11.058 13.744 2.055 1.830 0.684 C33 MR8 54 MR8 C34 C34 C 0 1 N N R 5.993 11.338 14.670 3.166 2.658 0.004 C34 MR8 55 MR8 C48 C48 C 0 1 N N N 5.662 11.595 16.160 2.537 3.641 -0.986 C48 MR8 56 MR8 C35 C35 C 0 1 N N N 6.795 12.442 14.036 4.116 1.720 -0.743 C35 MR8 57 MR8 C36 C36 C 0 1 N N S 8.184 12.639 14.593 5.272 2.530 -1.335 C36 MR8 58 MR8 C37 C37 C 0 1 N N N 9.237 11.940 13.679 6.119 3.113 -0.201 C37 MR8 59 MR8 C38 C38 C 0 1 N N R 10.652 12.142 14.241 7.274 3.923 -0.793 C38 MR8 60 MR8 O12 O12 O 0 1 N N N 11.815 11.465 13.695 8.065 4.467 0.266 O12 MR8 61 MR8 C51 C51 C 0 1 N N N 12.085 10.056 13.877 8.698 5.707 -0.060 C51 MR8 62 MR8 C39 C39 C 0 1 N N R 10.907 13.712 14.257 8.143 3.012 -1.662 C39 MR8 63 MR8 O13 O13 O 0 1 N N N 12.208 14.043 14.774 9.223 3.768 -2.214 O13 MR8 64 MR8 C40 C40 C 0 1 N N N 9.877 14.483 15.109 7.297 2.429 -2.795 C40 MR8 65 MR8 C41 C41 C 0 1 N N N 8.430 14.156 14.732 6.141 1.619 -2.204 C41 MR8 66 MR8 H1 H1 H 0 1 N N N 5.115 6.674 13.569 2.977 -1.600 2.785 H1 MR8 67 MR8 H2 H2 H 0 1 N N N 3.750 5.624 12.113 5.520 -0.798 1.312 H2 MR8 68 MR8 H3 H3 H 0 1 N N N 4.378 7.005 11.152 5.016 -0.198 2.930 H3 MR8 69 MR8 H4 H4 H 0 1 N N N 2.261 8.154 11.315 6.717 -1.911 3.162 H4 MR8 70 MR8 H5 H5 H 0 1 N N N 1.979 6.476 10.737 5.130 -2.495 3.802 H5 MR8 71 MR8 H6 H6 H 0 1 N N N 0.342 7.135 12.503 6.876 -3.540 1.621 H6 MR8 72 MR8 H7 H7 H 0 1 N N N 1.390 5.781 13.047 5.536 -4.319 2.530 H7 MR8 73 MR8 H8 H8 H 0 1 N N N 1.938 8.748 13.564 5.376 -2.587 0.015 H8 MR8 74 MR8 H9 H9 H 0 1 N N N 1.211 7.615 14.755 4.858 -4.220 0.200 H9 MR8 75 MR8 H10 H10 H 0 1 N N N 4.205 8.614 17.298 2.743 -7.258 0.148 H10 MR8 76 MR8 H11 H11 H 0 1 N N N 4.240 10.357 18.885 0.985 -8.955 0.265 H11 MR8 77 MR8 H12 H12 H 0 1 N N N 2.844 9.671 19.783 0.745 -7.720 1.444 H12 MR8 78 MR8 H13 H13 H 0 1 N N N 2.851 11.107 17.090 -0.825 -8.030 -1.142 H13 MR8 79 MR8 H14 H14 H 0 1 N N N 2.020 11.580 18.611 -1.372 -8.125 0.554 H14 MR8 80 MR8 H15 H15 H 0 1 N N N 0.354 9.928 18.350 -0.951 -5.739 -1.128 H15 MR8 81 MR8 H16 H16 H 0 1 N N N 1.292 6.378 18.572 1.083 -4.051 -1.472 H16 MR8 82 MR8 H17 H17 H 0 1 N N N 5.275 8.119 19.452 2.519 -6.870 -2.381 H17 MR8 83 MR8 H18 H18 H 0 1 N N N 3.753 7.355 20.026 2.039 -8.531 -1.957 H18 MR8 84 MR8 H19 H19 H 0 1 N N N 4.650 6.643 18.641 0.794 -7.297 -2.267 H19 MR8 85 MR8 H20 H20 H 0 1 N N N -0.250 10.179 15.840 -2.274 -6.471 1.542 H20 MR8 86 MR8 H21 H21 H 0 1 N N N 1.167 11.282 15.811 -2.156 -4.759 0.890 H21 MR8 87 MR8 H22 H22 H 0 1 N N N 0.014 12.860 17.220 -3.853 -7.053 -0.070 H22 MR8 88 MR8 H23 H23 H 0 1 N N N -3.013 12.259 19.061 -3.595 -6.610 -3.547 H23 MR8 89 MR8 H24 H24 H 0 1 N N N -1.330 12.865 19.225 -3.653 -7.829 -2.252 H24 MR8 90 MR8 H25 H25 H 0 1 N N N -2.437 13.603 18.018 -4.934 -6.599 -2.374 H25 MR8 91 MR8 H26 H26 H 0 1 N N N -2.293 10.857 15.134 -4.514 -4.642 2.242 H26 MR8 92 MR8 H27 H27 H 0 1 N N N -3.028 12.342 14.440 -6.128 -4.875 1.530 H27 MR8 93 MR8 H28 H28 H 0 1 N N N -1.672 11.529 13.588 -5.064 -6.276 1.799 H28 MR8 94 MR8 H29 H29 H 0 1 N N N 0.078 14.320 15.631 -4.661 -4.169 -1.753 H29 MR8 95 MR8 H30 H30 H 0 1 N N N -1.301 14.024 12.991 -6.040 -2.967 0.762 H30 MR8 96 MR8 H31 H31 H 0 1 N N N -0.247 16.413 14.534 -6.239 -2.274 -2.163 H31 MR8 97 MR8 H32 H32 H 0 1 N N N -1.681 16.195 11.897 -7.043 -0.822 0.479 H32 MR8 98 MR8 H33 H33 H 0 1 N N N 0.550 17.907 12.997 -7.448 -0.217 -2.417 H33 MR8 99 MR8 H34 H34 H 0 1 N N N -0.994 18.109 10.304 -8.070 1.977 -1.524 H34 MR8 100 MR8 H35 H35 H 0 1 N N N -1.723 19.978 11.806 -8.975 0.327 0.904 H35 MR8 101 MR8 H36 H36 H 0 1 N N N -0.004 20.464 11.993 -9.625 1.929 0.482 H36 MR8 102 MR8 H37 H37 H 0 1 N N N -0.793 20.555 10.382 -9.988 0.523 -0.546 H37 MR8 103 MR8 H38 H38 H 0 1 N N N 1.662 19.434 10.969 -7.069 1.387 1.249 H38 MR8 104 MR8 H39 H39 H 0 1 N N N 0.921 19.144 9.359 -5.937 1.401 -0.179 H39 MR8 105 MR8 H40 H40 H 0 1 N N N 1.773 16.897 11.171 -7.622 3.681 -0.401 H40 MR8 106 MR8 H41 H41 H 0 1 N N N 0.317 16.335 9.254 -6.404 3.287 2.338 H41 MR8 107 MR8 H42 H42 H 0 1 N N N 1.519 17.076 8.145 -7.045 4.823 1.706 H42 MR8 108 MR8 H43 H43 H 0 1 N N N 1.961 15.627 9.110 -8.135 3.437 1.953 H43 MR8 109 MR8 H44 H44 H 0 1 N N N 3.520 18.120 12.105 -4.846 5.017 1.505 H44 MR8 110 MR8 H45 H45 H 0 1 N N N 5.923 20.752 11.097 -6.672 7.888 0.907 H45 MR8 111 MR8 H46 H46 H 0 1 N N N 4.421 20.349 10.198 -5.929 6.792 2.096 H46 MR8 112 MR8 H47 H47 H 0 1 N N N 4.387 20.483 11.989 -4.902 7.712 0.970 H47 MR8 113 MR8 H48 H48 H 0 1 N N N 5.547 16.589 12.511 -3.456 6.581 -0.097 H48 MR8 114 MR8 H49 H49 H 0 1 N N N 7.233 14.746 10.066 -3.033 7.043 -2.244 H49 MR8 115 MR8 H50 H50 H 0 1 N N N 7.427 16.099 11.231 -1.655 5.972 -1.895 H50 MR8 116 MR8 H51 H51 H 0 1 N N N 6.747 14.530 11.781 -2.627 5.721 -3.365 H51 MR8 117 MR8 H52 H52 H 0 1 N N N 3.953 16.719 14.069 -3.024 2.760 0.501 H52 MR8 118 MR8 H53 H53 H 0 1 N N N 2.296 16.070 13.823 -1.754 3.195 1.670 H53 MR8 119 MR8 H54 H54 H 0 1 N N N 3.596 14.999 14.446 -3.452 3.609 2.006 H54 MR8 120 MR8 H55 H55 H 0 1 N N N 3.587 14.282 10.653 -1.322 6.396 0.001 H55 MR8 121 MR8 H56 H56 H 0 1 N N N 1.689 13.845 13.040 0.717 5.723 0.957 H56 MR8 122 MR8 H57 H57 H 0 1 N N N 0.343 12.587 11.384 -1.016 4.279 2.982 H57 MR8 123 MR8 H58 H58 H 0 1 N N N 0.651 14.279 10.868 0.661 4.814 3.243 H58 MR8 124 MR8 H59 H59 H 0 1 N N N 1.584 12.931 10.132 -0.629 6.016 2.998 H59 MR8 125 MR8 H60 H60 H 0 1 N N N 4.184 13.066 13.743 1.899 3.338 2.124 H60 MR8 126 MR8 H61 H61 H 0 1 N N N 3.080 11.928 14.588 0.554 2.162 2.267 H61 MR8 127 MR8 H62 H62 H 0 1 N N N 5.242 11.127 12.742 1.449 1.348 -0.004 H62 MR8 128 MR8 H63 H63 H 0 1 N N N 6.621 10.435 14.645 3.722 3.211 0.761 H63 MR8 129 MR8 H64 H64 H 0 1 N N N 6.593 11.781 16.716 2.029 4.434 -0.437 H64 MR8 130 MR8 H65 H65 H 0 1 N N N 5.004 12.472 16.243 3.316 4.074 -1.613 H65 MR8 131 MR8 H66 H66 H 0 1 N N N 5.154 10.714 16.580 1.817 3.114 -1.612 H66 MR8 132 MR8 H67 H67 H 0 1 N N N 6.240 13.383 14.168 4.511 0.976 -0.052 H67 MR8 133 MR8 H68 H68 H 0 1 N N N 6.889 12.219 12.963 3.576 1.220 -1.546 H68 MR8 134 MR8 H69 H69 H 0 1 N N N 8.236 12.183 15.593 4.873 3.341 -1.944 H69 MR8 135 MR8 H70 H70 H 0 1 N N N 9.183 12.372 12.669 5.500 3.762 0.418 H70 MR8 136 MR8 H71 H71 H 0 1 N N N 9.017 10.863 13.630 6.518 2.302 0.408 H71 MR8 137 MR8 H72 H72 H 0 1 N N N 10.592 11.853 15.301 6.875 4.734 -1.402 H72 MR8 138 MR8 H73 H73 H 0 1 N N N 13.023 9.793 13.367 9.359 5.564 -0.914 H73 MR8 139 MR8 H74 H74 H 0 1 N N N 12.178 9.836 14.951 7.939 6.448 -0.308 H74 MR8 140 MR8 H75 H75 H 0 1 N N N 11.259 9.467 13.452 9.279 6.053 0.795 H75 MR8 141 MR8 H76 H76 H 0 1 N N N 10.825 14.070 13.220 8.542 2.201 -1.053 H76 MR8 142 MR8 H77 H77 H 0 1 N N N 12.321 14.986 14.767 9.816 3.253 -2.778 H77 MR8 143 MR8 H78 H78 H 0 1 N N N 10.032 14.224 16.167 6.898 3.240 -3.405 H78 MR8 144 MR8 H79 H79 H 0 1 N N N 10.042 15.561 14.968 7.916 1.780 -3.415 H79 MR8 145 MR8 H80 H80 H 0 1 N N N 8.197 14.640 13.772 6.540 0.808 -1.595 H80 MR8 146 MR8 H81 H81 H 0 1 N N N 7.764 14.551 15.513 5.538 1.204 -3.011 H81 MR8 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 MR8 O8 C25 DOUB N N 1 MR8 C45 C24 SING N N 2 MR8 C25 C24 SING N N 3 MR8 C25 C26 SING N N 4 MR8 C24 C23 SING N N 5 MR8 C23 C22 SING N N 6 MR8 O10 C53 SING N N 7 MR8 O10 C27 SING N N 8 MR8 C22 C44 SING N N 9 MR8 C22 C21 SING N N 10 MR8 C47 C30 SING N N 11 MR8 C50 O9 SING N N 12 MR8 O9 C26 SING N N 13 MR8 C26 C27 SING N N 14 MR8 C4 C3 SING N N 15 MR8 C4 C5 SING N N 16 MR8 C29 C30 SING N N 17 MR8 C29 C28 DOUB N E 18 MR8 C27 C28 SING N N 19 MR8 O11 C31 DOUB N N 20 MR8 C3 C2 SING N N 21 MR8 O2 C1 DOUB N N 22 MR8 C30 C31 SING N N 23 MR8 C21 C20 DOUB N E 24 MR8 C28 C46 SING N N 25 MR8 C31 C32 SING N N 26 MR8 C20 C19 SING N N 27 MR8 C5 C6 SING N N 28 MR8 C1 C2 SING N N 29 MR8 C1 O1 SING N N 30 MR8 C2 N1 SING N N 31 MR8 C37 C38 SING N N 32 MR8 C37 C36 SING N N 33 MR8 C19 C18 DOUB N E 34 MR8 O12 C51 SING N N 35 MR8 O12 C38 SING N N 36 MR8 C32 C33 SING N N 37 MR8 C33 O1 SING N N 38 MR8 C33 C34 SING N N 39 MR8 C18 C17 SING N N 40 MR8 C6 N1 SING N N 41 MR8 C35 C36 SING N N 42 MR8 C35 C34 SING N N 43 MR8 C38 C39 SING N N 44 MR8 C39 O13 SING N N 45 MR8 C39 C40 SING N N 46 MR8 N1 C7 SING N N 47 MR8 C43 C16 SING N N 48 MR8 C36 C41 SING N N 49 MR8 C34 C48 SING N N 50 MR8 C41 C40 SING N N 51 MR8 C17 C16 DOUB N E 52 MR8 C16 C15 SING N N 53 MR8 C7 O3 DOUB N N 54 MR8 C7 C8 SING N N 55 MR8 C14 C15 SING N N 56 MR8 C14 C13 SING N N 57 MR8 C8 O4 DOUB N N 58 MR8 C8 C9 SING N N 59 MR8 C15 O7 SING N N 60 MR8 O5 C13 SING N N 61 MR8 O5 C9 SING N N 62 MR8 C13 C12 SING N N 63 MR8 O7 C49 SING N N 64 MR8 C9 C10 SING N N 65 MR8 C9 O6 SING N N 66 MR8 C12 C11 SING N N 67 MR8 C10 C11 SING N N 68 MR8 C10 C42 SING N N 69 MR8 C2 H1 SING N N 70 MR8 C3 H2 SING N N 71 MR8 C3 H3 SING N N 72 MR8 C4 H4 SING N N 73 MR8 C4 H5 SING N N 74 MR8 C5 H6 SING N N 75 MR8 C5 H7 SING N N 76 MR8 C6 H8 SING N N 77 MR8 C6 H9 SING N N 78 MR8 C10 H10 SING N N 79 MR8 C11 H11 SING N N 80 MR8 C11 H12 SING N N 81 MR8 C12 H13 SING N N 82 MR8 C12 H14 SING N N 83 MR8 C13 H15 SING N N 84 MR8 O6 H16 SING N N 85 MR8 C42 H17 SING N N 86 MR8 C42 H18 SING N N 87 MR8 C42 H19 SING N N 88 MR8 C14 H20 SING N N 89 MR8 C14 H21 SING N N 90 MR8 C15 H22 SING N N 91 MR8 C49 H23 SING N N 92 MR8 C49 H24 SING N N 93 MR8 C49 H25 SING N N 94 MR8 C43 H26 SING N N 95 MR8 C43 H27 SING N N 96 MR8 C43 H28 SING N N 97 MR8 C17 H29 SING N N 98 MR8 C18 H30 SING N N 99 MR8 C19 H31 SING N N 100 MR8 C20 H32 SING N N 101 MR8 C21 H33 SING N N 102 MR8 C22 H34 SING N N 103 MR8 C44 H35 SING N N 104 MR8 C44 H36 SING N N 105 MR8 C44 H37 SING N N 106 MR8 C23 H38 SING N N 107 MR8 C23 H39 SING N N 108 MR8 C24 H40 SING N N 109 MR8 C45 H41 SING N N 110 MR8 C45 H42 SING N N 111 MR8 C45 H43 SING N N 112 MR8 C26 H44 SING N N 113 MR8 C50 H45 SING N N 114 MR8 C50 H46 SING N N 115 MR8 C50 H47 SING N N 116 MR8 C27 H48 SING N N 117 MR8 C53 H49 SING N N 118 MR8 C53 H50 SING N N 119 MR8 C53 H51 SING N N 120 MR8 C46 H52 SING N N 121 MR8 C46 H53 SING N N 122 MR8 C46 H54 SING N N 123 MR8 C29 H55 SING N N 124 MR8 C30 H56 SING N N 125 MR8 C47 H57 SING N N 126 MR8 C47 H58 SING N N 127 MR8 C47 H59 SING N N 128 MR8 C32 H60 SING N N 129 MR8 C32 H61 SING N N 130 MR8 C33 H62 SING N N 131 MR8 C34 H63 SING N N 132 MR8 C48 H64 SING N N 133 MR8 C48 H65 SING N N 134 MR8 C48 H66 SING N N 135 MR8 C35 H67 SING N N 136 MR8 C35 H68 SING N N 137 MR8 C36 H69 SING N N 138 MR8 C37 H70 SING N N 139 MR8 C37 H71 SING N N 140 MR8 C38 H72 SING N N 141 MR8 C51 H73 SING N N 142 MR8 C51 H74 SING N N 143 MR8 C51 H75 SING N N 144 MR8 C39 H76 SING N N 145 MR8 O13 H77 SING N N 146 MR8 C40 H78 SING N N 147 MR8 C40 H79 SING N N 148 MR8 C41 H80 SING N N 149 MR8 C41 H81 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 MR8 SMILES ACDLabs 12.01 "O=C1C(=O)C4(O)OC(CC(OC)C(=CC=CC=CC(C)CC(C(=O)C(OC)C(OC)C(=CC(C(=O)CC(OC(=O)C2N1CCCC2)C(C)CC3CCC(O)C(OC)C3)C)C)C)C)CCC4C" MR8 InChI InChI 1.03 "InChI=1S/C52H81NO13/c1-31-17-13-12-14-18-32(2)43(61-8)29-39-22-20-37(7)52(60,66-39)49(57)50(58)53-24-16-15-19-40(53)51(59)65-44(34(4)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(3)26-36(6)47(63-10)48(64-11)46(56)35(5)25-31/h12-14,17-18,26,31,33-35,37-41,43-45,47-48,54,60H,15-16,19-25,27-30H2,1-11H3/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" MR8 InChIKey InChI 1.03 TXZXMCLTSBPVQD-JQEUAWNDSA-N MR8 SMILES_CANONICAL CACTVS 3.370 "CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC" MR8 SMILES CACTVS 3.370 "CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](OC)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC" MR8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)OC)OC)C)C)/C)OC" MR8 SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)OC)OC)C)C)C)OC" # _pdbx_chem_comp_identifier.comp_id MR8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-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 MR8 "Create component" 2012-02-03 RCSB MR8 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MR8 _pdbx_chem_comp_synonyms.name "(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-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 28-O-Methylrapamycin" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##