data_SWI # _chem_comp.id SWI _chem_comp.name "SWINHOLIDE A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C78 H132 O20" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 1389.871 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SWI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1YXQ _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 SWI O11 O11 O 0 1 N N N 10.140 -6.835 22.696 ? ? ? O11 SWI 1 SWI C40 C40 C 0 1 N N N 10.847 -5.932 22.962 ? ? ? C40 SWI 2 SWI O7 O7 O 0 1 N N N 12.170 -6.231 23.111 ? ? ? O7 SWI 3 SWI C21 C21 C 0 1 N N S 12.467 -7.673 22.786 ? ? ? C21 SWI 4 SWI C22 C22 C 0 1 N N S 11.801 -8.265 24.067 ? ? ? C22 SWI 5 SWI C23 C23 C 0 1 N N S 12.754 -8.824 24.991 ? ? ? C23 SWI 6 SWI C24 C24 C 0 1 N N S 12.081 -9.611 26.151 ? ? ? C24 SWI 7 SWI C25 C25 C 0 1 N N N 12.163 -11.047 25.958 ? ? ? C25 SWI 8 SWI C26 C26 C 0 1 N N N 12.436 -11.821 27.052 ? ? ? C26 SWI 9 SWI C27 C27 C 0 1 N N S 12.980 -13.130 26.713 ? ? ? C27 SWI 10 SWI O9 O9 O 0 1 N N N 12.280 -13.890 25.853 ? ? ? O9 SWI 11 SWI C31 C31 C 0 1 N N S 11.011 -14.339 26.226 ? ? ? C31 SWI 12 SWI C32 C32 C 0 1 N N N 10.252 -15.052 25.097 ? ? ? C32 SWI 13 SWI C30 C30 C 0 1 N N N 11.121 -15.266 27.424 ? ? ? C30 SWI 14 SWI C29 C29 C 0 1 N N R 11.850 -14.558 28.559 ? ? ? C29 SWI 15 SWI O10 O10 O 0 1 N N N 11.925 -15.448 29.739 ? ? ? O10 SWI 16 SWI C39 C39 C 0 1 N N N 13.166 -16.125 30.087 ? ? ? C39 SWI 17 SWI C28 C28 C 0 1 N N N 13.234 -14.020 27.951 ? ? ? C28 SWI 18 SWI C37 C37 C 0 1 N N N 10.686 -9.272 26.587 ? ? ? C37 SWI 19 SWI O8 O8 O 0 1 N N N 13.900 -8.003 25.067 ? ? ? O8 SWI 20 SWI C36 C36 C 0 1 N N N 10.579 -9.109 23.893 ? ? ? C36 SWI 21 SWI C20 C20 C 0 1 N N S 13.919 -7.520 22.090 ? ? ? C20 SWI 22 SWI C35 C35 C 0 1 N N N 14.628 -8.838 21.785 ? ? ? C35 SWI 23 SWI C19 C19 C 0 1 N N R 13.692 -6.685 20.766 ? ? ? C19 SWI 24 SWI O6 O6 O 0 1 N N N 12.737 -7.470 19.993 ? ? ? O6 SWI 25 SWI C18 C18 C 0 1 N N N 14.877 -6.405 19.917 ? ? ? C18 SWI 26 SWI C17 C17 C 0 1 N N S 16.023 -5.643 20.638 ? ? ? C17 SWI 27 SWI O5 O5 O 0 1 N N N 15.474 -4.595 21.354 ? ? ? O5 SWI 28 SWI C16 C16 C 0 1 N N S 17.074 -5.111 19.656 ? ? ? C16 SWI 29 SWI C34 C34 C 0 1 N N N 17.667 -6.293 18.793 ? ? ? C34 SWI 30 SWI C15 C15 C 0 1 N N S 18.123 -4.338 20.409 ? ? ? C15 SWI 31 SWI O4 O4 O 0 1 N N N 18.912 -5.350 21.069 ? ? ? O4 SWI 32 SWI C38 C38 C 0 1 N N N 19.662 -4.835 22.209 ? ? ? C38 SWI 33 SWI C14 C14 C 0 1 N N N 18.905 -3.389 19.533 ? ? ? C14 SWI 34 SWI C13 C13 C 0 1 N N S 18.315 -2.059 19.206 ? ? ? C13 SWI 35 SWI C12 C12 C 0 1 N N N 19.316 -1.117 18.548 ? ? ? C12 SWI 36 SWI C11 C11 C 0 1 N N N 18.417 -0.011 18.163 ? ? ? C11 SWI 37 SWI C10 C10 C 0 1 N N N 17.586 0.463 18.989 ? ? ? C10 SWI 38 SWI O3 O3 O 0 1 N N N 18.098 -1.380 20.460 ? ? ? O3 SWI 39 SWI C9 C9 C 0 1 N N R 17.401 -0.060 20.428 ? ? ? C9 SWI 40 SWI C8 C8 C 0 1 N N N 15.895 -0.217 20.532 ? ? ? C8 SWI 41 SWI C7 C7 C 0 1 N N S 15.482 -0.846 21.787 ? ? ? C7 SWI 42 SWI O2 O2 O 0 1 N N N 15.942 0.049 22.920 ? ? ? O2 SWI 43 SWI C6 C6 C 0 1 N N N 14.080 -1.036 22.153 ? ? ? C6 SWI 44 SWI C5 C5 C 0 1 N N N 13.226 -2.042 21.394 ? ? ? C5 SWI 45 SWI C4 C4 C 0 1 N N N 12.177 -1.767 20.542 ? ? ? C4 SWI 46 SWI C33 C33 C 0 1 N N N 11.612 -0.350 20.378 ? ? ? C33 SWI 47 SWI C3 C3 C 0 1 N N N 11.366 -2.711 19.820 ? ? ? C3 SWI 48 SWI C2 C2 C 0 1 N N N 11.756 -3.805 19.320 ? ? ? C2 SWI 49 SWI C1 C1 C 0 1 N N N 10.860 -4.820 18.614 ? ? ? C1 SWI 50 SWI O1 O1 O 0 1 N N N 11.448 -5.797 18.404 ? ? ? O1 SWI 51 SWI C41 C41 C 0 1 N N N 10.569 -4.487 23.077 ? ? ? C41 SWI 52 SWI C42 C42 C 0 1 N N N 9.321 -3.837 22.893 ? ? ? C42 SWI 53 SWI C43 C43 C 0 1 N N N 9.225 -2.344 23.001 ? ? ? C43 SWI 54 SWI C72 C72 C 0 1 N N N 10.423 -1.775 23.804 ? ? ? C72 SWI 55 SWI C44 C44 C 0 1 N N N 8.508 -1.421 22.463 ? ? ? C44 SWI 56 SWI C45 C45 C 0 1 N N N 7.281 -1.198 21.804 ? ? ? C45 SWI 57 SWI C46 C46 C 0 1 N N R 6.439 -0.567 22.920 ? ? ? C46 SWI 58 SWI O12 O12 O 0 1 N N N 5.517 0.394 22.319 ? ? ? O12 SWI 59 SWI C47 C47 C 0 1 N N N 5.767 -1.484 23.888 ? ? ? C47 SWI 60 SWI C48 C48 C 0 1 N N R 4.323 -1.304 24.322 ? ? ? C48 SWI 61 SWI O13 O13 O 0 1 N N N 3.420 -2.207 23.509 ? ? ? O13 SWI 62 SWI C52 C52 C 0 1 N N S 3.493 -3.615 23.975 ? ? ? C52 SWI 63 SWI C51 C51 C 0 1 N N N 2.771 -3.503 25.282 ? ? ? C51 SWI 64 SWI C50 C50 C 0 1 N N N 3.234 -2.420 26.117 ? ? ? C50 SWI 65 SWI C49 C49 C 0 1 N N N 4.260 -1.679 25.794 ? ? ? C49 SWI 66 SWI C53 C53 C 0 1 N N N 2.622 -4.327 22.966 ? ? ? C53 SWI 67 SWI C54 C54 C 0 1 N N S 3.411 -4.625 21.674 ? ? ? C54 SWI 68 SWI O14 O14 O 0 1 N N N 2.583 -5.030 20.610 ? ? ? O14 SWI 69 SWI C77 C77 C 0 1 N N N 2.031 -3.807 19.912 ? ? ? C77 SWI 70 SWI C55 C55 C 0 1 N N S 4.472 -5.746 21.880 ? ? ? C55 SWI 71 SWI C73 C73 C 0 1 N N N 3.819 -7.103 21.836 ? ? ? C73 SWI 72 SWI C56 C56 C 0 1 N N S 5.570 -5.611 20.736 ? ? ? C56 SWI 73 SWI O15 O15 O 0 1 N N N 6.076 -4.231 20.759 ? ? ? O15 SWI 74 SWI C57 C57 C 0 1 N N N 6.623 -6.539 20.893 ? ? ? C57 SWI 75 SWI C58 C58 C 0 1 N N R 7.757 -6.360 19.968 ? ? ? C58 SWI 76 SWI O16 O16 O 0 1 N N N 8.640 -7.504 20.244 ? ? ? O16 SWI 77 SWI C59 C59 C 0 1 N N S 7.524 -6.247 18.523 ? ? ? C59 SWI 78 SWI C74 C74 C 0 1 N N N 6.852 -7.513 17.927 ? ? ? C74 SWI 79 SWI C60 C60 C 0 1 N N S 8.869 -5.909 17.769 ? ? ? C60 SWI 80 SWI O17 O17 O 0 1 N N N 9.490 -4.696 18.332 ? ? ? O17 SWI 81 SWI C61 C61 C 0 1 N N S 8.712 -5.871 16.266 ? ? ? C61 SWI 82 SWI C75 C75 C 0 1 N N N 7.843 -4.681 15.789 ? ? ? C75 SWI 83 SWI C62 C62 C 0 1 N N S 10.072 -6.041 15.497 ? ? ? C62 SWI 84 SWI O18 O18 O 0 1 N N N 10.999 -6.823 16.146 ? ? ? O18 SWI 85 SWI C63 C63 C 0 1 N N R 10.272 -6.320 14.108 ? ? ? C63 SWI 86 SWI C76 C76 C 0 1 N N N 11.096 -5.203 13.401 ? ? ? C76 SWI 87 SWI C64 C64 C 0 1 N N N 9.028 -6.726 13.290 ? ? ? C64 SWI 88 SWI C65 C65 C 0 1 N N N 9.340 -7.105 11.859 ? ? ? C65 SWI 89 SWI C66 C66 C 0 1 N N S 8.757 -8.466 11.379 ? ? ? C66 SWI 90 SWI O19 O19 O 0 1 N N N 9.485 -9.593 11.869 ? ? ? O19 SWI 91 SWI C70 C70 C 0 1 N N S 10.792 -9.773 11.377 ? ? ? C70 SWI 92 SWI C71 C71 C 0 1 N N N 11.290 -11.112 12.021 ? ? ? C71 SWI 93 SWI C69 C69 C 0 1 N N N 10.775 -9.837 9.812 ? ? ? C69 SWI 94 SWI C68 C68 C 0 1 N N R 10.083 -8.700 9.301 ? ? ? C68 SWI 95 SWI C67 C67 C 0 1 N N N 8.732 -8.510 9.862 ? ? ? C67 SWI 96 SWI O20 O20 O 0 1 N N N 9.929 -8.768 7.805 ? ? ? O20 SWI 97 SWI C78 C78 C 0 1 N N N 10.196 -7.639 6.921 ? ? ? C78 SWI 98 SWI H21 H21 H 0 1 N N N 12.143 -8.465 22.071 ? ? ? H21 SWI 99 SWI H22 H22 H 0 1 N N N 11.368 -7.351 24.538 ? ? ? H22 SWI 100 SWI H23 H23 H 0 1 N N N 13.311 -9.737 24.678 ? ? ? H23 SWI 101 SWI H24 H24 H 0 1 N N N 12.711 -9.242 26.993 ? ? ? H24 SWI 102 SWI H251 1H25 H 0 0 N N N 11.223 -11.407 25.478 ? ? ? H251 SWI 103 SWI H252 2H25 H 0 0 N N N 12.906 -11.268 25.156 ? ? ? H252 SWI 104 SWI H261 1H26 H 0 0 N N N 13.110 -11.283 27.758 ? ? ? H261 SWI 105 SWI H262 2H26 H 0 0 N N N 11.533 -11.923 27.699 ? ? ? H262 SWI 106 SWI H27 H27 H 0 1 N N N 13.921 -12.816 26.204 ? ? ? H27 SWI 107 SWI H31 H31 H 0 1 N N N 10.422 -13.428 26.484 ? ? ? H31 SWI 108 SWI H321 1H32 H 0 0 N N N 9.239 -15.410 25.394 ? ? ? H321 SWI 109 SWI H322 2H32 H 0 0 N N N 10.189 -14.401 24.193 ? ? ? H322 SWI 110 SWI H323 3H32 H 0 0 N N N 10.859 -15.889 24.682 ? ? ? H323 SWI 111 SWI H301 1H30 H 0 0 N N N 10.127 -15.657 27.743 ? ? ? H301 SWI 112 SWI H302 2H30 H 0 0 N N N 11.599 -16.237 27.159 ? ? ? H302 SWI 113 SWI H29 H29 H 0 1 N N N 11.317 -13.663 28.958 ? ? ? H29 SWI 114 SWI H391 1H39 H 0 0 N N N 13.222 -16.795 30.976 ? ? ? H391 SWI 115 SWI H392 2H39 H 0 0 N N N 13.508 -16.700 29.195 ? ? ? H392 SWI 116 SWI H393 3H39 H 0 0 N N N 13.966 -15.354 30.182 ? ? ? H393 SWI 117 SWI H281 1H28 H 0 0 N N N 13.936 -14.855 27.721 ? ? ? H281 SWI 118 SWI H282 2H28 H 0 0 N N N 13.845 -13.492 28.720 ? ? ? H282 SWI 119 SWI H371 1H37 H 0 0 N N N 10.203 -9.836 27.418 ? ? ? H371 SWI 120 SWI H372 2H37 H 0 0 N N N 10.650 -8.185 26.833 ? ? ? H372 SWI 121 SWI H373 3H37 H 0 0 N N N 10.018 -9.322 25.695 ? ? ? H373 SWI 122 SWI HO8 HO8 H 0 1 N N N 14.528 -8.371 25.676 ? ? ? HO8 SWI 123 SWI H361 1H36 H 0 0 N N N 10.103 -9.532 24.808 ? ? ? H361 SWI 124 SWI H362 2H36 H 0 0 N N N 9.816 -8.535 23.315 ? ? ? H362 SWI 125 SWI H363 3H36 H 0 0 N N N 10.804 -9.937 23.181 ? ? ? H363 SWI 126 SWI H20 H20 H 0 1 N N N 14.602 -7.010 22.808 ? ? ? H20 SWI 127 SWI H351 1H35 H 0 0 N N N 15.628 -8.732 21.305 ? ? ? H351 SWI 128 SWI H352 2H35 H 0 0 N N N 14.706 -9.456 22.709 ? ? ? H352 SWI 129 SWI H353 3H35 H 0 0 N N N 13.971 -9.494 21.167 ? ? ? H353 SWI 130 SWI H19 H19 H 0 1 N N N 13.359 -5.666 21.073 ? ? ? H19 SWI 131 SWI HO6 HO6 H 0 1 N N N 12.600 -6.968 19.197 ? ? ? HO6 SWI 132 SWI H181 1H18 H 0 0 N N N 15.262 -7.349 19.466 ? ? ? H181 SWI 133 SWI H182 2H18 H 0 0 N N N 14.571 -5.861 18.992 ? ? ? H182 SWI 134 SWI H17 H17 H 0 1 N N N 16.544 -6.355 21.318 ? ? ? H17 SWI 135 SWI HO5 HO5 H 0 1 N N N 16.174 -4.129 21.794 ? ? ? HO5 SWI 136 SWI H16 H16 H 0 1 N N N 16.603 -4.403 18.933 ? ? ? H16 SWI 137 SWI H341 1H34 H 0 0 N N N 18.431 -5.906 18.079 ? ? ? H341 SWI 138 SWI H342 2H34 H 0 0 N N N 18.072 -7.111 19.432 ? ? ? H342 SWI 139 SWI H343 3H34 H 0 0 N N N 16.867 -6.870 18.273 ? ? ? H343 SWI 140 SWI H15 H15 H 0 1 N N N 17.682 -3.636 21.155 ? ? ? H15 SWI 141 SWI H381 1H38 H 0 0 N N N 20.271 -5.617 22.719 ? ? ? H381 SWI 142 SWI H382 2H38 H 0 0 N N N 20.296 -3.968 21.909 ? ? ? H382 SWI 143 SWI H383 3H38 H 0 0 N N N 18.985 -4.323 22.932 ? ? ? H383 SWI 144 SWI H141 1H14 H 0 0 N N N 19.914 -3.234 19.981 ? ? ? H141 SWI 145 SWI H142 2H14 H 0 0 N N N 19.167 -3.909 18.582 ? ? ? H142 SWI 146 SWI H13 H13 H 0 1 N N N 17.427 -2.252 18.559 ? ? ? H13 SWI 147 SWI H121 1H12 H 0 0 N N N 20.196 -0.832 19.170 ? ? ? H121 SWI 148 SWI H122 2H12 H 0 0 N N N 19.926 -1.555 17.724 ? ? ? H122 SWI 149 SWI H11 H11 H 0 1 N N N 18.362 0.498 17.186 ? ? ? H11 SWI 150 SWI H10 H10 H 0 1 N N N 17.053 1.285 18.483 ? ? ? H10 SWI 151 SWI H9 H9 H 0 1 N N N 17.798 0.575 21.253 ? ? ? H9 SWI 152 SWI H81 1H8 H 0 1 N N N 15.378 0.760 20.384 ? ? ? H81 SWI 153 SWI H82 2H8 H 0 1 N N N 15.487 -0.769 19.653 ? ? ? H82 SWI 154 SWI H7 H7 H 0 1 N N N 15.908 -1.863 21.626 ? ? ? H7 SWI 155 SWI HO2 HO2 H 0 1 N N N 15.673 -0.359 23.734 ? ? ? HO2 SWI 156 SWI H61A 1H6 H 0 0 N N N 14.028 -1.278 23.240 ? ? ? H61A SWI 157 SWI H62A 2H6 H 0 0 N N N 13.569 -0.045 22.121 ? ? ? H62A SWI 158 SWI H5 H5 H 0 1 N N N 13.391 -3.129 21.473 ? ? ? H5 SWI 159 SWI H331 1H33 H 0 0 N N N 10.763 -0.127 19.689 ? ? ? H331 SWI 160 SWI H332 2H33 H 0 0 N N N 11.334 0.024 21.390 ? ? ? H332 SWI 161 SWI H333 3H33 H 0 0 N N N 12.457 0.323 20.104 ? ? ? H333 SWI 162 SWI H3 H3 H 0 1 N N N 10.289 -2.576 19.621 ? ? ? H3 SWI 163 SWI H2 H2 H 0 1 N N N 12.843 -3.871 19.494 ? ? ? H2 SWI 164 SWI H41 H41 H 0 1 N N N 11.398 -3.806 23.332 ? ? ? H41 SWI 165 SWI H42 H42 H 0 1 N N N 8.448 -4.475 22.672 ? ? ? H42 SWI 166 SWI H721 1H72 H 0 0 N N N 10.351 -0.665 23.884 ? ? ? H721 SWI 167 SWI H722 2H72 H 0 0 N N N 10.515 -2.256 24.805 ? ? ? H722 SWI 168 SWI H723 3H72 H 0 0 N N N 11.399 -2.096 23.372 ? ? ? H723 SWI 169 SWI H44 H44 H 0 1 N N N 9.151 -0.538 22.615 ? ? ? H44 SWI 170 SWI H451 1H45 H 0 0 N N N 7.348 -0.600 20.865 ? ? ? H451 SWI 171 SWI H452 2H45 H 0 0 N N N 6.831 -2.097 21.321 ? ? ? H452 SWI 172 SWI H46 H46 H 0 1 N N N 7.169 -0.061 23.593 ? ? ? H46 SWI 173 SWI HO12 2HO1 H 0 0 N N N 4.995 0.784 23.010 ? ? ? HO12 SWI 174 SWI H471 1H47 H 0 0 N N N 5.872 -2.522 23.494 ? ? ? H471 SWI 175 SWI H472 2H47 H 0 0 N N N 6.392 -1.515 24.810 ? ? ? H472 SWI 176 SWI H48 H48 H 0 1 N N N 3.981 -0.254 24.163 ? ? ? H48 SWI 177 SWI H52 H52 H 0 1 N N N 4.487 -4.110 24.072 ? ? ? H52 SWI 178 SWI H511 1H51 H 0 0 N N N 1.671 -3.427 25.116 ? ? ? H511 SWI 179 SWI H512 2H51 H 0 0 N N N 2.811 -4.469 25.836 ? ? ? H512 SWI 180 SWI H50 H50 H 0 1 N N N 2.767 -2.136 27.075 ? ? ? H50 SWI 181 SWI H49 H49 H 0 1 N N N 4.948 -1.417 26.615 ? ? ? H49 SWI 182 SWI H531 1H53 H 0 0 N N N 2.166 -5.250 23.393 ? ? ? H531 SWI 183 SWI H532 2H53 H 0 0 N N N 1.685 -3.759 22.755 ? ? ? H532 SWI 184 SWI H54 H54 H 0 1 N N N 3.906 -3.659 21.420 ? ? ? H54 SWI 185 SWI H771 1H77 H 0 0 N N N 1.375 -4.127 19.069 ? ? ? H771 SWI 186 SWI H772 2H77 H 0 0 N N N 1.507 -3.118 20.616 ? ? ? H772 SWI 187 SWI H773 3H77 H 0 0 N N N 2.836 -3.111 19.579 ? ? ? H773 SWI 188 SWI H55 H55 H 0 1 N N N 4.954 -5.637 22.879 ? ? ? H55 SWI 189 SWI H731 1H73 H 0 0 N N N 4.578 -7.905 21.983 ? ? ? H731 SWI 190 SWI H732 2H73 H 0 0 N N N 2.981 -7.184 22.567 ? ? ? H732 SWI 191 SWI H733 3H73 H 0 0 N N N 3.234 -7.252 20.898 ? ? ? H733 SWI 192 SWI H56 H56 H 0 1 N N N 5.103 -5.840 19.749 ? ? ? H56 SWI 193 SWI HO15 5HO1 H 0 0 N N N 6.731 -4.150 20.076 ? ? ? HO15 SWI 194 SWI H571 1H57 H 0 0 N N N 6.983 -6.536 21.948 ? ? ? H571 SWI 195 SWI H572 2H57 H 0 0 N N N 6.231 -7.580 20.823 ? ? ? H572 SWI 196 SWI H58 H58 H 0 1 N N N 8.162 -5.342 20.177 ? ? ? H58 SWI 197 SWI HO16 6HO1 H 0 0 N N N 9.370 -7.388 19.648 ? ? ? HO16 SWI 198 SWI H59 H59 H 0 1 N N N 6.807 -5.406 18.370 ? ? ? H59 SWI 199 SWI H741 1H74 H 0 0 N N N 6.675 -7.427 16.829 ? ? ? H741 SWI 200 SWI H742 2H74 H 0 0 N N N 7.439 -8.429 18.167 ? ? ? H742 SWI 201 SWI H743 3H74 H 0 0 N N N 5.907 -7.757 18.467 ? ? ? H743 SWI 202 SWI H60 H60 H 0 1 N N N 9.578 -6.750 17.947 ? ? ? H60 SWI 203 SWI H61 H61 H 0 1 N N N 8.128 -6.778 15.984 ? ? ? H61 SWI 204 SWI H751 1H75 H 0 0 N N N 7.727 -4.653 14.680 ? ? ? H751 SWI 205 SWI H752 2H75 H 0 0 N N N 6.849 -4.681 16.295 ? ? ? H752 SWI 206 SWI H753 3H75 H 0 0 N N N 8.241 -3.713 16.175 ? ? ? H753 SWI 207 SWI H62 H62 H 0 1 N N N 10.159 -4.929 15.513 ? ? ? H62 SWI 208 SWI HO18 8HO1 H 0 0 N N N 11.821 -6.925 15.681 ? ? ? HO18 SWI 209 SWI H63 H63 H 0 1 N N N 10.874 -7.258 14.127 ? ? ? H63 SWI 210 SWI H761 1H76 H 0 0 N N N 11.251 -5.420 12.318 ? ? ? H761 SWI 211 SWI H762 2H76 H 0 0 N N N 10.629 -4.201 13.549 ? ? ? H762 SWI 212 SWI H763 3H76 H 0 0 N N N 12.065 -5.024 13.921 ? ? ? H763 SWI 213 SWI H641 1H64 H 0 0 N N N 8.470 -7.544 13.801 ? ? ? H641 SWI 214 SWI H642 2H64 H 0 0 N N N 8.254 -5.923 13.325 ? ? ? H642 SWI 215 SWI H651 1H65 H 0 0 N N N 9.017 -6.289 11.170 ? ? ? H651 SWI 216 SWI H652 2H65 H 0 0 N N N 10.442 -7.082 11.691 ? ? ? H652 SWI 217 SWI H66 H66 H 0 1 N N N 7.724 -8.533 11.793 ? ? ? H66 SWI 218 SWI H70 H70 H 0 1 N N N 11.473 -8.930 11.639 ? ? ? H70 SWI 219 SWI H711 1H71 H 0 0 N N N 12.325 -11.254 11.631 ? ? ? H711 SWI 220 SWI H712 2H71 H 0 0 N N N 11.220 -11.130 13.133 ? ? ? H712 SWI 221 SWI H713 3H71 H 0 0 N N N 10.615 -11.979 11.835 ? ? ? H713 SWI 222 SWI H691 1H69 H 0 0 N N N 11.798 -9.936 9.382 ? ? ? H691 SWI 223 SWI H692 2H69 H 0 0 N N N 10.350 -10.795 9.433 ? ? ? H692 SWI 224 SWI H68 H68 H 0 1 N N N 10.724 -7.841 9.607 ? ? ? H68 SWI 225 SWI H671 1H67 H 0 0 N N N 8.023 -9.286 9.488 ? ? ? H671 SWI 226 SWI H672 2H67 H 0 0 N N N 8.238 -7.605 9.436 ? ? ? H672 SWI 227 SWI H781 1H78 H 0 0 N N N 10.081 -7.689 5.813 ? ? ? H781 SWI 228 SWI H782 2H78 H 0 0 N N N 9.577 -6.783 7.279 ? ? ? H782 SWI 229 SWI H783 3H78 H 0 0 N N N 11.233 -7.290 7.132 ? ? ? H783 SWI 230 # # 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 SWI O11 C40 DOUB N N 1 SWI C40 O7 SING N N 2 SWI C40 C41 SING N N 3 SWI O7 C21 SING N N 4 SWI C21 C22 SING N N 5 SWI C21 C20 SING N N 6 SWI C21 H21 SING N N 7 SWI C22 C23 SING N N 8 SWI C22 C36 SING N N 9 SWI C22 H22 SING N N 10 SWI C23 C24 SING N N 11 SWI C23 O8 SING N N 12 SWI C23 H23 SING N N 13 SWI C24 C25 SING N N 14 SWI C24 C37 SING N N 15 SWI C24 H24 SING N N 16 SWI C25 C26 SING N N 17 SWI C25 H251 SING N N 18 SWI C25 H252 SING N N 19 SWI C26 C27 SING N N 20 SWI C26 H261 SING N N 21 SWI C26 H262 SING N N 22 SWI C27 O9 SING N N 23 SWI C27 C28 SING N N 24 SWI C27 H27 SING N N 25 SWI O9 C31 SING N N 26 SWI C31 C32 SING N N 27 SWI C31 C30 SING N N 28 SWI C31 H31 SING N N 29 SWI C32 H321 SING N N 30 SWI C32 H322 SING N N 31 SWI C32 H323 SING N N 32 SWI C30 C29 SING N N 33 SWI C30 H301 SING N N 34 SWI C30 H302 SING N N 35 SWI C29 O10 SING N N 36 SWI C29 C28 SING N N 37 SWI C29 H29 SING N N 38 SWI O10 C39 SING N N 39 SWI C39 H391 SING N N 40 SWI C39 H392 SING N N 41 SWI C39 H393 SING N N 42 SWI C28 H281 SING N N 43 SWI C28 H282 SING N N 44 SWI C37 H371 SING N N 45 SWI C37 H372 SING N N 46 SWI C37 H373 SING N N 47 SWI O8 HO8 SING N N 48 SWI C36 H361 SING N N 49 SWI C36 H362 SING N N 50 SWI C36 H363 SING N N 51 SWI C20 C35 SING N N 52 SWI C20 C19 SING N N 53 SWI C20 H20 SING N N 54 SWI C35 H351 SING N N 55 SWI C35 H352 SING N N 56 SWI C35 H353 SING N N 57 SWI C19 O6 SING N N 58 SWI C19 C18 SING N N 59 SWI C19 H19 SING N N 60 SWI O6 HO6 SING N N 61 SWI C18 C17 SING N N 62 SWI C18 H181 SING N N 63 SWI C18 H182 SING N N 64 SWI C17 O5 SING N N 65 SWI C17 C16 SING N N 66 SWI C17 H17 SING N N 67 SWI O5 HO5 SING N N 68 SWI C16 C34 SING N N 69 SWI C16 C15 SING N N 70 SWI C16 H16 SING N N 71 SWI C34 H341 SING N N 72 SWI C34 H342 SING N N 73 SWI C34 H343 SING N N 74 SWI C15 O4 SING N N 75 SWI C15 C14 SING N N 76 SWI C15 H15 SING N N 77 SWI O4 C38 SING N N 78 SWI C38 H381 SING N N 79 SWI C38 H382 SING N N 80 SWI C38 H383 SING N N 81 SWI C14 C13 SING N N 82 SWI C14 H141 SING N N 83 SWI C14 H142 SING N N 84 SWI C13 C12 SING N N 85 SWI C13 O3 SING N N 86 SWI C13 H13 SING N N 87 SWI C12 C11 SING N N 88 SWI C12 H121 SING N N 89 SWI C12 H122 SING N N 90 SWI C11 C10 DOUB N N 91 SWI C11 H11 SING N N 92 SWI C10 C9 SING N N 93 SWI C10 H10 SING N N 94 SWI O3 C9 SING N N 95 SWI C9 C8 SING N N 96 SWI C9 H9 SING N N 97 SWI C8 C7 SING N N 98 SWI C8 H81 SING N N 99 SWI C8 H82 SING N N 100 SWI C7 O2 SING N N 101 SWI C7 C6 SING N N 102 SWI C7 H7 SING N N 103 SWI O2 HO2 SING N N 104 SWI C6 C5 SING N N 105 SWI C6 H61A SING N N 106 SWI C6 H62A SING N N 107 SWI C5 C4 DOUB N E 108 SWI C5 H5 SING N N 109 SWI C4 C33 SING N N 110 SWI C4 C3 SING N N 111 SWI C33 H331 SING N N 112 SWI C33 H332 SING N N 113 SWI C33 H333 SING N N 114 SWI C3 C2 DOUB N E 115 SWI C3 H3 SING N N 116 SWI C2 C1 SING N N 117 SWI C2 H2 SING N N 118 SWI C1 O1 DOUB N N 119 SWI C1 O17 SING N N 120 SWI C41 C42 DOUB N E 121 SWI C41 H41 SING N N 122 SWI C42 C43 SING N N 123 SWI C42 H42 SING N N 124 SWI C43 C72 SING N N 125 SWI C43 C44 DOUB N Z 126 SWI C72 H721 SING N N 127 SWI C72 H722 SING N N 128 SWI C72 H723 SING N N 129 SWI C44 C45 SING N N 130 SWI C44 H44 SING N N 131 SWI C45 C46 SING N N 132 SWI C45 H451 SING N N 133 SWI C45 H452 SING N N 134 SWI C46 O12 SING N N 135 SWI C46 C47 SING N N 136 SWI C46 H46 SING N N 137 SWI O12 HO12 SING N N 138 SWI C47 C48 SING N N 139 SWI C47 H471 SING N N 140 SWI C47 H472 SING N N 141 SWI C48 O13 SING N N 142 SWI C48 C49 SING N N 143 SWI C48 H48 SING N N 144 SWI O13 C52 SING N N 145 SWI C52 C51 SING N N 146 SWI C52 C53 SING N N 147 SWI C52 H52 SING N N 148 SWI C51 C50 SING N N 149 SWI C51 H511 SING N N 150 SWI C51 H512 SING N N 151 SWI C50 C49 DOUB N N 152 SWI C50 H50 SING N N 153 SWI C49 H49 SING N N 154 SWI C53 C54 SING N N 155 SWI C53 H531 SING N N 156 SWI C53 H532 SING N N 157 SWI C54 O14 SING N N 158 SWI C54 C55 SING N N 159 SWI C54 H54 SING N N 160 SWI O14 C77 SING N N 161 SWI C77 H771 SING N N 162 SWI C77 H772 SING N N 163 SWI C77 H773 SING N N 164 SWI C55 C73 SING N N 165 SWI C55 C56 SING N N 166 SWI C55 H55 SING N N 167 SWI C73 H731 SING N N 168 SWI C73 H732 SING N N 169 SWI C73 H733 SING N N 170 SWI C56 O15 SING N N 171 SWI C56 C57 SING N N 172 SWI C56 H56 SING N N 173 SWI O15 HO15 SING N N 174 SWI C57 C58 SING N N 175 SWI C57 H571 SING N N 176 SWI C57 H572 SING N N 177 SWI C58 O16 SING N N 178 SWI C58 C59 SING N N 179 SWI C58 H58 SING N N 180 SWI O16 HO16 SING N N 181 SWI C59 C74 SING N N 182 SWI C59 C60 SING N N 183 SWI C59 H59 SING N N 184 SWI C74 H741 SING N N 185 SWI C74 H742 SING N N 186 SWI C74 H743 SING N N 187 SWI C60 O17 SING N N 188 SWI C60 C61 SING N N 189 SWI C60 H60 SING N N 190 SWI C61 C75 SING N N 191 SWI C61 C62 SING N N 192 SWI C61 H61 SING N N 193 SWI C75 H751 SING N N 194 SWI C75 H752 SING N N 195 SWI C75 H753 SING N N 196 SWI C62 O18 SING N N 197 SWI C62 C63 SING N N 198 SWI C62 H62 SING N N 199 SWI O18 HO18 SING N N 200 SWI C63 C76 SING N N 201 SWI C63 C64 SING N N 202 SWI C63 H63 SING N N 203 SWI C76 H761 SING N N 204 SWI C76 H762 SING N N 205 SWI C76 H763 SING N N 206 SWI C64 C65 SING N N 207 SWI C64 H641 SING N N 208 SWI C64 H642 SING N N 209 SWI C65 C66 SING N N 210 SWI C65 H651 SING N N 211 SWI C65 H652 SING N N 212 SWI C66 O19 SING N N 213 SWI C66 C67 SING N N 214 SWI C66 H66 SING N N 215 SWI O19 C70 SING N N 216 SWI C70 C71 SING N N 217 SWI C70 C69 SING N N 218 SWI C70 H70 SING N N 219 SWI C71 H711 SING N N 220 SWI C71 H712 SING N N 221 SWI C71 H713 SING N N 222 SWI C69 C68 SING N N 223 SWI C69 H691 SING N N 224 SWI C69 H692 SING N N 225 SWI C68 C67 SING N N 226 SWI C68 O20 SING N N 227 SWI C68 H68 SING N N 228 SWI C67 H671 SING N N 229 SWI C67 H672 SING N N 230 SWI O20 C78 SING N N 231 SWI C78 H781 SING N N 232 SWI C78 H782 SING N N 233 SWI C78 H783 SING N N 234 # # 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 SWI SMILES ACDLabs 10.04 "O=C4OC(C(C)C(O)C(C)CCC1OC(C)CC(OC)C1)C(C)C(O)CC(O)C(C)C(OC)CC2OC(C=CC2)CC(O)CC=C(C=CC(=O)OC(C(C)C(O)CC(O)C(C)C(OC)CC3OC(C=CC3)CC(O)CC=C(C=C4)C)C(C)C(O)C(CCC5OC(CC(OC)C5)C)C)C" SWI SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)\C=C\C(=C/C[C@@H](O)C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C=C/C(=C/C[C@H](O)C[C@H]4O[C@@H](CC=C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)C)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H]5C[C@@H](C[C@H](C)O5)OC)C)C1" SWI SMILES CACTVS 3.341 "CO[CH]1C[CH](C)O[CH](CC[CH](C)[CH](O)[CH](C)[CH]2OC(=O)C=CC(=CC[CH](O)C[CH]3O[CH](CC=C3)C[CH](OC)[CH](C)[CH](O)C[CH](O)[CH](C)[CH](OC(=O)C=CC(=CC[CH](O)C[CH]4O[CH](CC=C4)C[CH](OC)[CH](C)[CH](O)C[CH](O)[CH]2C)C)[CH](C)[CH](O)[CH](C)CC[CH]5C[CH](C[CH](C)O5)OC)C)C1" SWI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@@H]2[C@H]([C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](C\C=C(\C=C\C(=O)O[C@@H]([C@H]([C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]4CC=C[C@H](O4)C[C@@H](CC=C(\C=C\C(=O)O2)C)O)OC)C)O)O)C)[C@@H](C)[C@H]([C@H](C)CC[C@H]5C[C@@H](C[C@@H](O5)C)OC)O)/C)O)OC)C)O)O)C)O)OC" SWI SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC" SWI InChI InChI 1.03 "InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23-,46-24+/t47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1" SWI InChIKey InChI 1.03 RJVBVECTCMRNFG-ITCKPGCBSA-N # _pdbx_chem_comp_identifier.comp_id SWI _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 "(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25R,27Z,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11-{(1S,2S,3R)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-33-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1~19,23~]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SWI "Create component" 2005-03-23 RCSB SWI "Modify descriptor" 2011-06-04 RCSB ##