data_XT1 # _chem_comp.id XT1 _chem_comp.name "(2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H70 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DINOPHYSISTOXIN-1 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 819.029 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XT1 _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 3K7V _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 XT1 C1 C1 C 0 1 N N N 35.408 -44.543 -39.544 4.053 4.276 -1.451 C1 XT1 1 XT1 O1 O1 O 0 1 N N N 36.192 -45.174 -38.802 3.890 4.475 -2.768 O1 XT1 2 XT1 C2 C2 C 0 1 N N R 34.519 -43.479 -38.895 4.687 3.003 -0.953 C2 XT1 3 XT1 O2 O2 O 0 1 N N N 35.281 -44.706 -40.778 3.696 5.121 -0.664 O2 XT1 4 XT1 C3 C3 C 0 1 N N N 33.102 -44.038 -38.746 4.219 2.724 0.476 C3 XT1 5 XT1 O3 O3 O 0 1 N N N 35.038 -43.150 -37.603 4.304 1.918 -1.801 O3 XT1 6 XT1 C4 C4 C 0 1 N N S 33.105 -45.343 -37.943 4.769 1.374 0.939 C4 XT1 7 XT1 O4 O4 O 0 1 N N N 33.716 -45.126 -36.661 6.192 1.453 1.051 O4 XT1 8 XT1 C5 C5 C 0 1 N N N 31.642 -45.766 -37.800 4.170 1.019 2.303 C5 XT1 9 XT1 O5 O5 O 0 1 N N N 32.154 -47.799 -34.702 6.875 -1.418 3.223 O5 XT1 10 XT1 C6 C6 C 0 1 N N N 31.530 -46.976 -36.874 4.773 -0.303 2.788 C6 XT1 11 XT1 O6 O6 O 0 1 N N N 34.355 -47.366 -36.201 6.481 -0.798 0.514 O6 XT1 12 XT1 C7 C7 C 0 1 N N R 32.174 -46.636 -35.531 6.298 -0.168 2.839 C7 XT1 13 XT1 O7 O7 O 0 1 N N N 32.869 -49.339 -39.793 2.109 -2.435 -0.469 O7 XT1 14 XT1 C8 C8 C 0 1 N N R 33.633 -46.218 -35.734 6.813 0.229 1.452 C8 XT1 15 XT1 O8 O8 O 0 1 N N N 32.877 -48.819 -42.085 -0.109 -2.059 -1.153 O8 XT1 16 XT1 C9 C9 C 0 1 N N N 34.109 -45.744 -34.520 8.304 0.415 1.504 C9 XT1 17 XT1 O9 O9 O 0 1 N N N 30.013 -46.560 -41.447 -1.289 -0.834 2.093 O9 XT1 18 XT1 C10 C10 C 0 1 N N N 35.366 -46.086 -34.028 9.104 -0.049 0.591 C10 XT1 19 XT1 O10 O10 O 0 1 N N N 33.922 -46.343 -42.986 -0.866 0.703 -1.724 O10 XT1 20 XT1 C11 C11 C 0 1 N N N 36.269 -47.026 -34.825 8.611 -0.823 -0.600 C11 XT1 21 XT1 O11 O11 O 0 1 N N N 28.091 -45.785 -43.268 -4.065 -1.174 2.802 O11 XT1 22 XT1 C12 C12 C 0 1 N N S 35.774 -47.153 -36.267 7.103 -0.611 -0.763 C12 XT1 23 XT1 O12 O12 O 0 1 N N N 28.231 -43.143 -47.754 -8.309 -0.104 0.117 O12 XT1 24 XT1 C13 C13 C 0 1 N N R 36.521 -48.347 -36.869 6.545 -1.626 -1.762 C13 XT1 25 XT1 O13 O13 O 0 1 N N N 29.831 -42.179 -49.177 -9.057 1.416 -1.488 O13 XT1 26 XT1 C14 C14 C 0 1 N N N 36.095 -48.651 -38.308 5.057 -1.430 -1.899 C14 XT1 27 XT1 C15 C15 C 0 1 N N N 34.757 -48.893 -38.593 4.238 -2.408 -1.601 C15 XT1 28 XT1 C16 C16 C 0 1 N N R 34.291 -49.168 -39.875 2.750 -2.212 -1.737 C16 XT1 29 XT1 C17 C17 C 0 1 N N N 34.757 -50.497 -40.477 2.174 -3.241 -2.730 C17 XT1 30 XT1 C18 C18 C 0 1 N N N 33.520 -51.002 -41.231 1.121 -4.020 -1.903 C18 XT1 31 XT1 C19 C19 C 0 1 N N R 32.566 -49.813 -41.105 0.834 -3.040 -0.743 C19 XT1 32 XT1 C20 C20 C 0 1 N N N 31.081 -50.171 -41.163 0.335 -3.808 0.475 C20 XT1 33 XT1 C21 C21 C 0 1 N N N 30.281 -48.897 -40.885 0.004 -2.818 1.598 C21 XT1 34 XT1 C22 C22 C 0 1 N N R 30.667 -47.775 -41.854 -1.007 -1.794 1.074 C22 XT1 35 XT1 C23 C23 C 0 1 N N S 32.176 -47.590 -41.842 -0.419 -1.088 -0.151 C23 XT1 36 XT1 C24 C24 C 0 1 N N R 32.515 -46.593 -42.952 -1.457 -0.101 -0.701 C24 XT1 37 XT1 C25 C25 C 0 1 N N N 31.749 -45.307 -42.645 -1.913 0.779 0.444 C25 XT1 38 XT1 C26 C26 C 0 1 N N S 30.268 -45.419 -42.289 -2.311 0.105 1.740 C26 XT1 39 XT1 C27 C27 C 0 1 N N S 29.456 -45.509 -43.584 -3.641 -0.628 1.551 C27 XT1 40 XT1 C28 C28 C 0 1 N N N 29.579 -44.213 -44.391 -4.696 0.355 1.040 C28 XT1 41 XT1 C29 C29 C 0 1 N N S 28.726 -44.247 -45.663 -5.990 -0.401 0.733 C29 XT1 42 XT1 C30 C30 C 0 1 N N S 29.065 -43.074 -46.587 -7.083 0.595 0.341 C30 XT1 43 XT1 C31 C31 C 0 1 N N R 28.829 -41.747 -45.864 -7.275 1.612 1.469 C31 XT1 44 XT1 C32 C32 C 0 1 N N N 29.146 -40.586 -46.808 -8.410 2.570 1.094 C32 XT1 45 XT1 C33 C33 C 0 1 N N N 28.272 -40.720 -48.054 -9.680 1.757 0.822 C33 XT1 46 XT1 C34 C34 C 0 1 N N R 28.487 -42.093 -48.694 -9.396 0.734 -0.280 C34 XT1 47 XT1 C35 C35 C 0 1 N N R 27.512 -42.248 -49.863 -10.643 -0.124 -0.510 C35 XT1 48 XT1 C36 C36 C 0 1 N N N 27.727 -43.600 -50.546 -10.375 -1.104 -1.657 C36 XT1 49 XT1 C37 C37 C 0 1 N N N 29.194 -43.721 -50.960 -9.973 -0.314 -2.906 C37 XT1 50 XT1 C38 C38 C 0 1 N N N 30.095 -43.471 -49.748 -8.751 0.549 -2.582 C38 XT1 51 XT1 C39 C39 C 0 1 N N N 27.381 -41.656 -45.376 -7.632 0.878 2.763 C39 XT1 52 XT1 C40 C40 C 0 1 N N N 28.887 -45.572 -46.414 -5.750 -1.375 -0.423 C40 XT1 53 XT1 C41 C41 C 0 1 N N N 32.384 -44.068 -42.694 -1.962 2.082 0.317 C41 XT1 54 XT1 C42 C42 C 0 1 N N N 38.030 -48.096 -36.839 7.213 -1.422 -3.124 C42 XT1 55 XT1 C43 C43 C 0 1 N N N 35.858 -45.469 -32.718 10.584 0.200 0.731 C43 XT1 56 XT1 C44 C44 C 0 1 N N N 34.494 -42.235 -39.785 6.210 3.151 -0.971 C44 XT1 57 XT1 C45 C45 C 0 1 N N N 26.072 -42.121 -49.363 -10.969 -0.905 0.764 C45 XT1 58 XT1 HO1 HO1 H 0 1 N N N 36.682 -45.802 -39.320 3.478 5.306 -3.039 HO1 XT1 59 XT1 H3 H3 H 0 1 N N N 32.480 -43.298 -38.222 4.581 3.511 1.137 H3 XT1 60 XT1 H3A H3A H 0 1 N N N 32.689 -44.236 -39.746 3.129 2.701 0.503 H3A XT1 61 XT1 HO3 HO3 H 0 1 N N N 34.487 -42.490 -37.199 3.350 1.765 -1.838 HO3 XT1 62 XT1 H4 H4 H 0 1 N N N 33.684 -46.132 -38.445 4.504 0.605 0.214 H4 XT1 63 XT1 H5 H5 H 0 1 N N N 31.063 -44.932 -37.377 4.400 1.809 3.018 H5 XT1 64 XT1 H5A H5A H 0 1 N N N 31.243 -46.030 -38.790 3.090 0.914 2.210 H5A XT1 65 XT1 HO5 HO5 H 0 1 N N N 32.553 -47.598 -33.864 6.588 -1.734 4.091 HO5 XT1 66 XT1 H6 H6 H 0 1 N N N 30.470 -47.228 -36.722 4.394 -0.532 3.784 H6 XT1 67 XT1 H6A H6A H 0 1 N N N 32.048 -47.836 -37.325 4.500 -1.103 2.100 H6A XT1 68 XT1 H7 H7 H 0 1 N N N 31.615 -45.811 -35.065 6.572 0.598 3.564 H7 XT1 69 XT1 H9 H9 H 0 1 N N N 33.482 -45.086 -33.936 8.728 0.957 2.336 H9 XT1 70 XT1 HO10 HO10 H 0 0 N N N 34.117 -45.723 -43.679 -1.470 1.349 -2.115 HO10 XT1 71 XT1 H11 H11 H 0 1 N N N 37.293 -46.624 -34.830 9.125 -0.477 -1.497 H11 XT1 72 XT1 H11A H11A H 0 0 N N N 36.261 -48.019 -34.353 8.814 -1.884 -0.452 H11A XT1 73 XT1 HO11 HO11 H 0 0 N N N 27.585 -45.841 -44.070 -4.126 -0.524 3.515 HO11 XT1 74 XT1 H12 H12 H 0 1 N N N 35.959 -46.267 -36.892 6.912 0.401 -1.120 H12 XT1 75 XT1 H13 H13 H 0 1 N N N 36.263 -49.220 -36.251 6.747 -2.636 -1.406 H13 XT1 76 XT1 H14 H14 H 0 1 N N N 36.831 -48.677 -39.098 4.666 -0.484 -2.242 H14 XT1 77 XT1 H15 H15 H 0 1 N N N 34.045 -48.866 -37.781 4.628 -3.354 -1.257 H15 XT1 78 XT1 H16 H16 H 0 1 N N N 34.662 -48.336 -40.492 2.540 -1.201 -2.086 H16 XT1 79 XT1 H17 H17 H 0 1 N N N 35.612 -50.355 -41.154 1.701 -2.736 -3.572 H17 XT1 80 XT1 H17A H17A H 0 0 N N N 35.071 -51.206 -39.696 2.959 -3.912 -3.080 H17A XT1 81 XT1 H18 H18 H 0 1 N N N 33.745 -51.242 -42.281 0.221 -4.201 -2.490 H18 XT1 82 XT1 H18A H18A H 0 0 N N N 33.105 -51.915 -40.779 1.535 -4.956 -1.528 H18A XT1 83 XT1 H20 H20 H 0 1 N N N 30.827 -50.566 -42.158 -0.561 -4.369 0.210 H20 XT1 84 XT1 H20A H20A H 0 0 N N N 30.848 -50.935 -40.407 1.109 -4.497 0.814 H20A XT1 85 XT1 H21 H21 H 0 1 N N N 29.210 -49.117 -41.004 -0.425 -3.355 2.444 H21 XT1 86 XT1 H21A H21A H 0 0 N N N 30.487 -48.565 -39.857 0.914 -2.307 1.914 H21A XT1 87 XT1 H22 H22 H 0 1 N N N 30.351 -48.034 -42.875 -1.927 -2.305 0.791 H22 XT1 88 XT1 H23 H23 H 0 1 N N N 32.487 -47.231 -40.850 0.489 -0.555 0.134 H23 XT1 89 XT1 H24 H24 H 0 1 N N N 32.230 -46.991 -43.937 -2.307 -0.649 -1.108 H24 XT1 90 XT1 H26 H26 H 0 1 N N N 29.967 -44.526 -41.721 -2.409 0.853 2.527 H26 XT1 91 XT1 H27 H27 H 0 1 N N N 29.852 -46.326 -44.204 -3.513 -1.433 0.827 H27 XT1 92 XT1 H28 H28 H 0 1 N N N 29.242 -43.375 -43.764 -4.889 1.110 1.801 H28 XT1 93 XT1 H28A H28A H 0 0 N N N 30.632 -44.076 -44.677 -4.334 0.838 0.132 H28A XT1 94 XT1 H29 H29 H 0 1 N N N 27.676 -44.156 -45.350 -6.305 -0.956 1.616 H29 XT1 95 XT1 H30 H30 H 0 1 N N N 30.124 -43.133 -46.879 -6.790 1.116 -0.571 H30 XT1 96 XT1 H31 H31 H 0 1 N N N 29.493 -41.691 -44.988 -6.353 2.176 1.612 H31 XT1 97 XT1 H32 H32 H 0 1 N N N 28.935 -39.630 -46.306 -8.590 3.262 1.917 H32 XT1 98 XT1 H32A H32A H 0 0 N N N 30.208 -40.617 -47.093 -8.135 3.129 0.200 H32A XT1 99 XT1 H33 H33 H 0 1 N N N 27.215 -40.611 -47.771 -9.982 1.239 1.732 H33 XT1 100 XT1 H33A H33A H 0 0 N N N 28.543 -39.935 -48.775 -10.479 2.426 0.502 H33A XT1 101 XT1 H35 H35 H 0 1 N N N 27.699 -41.451 -50.598 -11.484 0.519 -0.769 H35 XT1 102 XT1 H36 H36 H 0 1 N N N 27.472 -44.411 -49.848 -9.566 -1.780 -1.377 H36 XT1 103 XT1 H36A H36A H 0 0 N N N 27.085 -43.670 -51.436 -11.277 -1.680 -1.862 H36A XT1 104 XT1 H37 H37 H 0 1 N N N 29.381 -44.732 -51.352 -9.727 -1.006 -3.711 H37 XT1 105 XT1 H37A H37A H 0 0 N N N 29.416 -42.977 -51.740 -10.800 0.326 -3.214 H37A XT1 106 XT1 H38 H38 H 0 1 N N N 31.147 -43.515 -50.067 -8.486 1.146 -3.455 H38 XT1 107 XT1 H38A H38A H 0 0 N N N 29.901 -44.245 -48.991 -7.913 -0.094 -2.313 H38A XT1 108 XT1 H39 H39 H 0 1 N N N 27.227 -40.697 -44.859 -6.785 0.269 3.081 H39 XT1 109 XT1 H39A H39A H 0 0 N N N 26.699 -41.721 -46.237 -7.868 1.605 3.540 H39A XT1 110 XT1 H39B H39B H 0 0 N N N 27.176 -42.484 -44.682 -8.496 0.237 2.591 H39B XT1 111 XT1 H40 H40 H 0 1 N N N 28.262 -45.560 -47.319 -5.346 -0.833 -1.277 H40 XT1 112 XT1 H40A H40A H 0 0 N N N 29.941 -45.706 -46.699 -5.041 -2.142 -0.110 H40A XT1 113 XT1 H40B H40B H 0 0 N N N 28.574 -46.402 -45.764 -6.693 -1.845 -0.704 H40B XT1 114 XT1 H41 H41 H 0 1 N N N 31.828 -43.167 -42.478 -1.674 2.545 -0.615 H41 XT1 115 XT1 H41A H41A H 0 0 N N N 33.432 -44.008 -42.948 -2.290 2.694 1.145 H41A XT1 116 XT1 H42 H42 H 0 1 N N N 38.555 -48.960 -37.274 7.011 -0.412 -3.480 H42 XT1 117 XT1 H42A H42A H 0 0 N N N 38.263 -47.194 -37.423 8.289 -1.564 -3.025 H42A XT1 118 XT1 H42B H42B H 0 0 N N N 38.357 -47.954 -35.798 6.815 -2.145 -3.835 H42B XT1 119 XT1 H43 H43 H 0 1 N N N 36.863 -45.851 -32.487 10.772 0.771 1.640 H43 XT1 120 XT1 H43A H43A H 0 0 N N N 35.897 -44.374 -32.820 11.109 -0.753 0.785 H43A XT1 121 XT1 H43B H43B H 0 0 N N N 35.168 -45.737 -31.905 10.941 0.763 -0.132 H43B XT1 122 XT1 H44 H44 H 0 1 N N N 33.856 -41.466 -39.324 6.513 3.878 -0.218 H44 XT1 123 XT1 H44A H44A H 0 0 N N N 35.516 -41.844 -39.898 6.671 2.188 -0.753 H44A XT1 124 XT1 H44B H44B H 0 0 N N N 34.092 -42.500 -40.774 6.531 3.492 -1.955 H44B XT1 125 XT1 H45 H45 H 0 1 N N N 25.378 -42.234 -50.209 -11.155 -0.207 1.581 H45 XT1 126 XT1 H45A H45A H 0 0 N N N 25.872 -42.905 -48.618 -11.857 -1.515 0.599 H45A XT1 127 XT1 H45B H45B H 0 0 N N N 25.930 -41.133 -48.902 -10.128 -1.549 1.021 H45B XT1 128 # # 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 XT1 O2 C1 DOUB N N 1 XT1 C1 C2 SING N N 2 XT1 C1 O1 SING N N 3 XT1 O1 HO1 SING N N 4 XT1 C44 C2 SING N N 5 XT1 C2 C3 SING N N 6 XT1 C2 O3 SING N N 7 XT1 C3 C4 SING N N 8 XT1 C3 H3 SING N N 9 XT1 C3 H3A SING N N 10 XT1 O3 HO3 SING N N 11 XT1 C4 C5 SING N N 12 XT1 C4 O4 SING N N 13 XT1 C4 H4 SING N N 14 XT1 O4 C8 SING N N 15 XT1 C5 C6 SING N N 16 XT1 C5 H5 SING N N 17 XT1 C5 H5A SING N N 18 XT1 C7 O5 SING N N 19 XT1 O5 HO5 SING N N 20 XT1 C6 C7 SING N N 21 XT1 C6 H6 SING N N 22 XT1 C6 H6A SING N N 23 XT1 C12 O6 SING N N 24 XT1 O6 C8 SING N N 25 XT1 C8 C7 SING N N 26 XT1 C7 H7 SING N N 27 XT1 C19 O7 SING N N 28 XT1 C16 O7 SING N N 29 XT1 C8 C9 SING N N 30 XT1 O8 C23 SING N N 31 XT1 O8 C19 SING N N 32 XT1 C9 C10 DOUB N N 33 XT1 C9 H9 SING N N 34 XT1 C26 O9 SING N N 35 XT1 C22 O9 SING N N 36 XT1 C11 C10 SING N N 37 XT1 C10 C43 SING N N 38 XT1 O10 C24 SING N N 39 XT1 O10 HO10 SING N N 40 XT1 C12 C11 SING N N 41 XT1 C11 H11 SING N N 42 XT1 C11 H11A SING N N 43 XT1 C27 O11 SING N N 44 XT1 O11 HO11 SING N N 45 XT1 C13 C12 SING N N 46 XT1 C12 H12 SING N N 47 XT1 C34 O12 SING N E 48 XT1 O12 C30 SING N N 49 XT1 C14 C13 SING N N 50 XT1 C13 C42 SING N N 51 XT1 C13 H13 SING N N 52 XT1 C38 O13 SING N N 53 XT1 O13 C34 SING N N 54 XT1 C15 C14 DOUB N N 55 XT1 C14 H14 SING N N 56 XT1 C16 C15 SING N N 57 XT1 C15 H15 SING N N 58 XT1 C17 C16 SING N N 59 XT1 C16 H16 SING N N 60 XT1 C18 C17 SING N N 61 XT1 C17 H17 SING N N 62 XT1 C17 H17A SING N N 63 XT1 C18 C19 SING N N 64 XT1 C18 H18 SING N N 65 XT1 C18 H18A SING N N 66 XT1 C20 C19 SING N N 67 XT1 C20 C21 SING N N 68 XT1 C20 H20 SING N N 69 XT1 C20 H20A SING N N 70 XT1 C22 C21 SING N N 71 XT1 C21 H21 SING N N 72 XT1 C21 H21A SING N N 73 XT1 C22 C23 SING N N 74 XT1 C22 H22 SING N N 75 XT1 C24 C23 SING N N 76 XT1 C23 H23 SING N N 77 XT1 C24 C25 SING N N 78 XT1 C24 H24 SING N N 79 XT1 C41 C25 DOUB N N 80 XT1 C25 C26 SING N N 81 XT1 C27 C26 SING N N 82 XT1 C26 H26 SING N N 83 XT1 C28 C27 SING N N 84 XT1 C27 H27 SING N N 85 XT1 C29 C28 SING N N 86 XT1 C28 H28 SING N N 87 XT1 C28 H28A SING N N 88 XT1 C30 C29 SING N N 89 XT1 C40 C29 SING N N 90 XT1 C29 H29 SING N N 91 XT1 C30 C31 SING N N 92 XT1 C30 H30 SING N N 93 XT1 C32 C31 SING N N 94 XT1 C31 C39 SING N N 95 XT1 C31 H31 SING N N 96 XT1 C33 C32 SING N N 97 XT1 C32 H32 SING N N 98 XT1 C32 H32A SING N N 99 XT1 C34 C33 SING N N 100 XT1 C33 H33 SING N N 101 XT1 C33 H33A SING N N 102 XT1 C35 C34 SING N N 103 XT1 C36 C35 SING N N 104 XT1 C35 C45 SING N N 105 XT1 C35 H35 SING N N 106 XT1 C37 C36 SING N N 107 XT1 C36 H36 SING N N 108 XT1 C36 H36A SING N N 109 XT1 C37 C38 SING N N 110 XT1 C37 H37 SING N N 111 XT1 C37 H37A SING N N 112 XT1 C38 H38 SING N N 113 XT1 C38 H38A SING N N 114 XT1 C39 H39 SING N N 115 XT1 C39 H39A SING N N 116 XT1 C39 H39B SING N N 117 XT1 C40 H40 SING N N 118 XT1 C40 H40A SING N N 119 XT1 C40 H40B SING N N 120 XT1 C41 H41 SING N N 121 XT1 C41 H41A SING N N 122 XT1 C42 H42 SING N N 123 XT1 C42 H42A SING N N 124 XT1 C42 H42B SING N N 125 XT1 C43 H43 SING N N 126 XT1 C43 H43A SING N N 127 XT1 C43 H43B SING N N 128 XT1 C44 H44 SING N N 129 XT1 C44 H44A SING N N 130 XT1 C44 H44B SING N N 131 XT1 C45 H45 SING N N 132 XT1 C45 H45A SING N N 133 XT1 C45 H45B SING N N 134 # # 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 XT1 SMILES ACDLabs 11.02 "O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O)CC(C)C5OC4(OCCCC4C)CCC5C)CC6)C)C(O)CC7" XT1 SMILES_CANONICAL CACTVS 3.352 "C[C@@H]1CC[C@@]2(OCCC[C@H]2C)O[C@@H]1[C@@H](C)C[C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@@H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[C@H]4[C@H](O)C3=C" XT1 SMILES CACTVS 3.352 "C[CH]1CC[C]2(OCCC[CH]2C)O[CH]1[CH](C)C[CH](O)[CH]3O[CH]4CC[C]5(CC[CH](O5)C=C[CH](C)[CH]6CC(=C[C]7(O[CH](CC[CH]7O)C[C](C)(O)C(O)=O)O6)C)O[CH]4[CH](O)C3=C" XT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H]1CC[C@]2([C@@H](CCCO2)C)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O" XT1 SMILES "OpenEye OEToolkits" 1.7.0 "CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O" XT1 InChI InChI 1.03 "InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m1/s1" XT1 InChIKey InChI 1.03 CLBIEZBAENPDFY-HNXGFDTJSA-N # # 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 XT1 "SYSTEMATIC NAME" ACDLabs 11.02 "(2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid" XT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-3-[(2S,5R,6R,8S)-8-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-2-[(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxy-butyl]-4-hydroxy-3-methylidene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methyl-propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XT1 "Create component" 2009-10-22 RCSB XT1 "Modify descriptor" 2011-06-04 RCSB XT1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XT1 _pdbx_chem_comp_synonyms.name DINOPHYSISTOXIN-1 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##