data_XT2 # _chem_comp.id XT2 _chem_comp.name ;(2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[( 2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]p yran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H68 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DINOPHYSISTOXIN-2 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 805.003 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XT2 _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 3K7W _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 XT2 C1 C1 C 0 1 N N N 35.774 -45.146 -39.510 3.085 4.477 -0.286 C1 XT2 1 XT2 O1 O1 O 0 1 N N N 36.569 -45.747 -38.750 2.838 4.981 -1.505 O1 XT2 2 XT2 C2 C2 C 0 1 N N R 34.975 -43.983 -38.914 3.867 3.196 -0.144 C2 XT2 3 XT2 O2 O2 O 0 1 N N N 35.579 -45.412 -40.712 2.685 5.052 0.698 O2 XT2 4 XT2 C3 C3 C 0 1 N N N 33.522 -44.419 -38.712 3.500 2.518 1.177 C3 XT2 5 XT2 O3 O3 O 0 1 N N N 35.543 -43.615 -37.653 3.553 2.324 -1.232 O3 XT2 6 XT2 C4 C4 C 0 1 N N S 33.426 -45.660 -37.820 4.210 1.166 1.271 C4 XT2 7 XT2 O4 O4 O 0 1 N N N 33.984 -45.397 -36.522 5.620 1.374 1.372 O4 XT2 8 XT2 C5 C5 C 0 1 N N N 31.943 -46.017 -37.712 3.717 0.415 2.510 C5 XT2 9 XT2 O5 O5 O 0 1 N N N 32.317 -48.022 -34.575 6.701 -1.853 2.727 O5 XT2 10 XT2 C6 C6 C 0 1 N N N 31.765 -47.205 -36.768 4.476 -0.910 2.632 C6 XT2 11 XT2 O6 O6 O 0 1 N N N 34.581 -47.640 -36.033 6.116 -0.622 0.274 O6 XT2 12 XT2 C7 C7 C 0 1 N N R 32.393 -46.867 -35.415 5.979 -0.621 2.685 C7 XT2 13 XT2 O7 O7 O 0 1 N N N 33.128 -49.748 -39.559 1.898 -2.444 -1.009 O7 XT2 14 XT2 C8 C8 C 0 1 N N R 33.864 -46.479 -35.588 6.384 0.167 1.436 C8 XT2 15 XT2 O8 O8 O 0 1 N N N 33.126 -49.213 -41.845 -0.377 -2.161 -1.533 O8 XT2 16 XT2 C9 C9 C 0 1 N N N 34.315 -46.009 -34.361 7.848 0.501 1.504 C9 XT2 17 XT2 O9 O9 O 0 1 N N N 30.119 -47.083 -41.334 -1.524 -1.931 1.941 O9 XT2 18 XT2 C10 C10 C 0 1 N N N 35.548 -46.374 -33.829 8.648 0.375 0.488 C10 XT2 19 XT2 O10 O10 O 0 1 N N N 34.033 -46.699 -42.843 -1.444 0.552 -1.367 O10 XT2 20 XT2 C11 C11 C 0 1 N N N 36.463 -47.333 -34.590 8.183 -0.127 -0.851 C11 XT2 21 XT2 O11 O11 O 0 1 N N N 28.226 -46.491 -43.313 -4.211 -2.750 2.592 O11 XT2 22 XT2 C12 C12 C 0 1 N N S 36.009 -47.483 -36.044 6.655 -0.052 -0.925 C12 XT2 23 XT2 O12 O12 O 0 1 N N N 28.409 -43.812 -47.793 -7.280 0.197 -0.300 O12 XT2 24 XT2 C13 C13 C 0 1 N N R 36.727 -48.719 -36.598 6.159 -0.840 -2.139 C13 XT2 25 XT2 O13 O13 O 0 1 N N N 30.048 -42.690 -49.048 -8.551 1.842 0.761 O13 XT2 26 XT2 C14 C14 C 0 1 N N N 36.334 -49.017 -38.049 4.654 -0.786 -2.193 C14 XT2 27 XT2 C15 C15 C 0 1 N N N 35.005 -49.278 -38.348 3.956 -1.893 -2.138 C15 XT2 28 XT2 C16 C16 C 0 1 N N R 34.546 -49.553 -39.636 2.451 -1.839 -2.191 C16 XT2 29 XT2 C17 C17 C 0 1 N N N 35.040 -50.866 -40.249 1.941 -2.644 -3.401 C17 XT2 30 XT2 C18 C18 C 0 1 N N N 33.808 -51.394 -40.993 1.014 -3.719 -2.780 C18 XT2 31 XT2 C19 C19 C 0 1 N N R 32.831 -50.222 -40.871 0.682 -3.101 -1.404 C19 XT2 32 XT2 C20 C20 C 0 1 N N N 31.359 -50.629 -40.932 0.324 -4.201 -0.411 C20 XT2 33 XT2 C21 C21 C 0 1 N N N 30.503 -49.384 -40.685 -0.055 -3.568 0.933 C21 XT2 34 XT2 C22 C22 C 0 1 N N R 30.853 -48.272 -41.678 -1.191 -2.567 0.706 C22 XT2 35 XT2 C23 C23 C 0 1 N N S 32.354 -48.016 -41.652 -0.738 -1.514 -0.310 C23 XT2 36 XT2 C24 C24 C 0 1 N N R 32.645 -47.035 -42.788 -1.899 -0.545 -0.571 C24 XT2 37 XT2 C25 C25 C 0 1 N N N 31.808 -45.779 -42.526 -2.390 -0.037 0.769 C25 XT2 38 XT2 C26 C26 C 0 1 N N S 30.323 -45.964 -42.217 -2.653 -1.055 1.858 C26 XT2 39 XT2 C27 C27 C 0 1 N N S 29.594 -46.153 -43.551 -3.907 -1.862 1.515 C27 XT2 40 XT2 C28 C28 C 0 1 N N N 29.706 -44.878 -44.391 -5.082 -0.909 1.292 C28 XT2 41 XT2 C29 C29 C 0 1 N N S 28.960 -44.998 -45.724 -6.304 -1.705 0.828 C29 XT2 42 XT2 C30 C30 C 0 1 N N S 29.216 -43.771 -46.604 -7.512 -0.772 0.725 C30 XT2 43 XT2 C31 C31 C 0 1 N N N 28.924 -42.493 -45.816 -8.760 -1.589 0.381 C31 XT2 44 XT2 C32 C32 C 0 1 N N N 29.155 -41.263 -46.695 -9.953 -0.641 0.221 C32 XT2 45 XT2 C33 C33 C 0 1 N N N 28.318 -41.394 -47.967 -9.624 0.399 -0.855 C33 XT2 46 XT2 C34 C34 C 0 1 N N R 28.666 -42.708 -48.671 -8.342 1.138 -0.465 C34 XT2 47 XT2 C35 C35 C 0 1 N N S 27.797 -42.843 -49.924 -7.974 2.134 -1.568 C35 XT2 48 XT2 C36 C36 C 0 1 N N N 28.147 -44.136 -50.662 -6.727 2.916 -1.145 C36 XT2 49 XT2 C37 C37 C 0 1 N N N 29.646 -44.140 -50.967 -7.001 3.607 0.194 C37 XT2 50 XT2 C38 C38 C 0 1 N N N 30.438 -43.923 -49.675 -7.404 2.554 1.229 C38 XT2 51 XT2 C40 C40 C 0 1 N N N 29.368 -46.280 -46.453 -6.019 -2.323 -0.542 C40 XT2 52 XT2 C41 C41 C 0 1 N N N 32.380 -44.515 -42.586 -2.580 1.242 0.979 C41 XT2 53 XT2 C42 C42 C 0 1 N N N 38.244 -48.543 -36.517 6.737 -0.227 -3.416 C42 XT2 54 XT2 C43 C43 C 0 1 N N N 35.987 -45.799 -32.482 10.099 0.747 0.658 C43 XT2 55 XT2 C44 C44 C 0 1 N N N 35.021 -42.794 -39.878 5.365 3.509 -0.158 C44 XT2 56 XT2 C45 C45 C 0 1 N N N 27.996 -41.634 -50.842 -9.136 3.104 -1.790 C45 XT2 57 XT2 HO1 HO1 H 0 1 N N N 37.004 -46.441 -39.231 2.332 5.804 -1.546 HO1 XT2 58 XT2 H3 H3 H 0 1 N N N 32.968 -43.597 -38.235 3.811 3.150 2.009 H3 XT2 59 XT2 H3A H3A H 0 1 N N N 33.083 -44.653 -39.693 2.421 2.365 1.219 H3A XT2 60 XT2 HO3 HO3 H 0 1 N N N 35.049 -42.894 -37.281 2.618 2.083 -1.285 HO3 XT2 61 XT2 H4 H4 H 0 1 N N N 33.997 -46.496 -38.250 3.992 0.578 0.379 H4 XT2 62 XT2 H5 H5 H 0 1 N N N 31.387 -45.153 -37.320 3.896 1.020 3.398 H5 XT2 63 XT2 H5A H5A H 0 1 N N N 31.558 -46.281 -38.708 2.649 0.215 2.414 H5A XT2 64 XT2 HO5 HO5 H 0 1 N N N 32.704 -47.826 -33.730 6.490 -2.407 3.492 HO5 XT2 65 XT2 H6 H6 H 0 1 N N N 30.693 -47.414 -36.636 4.170 -1.423 3.543 H6 XT2 66 XT2 H6A H6A H 0 1 N N N 32.259 -48.091 -37.193 4.256 -1.537 1.768 H6A XT2 67 XT2 H7 H7 H 0 1 N N N 31.851 -46.021 -34.967 6.206 -0.035 3.576 H7 XT2 68 XT2 H9 H9 H 0 1 N N N 33.685 -45.335 -33.799 8.252 0.862 2.438 H9 XT2 69 XT2 HO10 HO10 H 0 0 N N N 34.293 -46.291 -42.025 -2.130 1.202 -1.569 HO10 XT2 70 XT2 H11 H11 H 0 1 N N N 37.489 -46.937 -34.574 8.615 0.489 -1.640 H11 XT2 71 XT2 H11A H11A H 0 0 N N N 36.434 -48.319 -34.102 8.502 -1.161 -0.982 H11A XT2 72 XT2 HO11 HO11 H 0 0 N N N 27.779 -46.607 -44.143 -4.306 -2.312 3.449 HO11 XT2 73 XT2 H12 H12 H 0 1 N N N 36.252 -46.616 -36.676 6.342 0.989 -1.010 H12 XT2 74 XT2 H13 H13 H 0 1 N N N 36.414 -49.570 -35.975 6.483 -1.878 -2.056 H13 XT2 75 XT2 H14 H14 H 0 1 N N N 37.082 -49.024 -38.828 4.151 0.166 -2.276 H14 XT2 76 XT2 H15 H15 H 0 1 N N N 34.288 -49.268 -37.541 4.460 -2.845 -2.054 H15 XT2 77 XT2 H16 H16 H 0 1 N N N 34.903 -48.710 -40.246 2.121 -0.803 -2.266 H16 XT2 78 XT2 H17 H17 H 0 1 N N N 35.885 -50.700 -40.933 1.378 -2.001 -4.078 H17 XT2 79 XT2 H17A H17A H 0 0 N N N 35.379 -51.571 -39.476 2.773 -3.113 -3.927 H17A XT2 80 XT2 H18 H18 H 0 1 N N N 34.033 -51.635 -42.042 0.112 -3.848 -3.377 H18 XT2 81 XT2 H18A H18A H 0 0 N N N 33.411 -52.311 -40.533 1.541 -4.667 -2.664 H18A XT2 82 XT2 H20 H20 H 0 1 N N N 31.129 -51.050 -41.922 -0.520 -4.775 -0.794 H20 XT2 83 XT2 H20A H20A H 0 0 N N N 31.149 -51.385 -40.162 1.181 -4.860 -0.274 H20A XT2 84 XT2 H21 H21 H 0 1 N N N 29.442 -49.650 -40.805 -0.385 -4.345 1.622 H21 XT2 85 XT2 H21A H21A H 0 0 N N N 30.686 -49.021 -39.663 0.810 -3.053 1.350 H21A XT2 86 XT2 H22 H22 H 0 1 N N N 30.574 -48.575 -42.698 -2.065 -3.091 0.320 H22 XT2 87 XT2 H23 H23 H 0 1 N N N 32.639 -47.620 -40.666 0.121 -0.970 0.084 H23 XT2 88 XT2 H24 H24 H 0 1 N N N 32.386 -47.491 -43.755 -2.705 -1.066 -1.087 H24 XT2 89 XT2 H26 H26 H 0 1 N N N 29.922 -45.082 -41.697 -2.792 -0.544 2.811 H26 XT2 90 XT2 H27 H27 H 0 1 N N N 30.061 -46.977 -44.110 -3.730 -2.440 0.607 H27 XT2 91 XT2 H28 H28 H 0 1 N N N 29.273 -44.043 -43.821 -5.316 -0.396 2.225 H28 XT2 92 XT2 H28A H28A H 0 0 N N N 30.769 -44.688 -44.600 -4.816 -0.175 0.531 H28A XT2 93 XT2 H29 H29 H 0 1 N N N 27.882 -45.047 -45.512 -6.516 -2.497 1.546 H29 XT2 94 XT2 H30 H30 H 0 1 N N N 30.274 -43.778 -46.906 -7.661 -0.264 1.678 H30 XT2 95 XT2 H31 H31 H 0 1 N N N 27.876 -42.506 -45.481 -8.596 -2.128 -0.552 H31 XT2 96 XT2 H31A H31A H 0 0 N N N 29.593 -42.445 -44.944 -8.963 -2.299 1.182 H31A XT2 97 XT2 H32 H32 H 0 1 N N N 28.856 -40.357 -46.148 -10.833 -1.209 -0.078 H32 XT2 98 XT2 H32A H32A H 0 0 N N N 30.220 -41.193 -46.960 -10.148 -0.138 1.168 H32A XT2 99 XT2 H33 H33 H 0 1 N N N 27.250 -41.389 -47.706 -9.479 -0.101 -1.812 H33 XT2 100 XT2 H33A H33A H 0 0 N N N 28.535 -40.549 -48.638 -10.445 1.111 -0.936 H33A XT2 101 XT2 H35 H35 H 0 1 N N N 26.740 -42.880 -49.623 -7.769 1.594 -2.493 H35 XT2 102 XT2 H36 H36 H 0 1 N N N 27.895 -45.002 -50.032 -5.886 2.231 -1.037 H36 XT2 103 XT2 H36A H36A H 0 0 N N N 27.578 -44.192 -51.601 -6.491 3.664 -1.902 H36A XT2 104 XT2 H37 H37 H 0 1 N N N 29.926 -45.108 -51.408 -6.100 4.122 0.529 H37 XT2 105 XT2 H37A H37A H 0 0 N N N 29.876 -43.331 -51.676 -7.810 4.328 0.073 H37A XT2 106 XT2 H38 H38 H 0 1 N N N 31.511 -43.883 -49.912 -7.641 3.045 2.173 H38 XT2 107 XT2 H38A H38A H 0 0 N N N 30.239 -44.757 -48.986 -6.580 1.857 1.379 H38A XT2 108 XT2 H40 H40 H 0 1 N N N 28.824 -46.349 -47.406 -5.158 -2.988 -0.469 H40 XT2 109 XT2 H40A H40A H 0 0 N N N 30.450 -46.261 -46.650 -6.889 -2.891 -0.873 H40A XT2 110 XT2 H40B H40B H 0 0 N N N 29.124 -47.151 -45.827 -5.806 -1.532 -1.261 H40B XT2 111 XT2 H41 H41 H 0 1 N N N 31.773 -43.639 -42.413 -2.387 1.954 0.190 H41 XT2 112 XT2 H41A H41A H 0 0 N N N 33.432 -44.408 -42.806 -2.931 1.585 1.941 H41A XT2 113 XT2 H42 H42 H 0 1 N N N 38.740 -49.439 -36.919 7.826 -0.266 -3.378 H42 XT2 114 XT2 H42A H42A H 0 0 N N N 38.543 -47.664 -37.106 6.384 -0.789 -4.281 H42A XT2 115 XT2 H42B H42B H 0 0 N N N 38.541 -48.399 -35.468 6.414 0.811 -3.500 H42B XT2 116 XT2 H43 H43 H 0 1 N N N 36.980 -46.194 -32.220 10.269 1.089 1.679 H43 XT2 117 XT2 H43A H43A H 0 0 N N N 36.035 -44.702 -32.550 10.723 -0.124 0.458 H43A XT2 118 XT2 H43B H43B H 0 0 N N N 35.262 -46.087 -31.707 10.354 1.544 -0.040 H43B XT2 119 XT2 H44 H44 H 0 1 N N N 34.448 -41.956 -39.455 5.630 4.057 0.746 H44 XT2 120 XT2 H44A H44A H 0 0 N N N 36.066 -42.485 -40.029 5.930 2.578 -0.197 H44A XT2 121 XT2 H44B H44B H 0 0 N N N 34.582 -43.087 -40.843 5.601 4.115 -1.033 H44B XT2 122 XT2 H45 H45 H 0 1 N N N 27.366 -41.745 -51.737 -9.339 3.645 -0.866 H45 XT2 123 XT2 H45A H45A H 0 0 N N N 27.713 -40.716 -50.306 -8.873 3.812 -2.576 H45A XT2 124 XT2 H45B H45B H 0 0 N N N 29.052 -41.572 -51.143 -10.024 2.545 -2.086 H45B XT2 125 # # 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 XT2 O2 C1 DOUB N N 1 XT2 C1 C2 SING N N 2 XT2 C1 O1 SING N N 3 XT2 O1 HO1 SING N N 4 XT2 C44 C2 SING N N 5 XT2 C2 C3 SING N N 6 XT2 C2 O3 SING N N 7 XT2 C3 C4 SING N N 8 XT2 C3 H3 SING N N 9 XT2 C3 H3A SING N N 10 XT2 O3 HO3 SING N N 11 XT2 C4 C5 SING N N 12 XT2 C4 O4 SING N N 13 XT2 C4 H4 SING N N 14 XT2 O4 C8 SING N N 15 XT2 C5 C6 SING N N 16 XT2 C5 H5 SING N N 17 XT2 C5 H5A SING N N 18 XT2 C7 O5 SING N N 19 XT2 O5 HO5 SING N N 20 XT2 C6 C7 SING N N 21 XT2 C6 H6 SING N N 22 XT2 C6 H6A SING N N 23 XT2 C12 O6 SING N N 24 XT2 O6 C8 SING N N 25 XT2 C8 C7 SING N N 26 XT2 C7 H7 SING N N 27 XT2 C19 O7 SING N N 28 XT2 C16 O7 SING N N 29 XT2 C8 C9 SING N N 30 XT2 O8 C23 SING N N 31 XT2 O8 C19 SING N N 32 XT2 C9 C10 DOUB N N 33 XT2 C9 H9 SING N N 34 XT2 C26 O9 SING N N 35 XT2 C22 O9 SING N N 36 XT2 C11 C10 SING N N 37 XT2 C10 C43 SING N N 38 XT2 O10 C24 SING N N 39 XT2 O10 HO10 SING N N 40 XT2 C12 C11 SING N N 41 XT2 C11 H11 SING N N 42 XT2 C11 H11A SING N N 43 XT2 C27 O11 SING N N 44 XT2 O11 HO11 SING N N 45 XT2 C13 C12 SING N N 46 XT2 C12 H12 SING N N 47 XT2 C34 O12 SING N E 48 XT2 O12 C30 SING N N 49 XT2 C14 C13 SING N N 50 XT2 C13 C42 SING N N 51 XT2 C13 H13 SING N N 52 XT2 C38 O13 SING N N 53 XT2 O13 C34 SING N N 54 XT2 C15 C14 DOUB N N 55 XT2 C14 H14 SING N N 56 XT2 C16 C15 SING N N 57 XT2 C15 H15 SING N N 58 XT2 C17 C16 SING N N 59 XT2 C16 H16 SING N N 60 XT2 C18 C17 SING N N 61 XT2 C17 H17 SING N N 62 XT2 C17 H17A SING N N 63 XT2 C18 C19 SING N N 64 XT2 C18 H18 SING N N 65 XT2 C18 H18A SING N N 66 XT2 C20 C19 SING N N 67 XT2 C20 C21 SING N N 68 XT2 C20 H20 SING N N 69 XT2 C20 H20A SING N N 70 XT2 C22 C21 SING N N 71 XT2 C21 H21 SING N N 72 XT2 C21 H21A SING N N 73 XT2 C22 C23 SING N N 74 XT2 C22 H22 SING N N 75 XT2 C24 C23 SING N N 76 XT2 C23 H23 SING N N 77 XT2 C24 C25 SING N N 78 XT2 C24 H24 SING N N 79 XT2 C41 C25 DOUB N N 80 XT2 C25 C26 SING N N 81 XT2 C27 C26 SING N N 82 XT2 C26 H26 SING N N 83 XT2 C28 C27 SING N N 84 XT2 C27 H27 SING N N 85 XT2 C29 C28 SING N N 86 XT2 C28 H28 SING N N 87 XT2 C28 H28A SING N N 88 XT2 C30 C29 SING N N 89 XT2 C40 C29 SING N N 90 XT2 C29 H29 SING N N 91 XT2 C30 C31 SING N N 92 XT2 C30 H30 SING N N 93 XT2 C32 C31 SING N N 94 XT2 C31 H31 SING N N 95 XT2 C31 H31A SING N N 96 XT2 C33 C32 SING N N 97 XT2 C32 H32 SING N N 98 XT2 C32 H32A SING N N 99 XT2 C34 C33 SING N N 100 XT2 C33 H33 SING N N 101 XT2 C33 H33A SING N N 102 XT2 C35 C34 SING N N 103 XT2 C45 C35 SING N N 104 XT2 C36 C35 SING N N 105 XT2 C35 H35 SING N N 106 XT2 C37 C36 SING N N 107 XT2 C36 H36 SING N N 108 XT2 C36 H36A SING N N 109 XT2 C37 C38 SING N N 110 XT2 C37 H37 SING N N 111 XT2 C37 H37A SING N N 112 XT2 C38 H38 SING N N 113 XT2 C38 H38A SING N N 114 XT2 C40 H40 SING N N 115 XT2 C40 H40A SING N N 116 XT2 C40 H40B SING N N 117 XT2 C41 H41 SING N N 118 XT2 C41 H41A SING N N 119 XT2 C42 H42 SING N N 120 XT2 C42 H42A SING N N 121 XT2 C42 H42B SING N N 122 XT2 C43 H43 SING N N 123 XT2 C43 H43A SING N N 124 XT2 C43 H43B SING N N 125 XT2 C44 H44 SING N N 126 XT2 C44 H44A SING N N 127 XT2 C44 H44B SING N N 128 XT2 C45 H45 SING N N 129 XT2 C45 H45A SING N N 130 XT2 C45 H45B SING N N 131 # # 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 XT2 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)CCC5)CC6)C)C(O)CC7" XT2 SMILES_CANONICAL CACTVS 3.352 "C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@@H](CC[C@H]5O)C[C@@](C)(O)C(O)=O)O4)C)O[C@H]2[C@H](O)C1=C)[C@@H]6CCC[C@@]7(OCCC[C@@H]7C)O6" XT2 SMILES CACTVS 3.352 "C[CH](C[CH](O)[CH]1O[CH]2CC[C]3(CC[CH](O3)C=C[CH](C)[CH]4CC(=C[C]5(O[CH](CC[CH]5O)C[C](C)(O)C(O)=O)O4)C)O[CH]2[CH](O)C1=C)[CH]6CCC[C]7(OCCC[CH]7C)O6" XT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]1CCCO[C@@]12CCC[C@H](O2)[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" XT2 SMILES "OpenEye OEToolkits" 1.7.0 "CC1CCCOC12CCCC(O2)C(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" XT2 InChI InChI 1.03 "InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1" XT2 InChIKey InChI 1.03 BRFKTXCAUCYQBT-AKHROESGSA-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 XT2 "SYSTEMATIC NAME" ACDLabs 11.02 "(2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid" XT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-3-[(2S,5R,6R,8S)-8-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-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 XT2 "Create component" 2009-10-22 RCSB XT2 "Modify descriptor" 2011-06-04 RCSB XT2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XT2 _pdbx_chem_comp_synonyms.name DINOPHYSISTOXIN-2 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##