data_FSC # _chem_comp.id FSC _chem_comp.name FUSICOCCIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H56 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-12 _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 680.823 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FSC _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 1O9E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FSC C1 C1 C 0 1 N N N 35.659 49.193 38.061 -1.604 -0.758 0.657 C1 FSC 1 FSC C4 C4 C 0 1 N N N 36.492 50.118 37.504 -2.779 -0.176 0.625 C4 FSC 2 FSC C11 C11 C 0 1 N N S 36.207 51.623 37.427 -3.720 -0.157 -0.548 C11 FSC 3 FSC C18 C18 C 0 1 N N N 35.924 52.057 35.987 -3.840 1.271 -1.083 C18 FSC 4 FSC C17 C17 C 0 1 N N N 37.393 52.414 37.972 -5.098 -0.652 -0.104 C17 FSC 5 FSC O24 O24 O 0 1 N N N 36.921 53.656 38.499 -5.973 -0.747 -1.258 O24 FSC 6 FSC C31 C31 C 0 1 N N N 37.796 54.487 39.115 -7.228 -1.169 -1.039 C31 FSC 7 FSC O37 O37 O 0 1 N N N 38.644 54.046 39.875 -7.583 -1.451 0.081 O37 FSC 8 FSC C36 C36 C 0 1 N N N 37.716 55.968 38.869 -8.194 -1.293 -2.189 C36 FSC 9 FSC C10 C10 C 0 1 N N N 37.730 49.431 36.942 -3.032 0.576 1.905 C10 FSC 10 FSC C6 C6 C 0 1 N N S 37.469 47.910 37.018 -1.674 0.649 2.616 C6 FSC 11 FSC O13 O13 O 0 1 N N N 37.750 47.257 35.769 -0.953 1.803 2.199 O13 FSC 12 FSC C2 C2 C 0 1 N N R 35.989 47.813 37.487 -1.043 -0.644 2.049 C2 FSC 13 FSC C7 C7 C 0 1 N N N 35.844 46.717 38.552 -1.412 -1.803 2.982 C7 FSC 14 FSC C5 C5 C 0 1 N N N 35.146 47.329 36.311 0.425 -0.413 1.942 C5 FSC 15 FSC C12 C12 C 0 1 N N N 34.044 47.822 35.687 1.339 -1.214 1.464 C12 FSC 16 FSC C20 C20 C 0 1 N N S 33.608 47.100 34.427 2.812 -0.805 1.539 C20 FSC 17 FSC C27 C27 C 0 1 N N N 32.850 45.805 34.750 3.108 -0.029 2.823 C27 FSC 18 FSC O32 O32 O 0 1 N N N 33.013 44.867 33.686 4.460 0.433 2.799 O32 FSC 19 FSC C38 C38 C 0 1 N N N 32.257 43.679 33.915 4.842 1.174 3.960 C38 FSC 20 FSC C26 C26 C 0 1 N N N 32.716 48.093 33.666 3.531 -2.155 1.573 C26 FSC 21 FSC C25 C25 C 0 1 N N N 32.106 49.014 34.747 2.431 -3.227 1.553 C25 FSC 22 FSC C19 C19 C 0 1 N N S 33.101 49.011 35.918 1.326 -2.508 0.733 C19 FSC 23 FSC C15 C15 C 0 1 N N R 32.380 49.079 37.334 0.198 -3.429 0.418 C15 FSC 24 FSC C23 C23 C 0 1 N N N 32.075 47.710 37.964 -0.168 -4.354 1.585 C23 FSC 25 FSC C9 C9 C 0 1 N N R 33.139 49.983 38.378 -1.028 -2.840 -0.224 C9 FSC 26 FSC O16 O16 O 0 1 N N N 32.245 50.248 39.456 -2.206 -3.129 0.543 O16 FSC 27 FSC C3 C3 C 0 1 N N R 34.464 49.411 39.019 -0.928 -1.368 -0.547 C3 FSC 28 FSC O8 O8 O 0 1 N N N 34.882 50.346 40.034 0.363 -0.850 -0.817 O8 FSC 29 FSC C14 C14 C 0 1 N N S 34.963 49.861 41.404 0.476 -0.205 -2.088 C14 FSC 30 FSC O22 O22 O 0 1 N N N 36.223 49.129 41.619 0.434 1.212 -1.908 O22 FSC 31 FSC C30 C30 C 0 1 N N R 37.451 49.945 41.530 1.464 1.723 -1.059 C30 FSC 32 FSC C33 C33 C 0 1 N N R 37.375 51.298 42.326 2.831 1.410 -1.672 C33 FSC 33 FSC O39 O39 O 0 1 N N N 38.510 52.101 41.993 3.864 1.869 -0.797 O39 FSC 34 FSC C28 C28 C 0 1 N N S 36.057 52.002 41.924 2.960 -0.104 -1.866 C28 FSC 35 FSC O34 O34 O 0 1 N N N 35.893 53.404 42.316 4.224 -0.404 -2.516 O34 FSC 36 FSC C40 C40 C 0 1 N N N 35.927 53.848 43.598 4.747 -1.621 -2.297 C40 FSC 37 FSC O43 O43 O 0 1 N N N 36.992 54.185 44.091 4.158 -2.416 -1.605 O43 FSC 38 FSC C42 C42 C 0 1 N N N 34.642 53.970 44.401 6.069 -1.995 -2.917 C42 FSC 39 FSC C21 C21 C 0 1 N N R 34.880 51.081 42.354 1.804 -0.596 -2.742 C21 FSC 40 FSC O29 O29 O 0 1 N N N 33.631 51.746 42.164 1.873 -2.017 -2.870 O29 FSC 41 FSC C35 C35 C 0 1 N N N 38.651 49.117 42.000 1.303 3.238 -0.918 C35 FSC 42 FSC O41 O41 O 0 1 N N N 38.297 48.330 43.169 0.063 3.527 -0.269 O41 FSC 43 FSC C44 C44 C 0 1 N N N 39.040 47.110 43.498 -0.224 4.923 -0.160 C44 FSC 44 FSC C47 C47 C 0 1 N N N 39.028 46.139 42.309 0.807 5.585 0.756 C47 FSC 45 FSC C46 C46 C 0 1 N N N 38.379 46.414 44.696 -0.163 5.567 -1.546 C46 FSC 46 FSC C45 C45 C 0 1 N N N 40.500 47.439 43.845 -1.603 5.108 0.420 C45 FSC 47 FSC C48 C48 C 0 1 N N N 40.827 48.414 44.729 -2.316 4.063 0.760 C48 FSC 48 FSC H11 H11 H 0 1 N N N 35.316 51.828 38.038 -3.336 -0.808 -1.333 H11 FSC 49 FSC H181 1H18 H 0 0 N N N 34.837 52.106 35.825 -2.900 1.564 -1.551 H181 FSC 50 FSC H182 2H18 H 0 0 N N N 36.366 53.049 35.810 -4.642 1.318 -1.819 H182 FSC 51 FSC H183 3H18 H 0 0 N N N 36.366 51.328 35.291 -4.062 1.950 -0.260 H183 FSC 52 FSC H171 1H17 H 0 0 N N N 37.885 51.838 38.770 -4.999 -1.635 0.359 H171 FSC 53 FSC H172 2H17 H 0 0 N N N 38.116 52.603 37.165 -5.521 0.048 0.617 H172 FSC 54 FSC H361 1H36 H 0 0 N N N 36.661 56.275 38.818 -7.698 -0.997 -3.113 H361 FSC 55 FSC H362 2H36 H 0 0 N N N 38.214 56.504 39.690 -8.531 -2.326 -2.272 H362 FSC 56 FSC H363 3H36 H 0 0 N N N 38.214 56.209 37.918 -9.052 -0.644 -2.014 H363 FSC 57 FSC H101 1H10 H 0 0 N N N 37.891 49.736 35.897 -3.384 1.580 1.680 H101 FSC 58 FSC H102 2H10 H 0 0 N N N 38.628 49.707 37.514 -3.749 0.042 2.518 H102 FSC 59 FSC H6 H6 H 0 1 N N N 38.134 47.380 37.716 -1.779 0.585 3.689 H6 FSC 60 FSC H13 H13 H 0 1 N N N 36.899 47.022 35.320 -1.396 2.638 2.403 H13 FSC 61 FSC H7C1 1H7C H 0 0 N N N 34.777 46.525 38.738 -1.350 -2.744 2.434 H7C1 FSC 62 FSC H7C2 2H7C H 0 0 N N N 36.326 45.794 38.196 -0.721 -1.826 3.824 H7C2 FSC 63 FSC H7C3 3H7C H 0 0 N N N 36.326 47.046 39.485 -2.429 -1.663 3.350 H7C3 FSC 64 FSC H5 H5 H 0 1 N N N 35.493 46.417 35.893 0.787 0.574 2.290 H5 FSC 65 FSC H20 H20 H 0 1 N N N 34.476 46.793 33.825 3.080 -0.232 0.656 H20 FSC 66 FSC H271 1H27 H 0 0 N N N 33.246 45.373 35.681 2.434 0.824 2.896 H271 FSC 67 FSC H272 2H27 H 0 0 N N N 31.781 46.033 34.871 2.963 -0.682 3.684 H272 FSC 68 FSC H381 1H38 H 0 0 N N N 31.183 43.913 33.870 5.881 1.489 3.865 H381 FSC 69 FSC H382 2H38 H 0 0 N N N 32.503 42.934 33.144 4.203 2.053 4.056 H382 FSC 70 FSC H383 3H38 H 0 0 N N N 32.502 43.274 34.908 4.732 0.547 4.844 H383 FSC 71 FSC H261 1H26 H 0 0 N N N 33.315 48.680 32.954 4.165 -2.262 0.696 H261 FSC 72 FSC H262 2H26 H 0 0 N N N 31.938 47.578 33.083 4.119 -2.244 2.483 H262 FSC 73 FSC H251 1H25 H 0 0 N N N 31.130 48.625 35.074 2.763 -4.114 1.035 H251 FSC 74 FSC H252 2H25 H 0 0 N N N 31.940 50.031 34.362 2.089 -3.424 2.560 H252 FSC 75 FSC H19 H19 H 0 1 N N N 33.711 49.926 35.946 1.841 -2.305 -0.250 H19 FSC 76 FSC H15 H15 H 0 1 N N N 31.415 49.550 37.096 0.611 -4.147 -0.362 H15 FSC 77 FSC H231 1H23 H 0 0 N N N 30.986 47.570 38.028 -0.214 -3.775 2.507 H231 FSC 78 FSC H232 2H23 H 0 0 N N N 32.511 46.915 37.341 -1.138 -4.813 1.395 H232 FSC 79 FSC H233 3H23 H 0 0 N N N 32.510 47.666 38.973 0.589 -5.133 1.682 H233 FSC 80 FSC H9 H9 H 0 1 N N N 33.454 50.860 37.794 -1.181 -3.379 -1.197 H9 FSC 81 FSC H16 H16 H 0 1 N N N 31.927 49.393 39.840 -3.020 -2.768 0.164 H16 FSC 82 FSC H3 H3 H 0 1 N N N 34.207 48.408 39.389 -1.545 -1.162 -1.459 H3 FSC 83 FSC H14 H14 H 0 1 N N N 34.134 49.167 41.606 -0.350 -0.515 -2.727 H14 FSC 84 FSC H30 H30 H 0 1 N N N 37.568 50.226 40.473 1.391 1.257 -0.077 H30 FSC 85 FSC H33 H33 H 0 1 N N N 37.385 51.129 43.413 2.921 1.911 -2.636 H33 FSC 86 FSC H39 H39 H 0 1 N N N 39.275 51.514 41.769 3.840 2.821 -0.626 H39 FSC 87 FSC H28 H28 H 0 1 N N N 36.080 52.125 40.831 2.922 -0.600 -0.897 H28 FSC 88 FSC H421 1H42 H 0 0 N N N 34.261 52.966 44.639 6.446 -1.156 -3.503 H421 FSC 89 FSC H422 2H42 H 0 0 N N N 34.843 54.516 45.334 6.783 -2.237 -2.129 H422 FSC 90 FSC H423 3H42 H 0 0 N N N 33.891 54.516 43.811 5.935 -2.860 -3.565 H423 FSC 91 FSC H21 H21 H 0 1 N N N 34.947 50.801 43.416 1.873 -0.137 -3.728 H21 FSC 92 FSC H29 H29 H 0 1 N N N 32.912 51.074 42.055 1.166 -2.398 -3.409 H29 FSC 93 FSC H351 1H35 H 0 0 N N N 38.965 48.442 41.190 2.125 3.637 -0.323 H351 FSC 94 FSC H352 2H35 H 0 0 N N N 39.473 49.799 42.264 1.313 3.699 -1.906 H352 FSC 95 FSC H471 1H47 H 0 0 N N N 37.988 45.912 42.031 1.804 5.451 0.336 H471 FSC 96 FSC H472 2H47 H 0 0 N N N 39.544 46.600 41.454 0.588 6.650 0.840 H472 FSC 97 FSC H473 3H47 H 0 0 N N N 39.543 45.209 42.590 0.764 5.127 1.744 H473 FSC 98 FSC H461 1H46 H 0 0 N N N 37.285 46.472 44.597 -0.898 5.095 -2.198 H461 FSC 99 FSC H462 2H46 H 0 0 N N N 38.689 45.359 44.724 -0.382 6.631 -1.462 H462 FSC 100 FSC H463 3H46 H 0 0 N N N 38.689 46.912 45.626 0.834 5.433 -1.966 H463 FSC 101 FSC H45 H45 H 0 1 N N N 41.277 46.886 43.378 -2.003 6.102 0.556 H45 FSC 102 FSC H481 1H48 H 0 0 N N N 40.063 48.977 45.205 -3.332 4.191 1.102 H481 FSC 103 FSC H482 2H48 H 0 0 N N N 41.847 48.614 44.945 -1.888 3.073 0.697 H482 FSC 104 # 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 FSC C1 C4 DOUB N N 1 FSC C1 C2 SING N N 2 FSC C1 C3 SING N N 3 FSC C4 C11 SING N N 4 FSC C4 C10 SING N N 5 FSC C11 C18 SING N N 6 FSC C11 C17 SING N N 7 FSC C11 H11 SING N N 8 FSC C18 H181 SING N N 9 FSC C18 H182 SING N N 10 FSC C18 H183 SING N N 11 FSC C17 O24 SING N N 12 FSC C17 H171 SING N N 13 FSC C17 H172 SING N N 14 FSC O24 C31 SING N N 15 FSC C31 O37 DOUB N N 16 FSC C31 C36 SING N N 17 FSC C36 H361 SING N N 18 FSC C36 H362 SING N N 19 FSC C36 H363 SING N N 20 FSC C10 C6 SING N N 21 FSC C10 H101 SING N N 22 FSC C10 H102 SING N N 23 FSC C6 O13 SING N N 24 FSC C6 C2 SING N N 25 FSC C6 H6 SING N N 26 FSC O13 H13 SING N N 27 FSC C2 C7 SING N N 28 FSC C2 C5 SING N N 29 FSC C7 H7C1 SING N N 30 FSC C7 H7C2 SING N N 31 FSC C7 H7C3 SING N N 32 FSC C5 C12 DOUB N E 33 FSC C5 H5 SING N N 34 FSC C12 C20 SING N N 35 FSC C12 C19 SING N N 36 FSC C20 C27 SING N N 37 FSC C20 C26 SING N N 38 FSC C20 H20 SING N N 39 FSC C27 O32 SING N N 40 FSC C27 H271 SING N N 41 FSC C27 H272 SING N N 42 FSC O32 C38 SING N N 43 FSC C38 H381 SING N N 44 FSC C38 H382 SING N N 45 FSC C38 H383 SING N N 46 FSC C26 C25 SING N N 47 FSC C26 H261 SING N N 48 FSC C26 H262 SING N N 49 FSC C25 C19 SING N N 50 FSC C25 H251 SING N N 51 FSC C25 H252 SING N N 52 FSC C19 C15 SING N N 53 FSC C19 H19 SING N N 54 FSC C15 C23 SING N N 55 FSC C15 C9 SING N N 56 FSC C15 H15 SING N N 57 FSC C23 H231 SING N N 58 FSC C23 H232 SING N N 59 FSC C23 H233 SING N N 60 FSC C9 O16 SING N N 61 FSC C9 C3 SING N N 62 FSC C9 H9 SING N N 63 FSC O16 H16 SING N N 64 FSC C3 O8 SING N N 65 FSC C3 H3 SING N N 66 FSC O8 C14 SING N N 67 FSC C14 O22 SING N N 68 FSC C14 C21 SING N N 69 FSC C14 H14 SING N N 70 FSC O22 C30 SING N N 71 FSC C30 C33 SING N N 72 FSC C30 C35 SING N N 73 FSC C30 H30 SING N N 74 FSC C33 O39 SING N N 75 FSC C33 C28 SING N N 76 FSC C33 H33 SING N N 77 FSC O39 H39 SING N N 78 FSC C28 O34 SING N N 79 FSC C28 C21 SING N N 80 FSC C28 H28 SING N N 81 FSC O34 C40 SING N N 82 FSC C40 O43 DOUB N N 83 FSC C40 C42 SING N N 84 FSC C42 H421 SING N N 85 FSC C42 H422 SING N N 86 FSC C42 H423 SING N N 87 FSC C21 O29 SING N N 88 FSC C21 H21 SING N N 89 FSC O29 H29 SING N N 90 FSC C35 O41 SING N N 91 FSC C35 H351 SING N N 92 FSC C35 H352 SING N N 93 FSC O41 C44 SING N N 94 FSC C44 C47 SING N N 95 FSC C44 C46 SING N N 96 FSC C44 C45 SING N N 97 FSC C47 H471 SING N N 98 FSC C47 H472 SING N N 99 FSC C47 H473 SING N N 100 FSC C46 H461 SING N N 101 FSC C46 H462 SING N N 102 FSC C46 H463 SING N N 103 FSC C45 C48 DOUB N N 104 FSC C45 H45 SING N N 105 FSC C48 H481 SING N N 106 FSC C48 H482 SING N N 107 # 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 FSC SMILES ACDLabs 10.04 "O=C(OCC(C3=C2C(OC1OC(C(O)C(OC(=O)C)C1O)COC(\C=C)(C)C)C(O)C(C)C4C(=CC2(C)C(O)C3)C(COC)CC4)C)C" FSC InChI InChI 1.03 ;InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1 ; FSC InChIKey InChI 1.03 KXTYBXCEQOANSX-WYKQKOHHSA-N FSC SMILES_CANONICAL CACTVS 3.385 "COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C@H](C)COC(C)=O" FSC SMILES CACTVS 3.385 "COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](OC(C)=O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)COC(C)=O" FSC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC" FSC SMILES "OpenEye OEToolkits" 1.7.5 "CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COC" # 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 FSC "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-alpha-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FSC "Create component" 2002-12-12 EBI FSC "Modify descriptor" 2011-06-04 RCSB FSC "Modify descriptor" 2012-01-05 RCSB FSC "Modify coordinates" 2012-01-05 RCSB #