data_9FR # _chem_comp.id 9FR _chem_comp.name "(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H32 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Preandiloid B" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _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 412.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FR _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 5ZM3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9FR C10 C1 C 0 1 N N N -12.987 -2.176 -15.832 4.821 -1.192 0.433 C10 9FR 1 9FR C13 C2 C 0 1 N N N -11.989 -3.685 -14.155 5.609 0.701 -0.914 C13 9FR 2 9FR C15 C3 C 0 1 N N R -19.600 -2.784 -13.933 -1.406 -0.597 0.362 C15 9FR 3 9FR C17 C4 C 0 1 N N N -19.959 -2.811 -11.444 -2.485 1.624 0.695 C17 9FR 4 9FR C20 C5 C 0 1 N N N -20.587 -1.650 -13.855 -2.774 -1.059 -0.077 C20 9FR 5 9FR C21 C6 C 0 1 N N N -21.725 -0.004 -13.034 -5.058 -1.071 -0.303 C21 9FR 6 9FR C22 C7 C 0 1 N N N -20.755 -0.626 -14.937 -3.209 -2.308 -0.777 C22 9FR 7 9FR C24 C8 C 0 1 N N N -20.300 -3.890 -14.749 -1.271 -1.110 1.815 C24 9FR 8 9FR C01 C9 C 0 1 N N R -16.926 -2.728 -13.943 0.819 -0.351 -0.925 C01 9FR 9 9FR C02 C10 C 0 1 N N S -16.926 -3.740 -12.753 0.383 1.086 -1.144 C02 9FR 10 9FR C03 C11 C 0 1 N N N -16.063 -5.015 -12.860 1.536 1.997 -1.549 C03 9FR 11 9FR C04 C12 C 0 1 N N N -15.017 -5.024 -13.996 2.706 1.863 -0.572 C04 9FR 12 9FR C05 C13 C 0 1 N N R -14.534 -3.606 -14.396 3.165 0.405 -0.582 C05 9FR 13 9FR C06 C14 C 0 1 N N S -15.705 -2.725 -14.936 2.055 -0.487 -0.031 C06 9FR 14 9FR C07 C15 C 0 1 N N N -16.125 -3.142 -16.374 1.723 -0.114 1.410 C07 9FR 15 9FR C08 C16 C 0 1 N N N -15.228 -1.236 -14.940 2.518 -1.949 -0.088 C08 9FR 16 9FR C09 C17 C 0 1 N N N -13.810 -0.957 -15.444 3.727 -2.149 0.822 C09 9FR 17 9FR C11 C18 C 0 1 N N N -13.171 -3.531 -15.152 4.517 0.245 0.084 C11 9FR 18 9FR O01 O1 O 0 1 N N N -12.199 -2.074 -16.740 5.976 -1.580 0.404 O01 9FR 19 9FR C12 C19 C 0 1 N N N -12.973 -4.605 -16.247 4.660 1.115 1.336 C12 9FR 20 9FR O02 O2 O 0 1 N N N -18.223 -4.109 -12.378 -0.290 1.597 0.031 O02 9FR 21 9FR C14 C20 C 0 1 N N N -19.316 -3.292 -12.536 -1.385 0.898 0.403 C14 9FR 22 9FR C16 C21 C 0 1 N N N -18.287 -2.312 -14.576 -0.324 -1.241 -0.473 C16 9FR 23 9FR C18 C22 C 0 1 N N N -20.857 -1.772 -11.480 -3.781 1.043 0.720 C18 9FR 24 9FR C19 C23 C 0 1 N N N -21.129 -1.199 -12.704 -3.891 -0.320 0.146 C19 9FR 25 9FR O03 O3 O 0 1 N N N -21.726 0.255 -14.388 -4.666 -2.246 -0.840 O03 9FR 26 9FR O04 O4 O 0 1 N N N -22.216 0.814 -12.279 -6.212 -0.701 -0.213 O04 9FR 27 9FR O05 O5 O 0 1 N N N -21.379 -1.399 -10.440 -4.746 1.638 1.158 O05 9FR 28 9FR C23 C24 C 0 1 N N N -19.764 -3.486 -10.101 -2.342 3.102 0.920 C23 9FR 29 9FR C25 C25 C 0 1 N N N -16.452 -2.982 -11.484 -0.632 1.099 -2.310 C25 9FR 30 9FR H1 H1 H 0 1 N N N -12.086 -2.939 -13.353 5.575 0.070 -1.802 H1 9FR 31 9FR H2 H2 H 0 1 N N N -12.006 -4.695 -13.720 5.431 1.738 -1.197 H2 9FR 32 9FR H3 H3 H 0 1 N N N -11.038 -3.531 -14.687 6.589 0.614 -0.444 H3 9FR 33 9FR H5 H5 H 0 1 N N N -21.119 -1.088 -15.867 -2.799 -2.348 -1.785 H5 9FR 34 9FR H6 H6 H 0 1 N N N -19.809 -0.100 -15.135 -2.903 -3.187 -0.207 H6 9FR 35 9FR H7 H7 H 0 1 N N N -21.230 -4.187 -14.243 -1.085 -2.184 1.805 H7 9FR 36 9FR H8 H8 H 0 1 N N N -20.535 -3.511 -15.754 -0.440 -0.602 2.304 H8 9FR 37 9FR H9 H9 H 0 1 N N N -19.634 -4.761 -14.832 -2.193 -0.906 2.360 H9 9FR 38 9FR H10 H10 H 0 1 N N N -16.701 -1.805 -13.388 1.136 -0.732 -1.931 H10 9FR 39 9FR H11 H11 H 0 1 N N N -16.739 -5.868 -13.017 1.873 1.736 -2.555 H11 9FR 40 9FR H12 H12 H 0 1 N N N -15.528 -5.142 -11.907 1.200 3.038 -1.553 H12 9FR 41 9FR H13 H13 H 0 1 N N N -15.465 -5.502 -14.879 3.515 2.514 -0.911 H13 9FR 42 9FR H14 H14 H 0 1 N N N -14.146 -5.609 -13.664 2.386 2.181 0.414 H14 9FR 43 9FR H15 H15 H 0 1 N N N -14.303 -3.141 -13.426 3.289 0.121 -1.653 H15 9FR 44 9FR H16 H16 H 0 1 N N N -16.460 -4.190 -16.369 1.266 0.875 1.433 H16 9FR 45 9FR H17 H17 H 0 1 N N N -16.946 -2.496 -16.718 1.029 -0.845 1.823 H17 9FR 46 9FR H18 H18 H 0 1 N N N -15.266 -3.035 -17.052 2.638 -0.105 2.003 H18 9FR 47 9FR H19 H19 H 0 1 N N N -15.291 -0.866 -13.906 1.714 -2.609 0.235 H19 9FR 48 9FR H20 H20 H 0 1 N N N -13.269 -0.425 -14.648 4.090 -3.179 0.692 H20 9FR 49 9FR H21 H21 H 0 1 N N N -13.096 -5.605 -15.807 5.679 1.042 1.715 H21 9FR 50 9FR H22 H22 H 0 1 N N N -13.720 -4.460 -17.042 4.440 2.153 1.083 H22 9FR 51 9FR H23 H23 H 0 1 N N N -11.963 -4.513 -16.672 3.962 0.771 2.099 H23 9FR 52 9FR H25 H25 H 0 1 N N N -18.313 -1.212 -14.584 0.079 -2.107 0.079 H25 9FR 53 9FR H26 H26 H 0 1 N N N -18.286 -2.686 -15.610 -0.794 -1.689 -1.372 H26 9FR 54 9FR H27 H27 H 0 1 N N N -20.359 -2.963 -9.337 -2.462 3.628 -0.027 H27 9FR 55 9FR H28 H28 H 0 1 N N N -20.092 -4.534 -10.167 -3.105 3.439 1.622 H28 9FR 56 9FR H29 H29 H 0 1 N N N -18.700 -3.451 -9.824 -1.354 3.314 1.330 H29 9FR 57 9FR H30 H30 H 0 1 N N N -16.442 -3.671 -10.627 -1.490 0.479 -2.052 H30 9FR 58 9FR H31 H31 H 0 1 N N N -15.438 -2.588 -11.650 -0.965 2.122 -2.492 H31 9FR 59 9FR H32 H32 H 0 1 N N N -17.140 -2.149 -11.276 -0.158 0.707 -3.210 H32 9FR 60 9FR H4 H4 H 0 1 N N N -15.923 -0.668 -15.576 2.786 -2.197 -1.117 H4 9FR 61 9FR H33 H33 H 0 1 N N N -13.889 -0.309 -16.329 3.454 -2.016 1.867 H33 9FR 62 # # 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 9FR O01 C10 DOUB N N 1 9FR C07 C06 SING N N 2 9FR C12 C11 SING N N 3 9FR C10 C09 SING N N 4 9FR C10 C11 SING N N 5 9FR C09 C08 SING N N 6 9FR C11 C05 SING N N 7 9FR C11 C13 SING N N 8 9FR C08 C06 SING N N 9 9FR C22 O03 SING N N 10 9FR C22 C20 SING N N 11 9FR C06 C05 SING N N 12 9FR C06 C01 SING N N 13 9FR C24 C15 SING N N 14 9FR C16 C01 SING N N 15 9FR C16 C15 SING N N 16 9FR C05 C04 SING N N 17 9FR O03 C21 SING N N 18 9FR C04 C03 SING N N 19 9FR C01 C02 SING N N 20 9FR C15 C20 SING N N 21 9FR C15 C14 SING N N 22 9FR C20 C19 DOUB N N 23 9FR C21 C19 SING N N 24 9FR C21 O04 DOUB N N 25 9FR C03 C02 SING N N 26 9FR C02 O02 SING N N 27 9FR C02 C25 SING N N 28 9FR C19 C18 SING N N 29 9FR C14 O02 SING N N 30 9FR C14 C17 DOUB N N 31 9FR C18 C17 SING N N 32 9FR C18 O05 DOUB N N 33 9FR C17 C23 SING N N 34 9FR C13 H1 SING N N 35 9FR C13 H2 SING N N 36 9FR C13 H3 SING N N 37 9FR C22 H5 SING N N 38 9FR C22 H6 SING N N 39 9FR C24 H7 SING N N 40 9FR C24 H8 SING N N 41 9FR C24 H9 SING N N 42 9FR C01 H10 SING N N 43 9FR C03 H11 SING N N 44 9FR C03 H12 SING N N 45 9FR C04 H13 SING N N 46 9FR C04 H14 SING N N 47 9FR C05 H15 SING N N 48 9FR C07 H16 SING N N 49 9FR C07 H17 SING N N 50 9FR C07 H18 SING N N 51 9FR C08 H19 SING N N 52 9FR C09 H20 SING N N 53 9FR C12 H21 SING N N 54 9FR C12 H22 SING N N 55 9FR C12 H23 SING N N 56 9FR C16 H25 SING N N 57 9FR C16 H26 SING N N 58 9FR C23 H27 SING N N 59 9FR C23 H28 SING N N 60 9FR C23 H29 SING N N 61 9FR C25 H30 SING N N 62 9FR C25 H31 SING N N 63 9FR C25 H32 SING N N 64 9FR C08 H4 SING N N 65 9FR C09 H33 SING N N 66 # # 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 9FR SMILES ACDLabs 12.01 "C5(CCC4(C3C(OC=2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC4C5(C)C)C)=O" 9FR InChI InChI 1.03 "InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1" 9FR InChIKey InChI 1.03 CALHDWXNCZWYDF-MZTDULQMSA-N 9FR SMILES_CANONICAL CACTVS 3.385 "CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C[C@]2(C)C5=C(C(=O)OC5)C1=O" 9FR SMILES CACTVS 3.385 "CC1=C2O[C]3(C)CC[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C[C]2(C)C5=C(C(=O)OC5)C1=O" 9FR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C2[C@](C[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C" 9FR SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C2C(CC3C4(CCC(=O)C(C4CCC3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C" # _pdbx_chem_comp_identifier.comp_id 9FR _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 "(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9FR "Create component" 2018-04-11 PDBJ 9FR "Initial release" 2018-07-18 RCSB 9FR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9FR _pdbx_chem_comp_synonyms.name "Preandiloid B" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##