data_91W # _chem_comp.id 91W _chem_comp.name "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{R},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H44 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2017-05-19 _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 444.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91W _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 5NKY _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 91W O3 O1 O 0 1 N N N -34.874 23.487 -5.784 -3.946 2.522 -1.384 O3 91W 1 91W C25 C1 C 0 1 N N S -35.458 22.332 -5.263 -4.668 2.584 -0.153 C25 91W 2 91W C24 C2 C 0 1 N N N -36.888 22.220 -5.743 -6.165 2.399 -0.422 C24 91W 3 91W C23 C3 C 0 1 N N R -37.496 20.969 -5.153 -6.415 1.020 -1.034 C23 91W 4 91W O2 O2 O 0 1 N N N -37.549 21.072 -3.742 -7.787 0.911 -1.418 O2 91W 5 91W C22 C4 C 0 1 N N N -36.714 19.746 -5.585 -6.085 -0.070 -0.009 C22 91W 6 91W C26 C5 C 0 1 N N N -34.651 21.131 -5.678 -4.206 1.470 0.766 C26 91W 7 91W C27 C6 C 0 1 N N N -33.502 21.228 -6.292 -3.446 1.714 1.834 C27 91W 8 91W C21 C7 C 0 1 N N N -35.229 19.833 -5.394 -4.642 0.100 0.421 C21 91W 9 91W C20 C8 C 0 1 N N N -34.447 18.769 -5.131 -3.795 -0.948 0.488 C20 91W 10 91W C19 C9 C 0 1 N N N -33.047 18.722 -4.888 -2.407 -0.743 0.909 C19 91W 11 91W C15 C10 C 0 1 N N N -32.323 17.605 -4.725 -1.571 -1.779 0.975 C15 91W 12 91W C2 C11 C 0 1 N N S -30.847 17.530 -4.428 -0.140 -1.630 1.398 C2 91W 13 91W C16 C12 C 0 1 N N N -32.863 16.232 -4.955 -2.001 -3.198 0.631 C16 91W 14 91W C17 C13 C 0 1 N N N -32.178 15.565 -6.127 -1.023 -3.836 -0.353 C17 91W 15 91W C18 C14 C 0 1 N N N -30.668 15.608 -5.995 0.437 -3.657 0.096 C18 91W 16 91W C1 C15 C 0 1 N N R -30.144 17.003 -5.701 0.705 -2.170 0.210 C1 91W 17 91W C C16 C 0 1 N N N -30.429 17.942 -6.876 0.238 -1.473 -1.070 C 91W 18 91W C5 C17 C 0 1 N N R -28.694 17.137 -5.229 2.117 -1.715 0.543 C5 91W 19 91W C4 C18 C 0 1 N N N -28.632 18.554 -4.666 1.937 -0.398 1.344 C4 91W 20 91W C3 C19 C 0 1 N N N -30.019 18.762 -4.030 0.396 -0.202 1.521 C3 91W 21 91W C6 C20 C 0 1 N N S -27.547 16.781 -6.194 2.908 -1.452 -0.740 C6 91W 22 91W C14 C21 C 0 1 N N N -26.252 16.513 -5.442 2.980 -2.738 -1.567 C14 91W 23 91W C7 C22 C 0 1 N N R -27.344 17.869 -7.247 4.323 -0.996 -0.383 C7 91W 24 91W C13 C23 C 0 1 N N N -26.594 19.102 -6.804 5.128 -0.728 -1.670 C13 91W 25 91W C12 C24 C 0 1 N N N -25.882 19.509 -8.091 5.555 0.755 -1.549 C12 91W 26 91W C8 C25 C 0 1 N N S -26.114 18.341 -9.042 5.433 1.005 -0.024 C8 91W 27 91W O O3 O 0 1 N N N -26.442 17.256 -8.186 4.268 0.239 0.351 O 91W 28 91W C9 C26 C 0 1 N N N -24.934 17.936 -9.920 5.216 2.492 0.262 C9 91W 29 91W C11 C27 C 0 1 N N N -25.228 16.655 -10.662 4.989 2.695 1.762 C11 91W 30 91W O1 O4 O 0 1 N N N -23.781 17.726 -9.110 6.369 3.230 -0.149 O1 91W 31 91W C10 C28 C 0 1 N N N -24.597 19.038 -10.895 3.992 2.987 -0.511 C10 91W 32 91W H1 H1 H 0 1 N N N -33.976 23.553 -5.480 -2.990 2.624 -1.285 H1 91W 33 91W H2 H2 H 0 1 N N N -35.466 22.381 -4.164 -4.498 3.549 0.325 H2 91W 34 91W H3 H3 H 0 1 N N N -37.460 23.101 -5.415 -6.715 2.484 0.515 H3 91W 35 91W H4 H4 H 0 1 N N N -36.907 22.159 -6.841 -6.507 3.169 -1.114 H4 91W 36 91W H5 H5 H 0 1 N N N -38.519 20.872 -5.546 -5.782 0.893 -1.913 H5 91W 37 91W H6 H6 H 0 1 N N N -37.932 20.282 -3.381 -8.019 0.061 -1.815 H6 91W 38 91W H7 H7 H 0 1 N N N -36.910 19.578 -6.654 -6.740 0.029 0.856 H7 91W 39 91W H8 H8 H 0 1 N N N -37.081 18.886 -5.006 -6.219 -1.053 -0.462 H8 91W 40 91W H9 H9 H 0 1 N N N -33.093 22.201 -6.522 -3.133 0.900 2.471 H9 91W 41 91W H10 H10 H 0 1 N N N -32.961 20.335 -6.569 -3.143 2.726 2.061 H10 91W 42 91W H11 H11 H 0 1 N N N -34.955 17.816 -5.100 -4.141 -1.939 0.231 H11 91W 43 91W H12 H12 H 0 1 N N N -32.523 19.664 -4.830 -2.062 0.247 1.166 H12 91W 44 91W H13 H13 H 0 1 N N N -30.704 16.773 -3.642 0.052 -2.194 2.311 H13 91W 45 91W H14 H14 H 0 1 N N N -33.941 16.300 -5.161 -2.033 -3.794 1.543 H14 91W 46 91W H15 H15 H 0 1 N N N -32.700 15.626 -4.052 -2.995 -3.173 0.184 H15 91W 47 91W H16 H16 H 0 1 N N N -32.470 16.084 -7.052 -1.241 -4.901 -0.436 H16 91W 48 91W H17 H17 H 0 1 N N N -32.501 14.515 -6.178 -1.154 -3.371 -1.330 H17 91W 49 91W H18 H18 H 0 1 N N N -30.367 14.939 -5.175 0.586 -4.130 1.066 H18 91W 50 91W H19 H19 H 0 1 N N N -30.222 15.256 -6.937 1.107 -4.101 -0.640 H19 91W 51 91W H20 H20 H 0 1 N N N -30.043 18.946 -6.646 -0.828 -1.652 -1.213 H20 91W 52 91W H21 H21 H 0 1 N N N -29.935 17.558 -7.780 0.418 -0.401 -0.986 H21 91W 53 91W H22 H22 H 0 1 N N N -31.514 17.997 -7.047 0.790 -1.868 -1.922 H22 91W 54 91W H23 H23 H 0 1 N N N -28.589 16.460 -4.368 2.622 -2.463 1.153 H23 91W 55 91W H24 H24 H 0 1 N N N -27.838 18.640 -3.910 2.422 -0.483 2.316 H24 91W 56 91W H25 H25 H 0 1 N N N -28.456 19.286 -5.468 2.357 0.439 0.786 H25 91W 57 91W H26 H26 H 0 1 N N N -29.933 18.829 -2.935 -0.007 0.431 0.730 H26 91W 58 91W H27 H27 H 0 1 N N N -30.485 19.679 -4.418 0.168 0.213 2.503 H27 91W 59 91W H28 H28 H 0 1 N N N -27.829 15.856 -6.718 2.411 -0.674 -1.321 H28 91W 60 91W H29 H29 H 0 1 N N N -26.420 15.728 -4.690 1.971 -3.063 -1.822 H29 91W 61 91W H30 H30 H 0 1 N N N -25.478 16.182 -6.151 3.543 -2.551 -2.481 H30 91W 62 91W H31 H31 H 0 1 N N N -25.921 17.435 -4.942 3.476 -3.515 -0.987 H31 91W 63 91W H32 H32 H 0 1 N N N -28.302 18.140 -7.714 4.820 -1.761 0.213 H32 91W 64 91W H33 H33 H 0 1 N N N -25.875 18.869 -6.005 6.005 -1.375 -1.713 H33 91W 65 91W H34 H34 H 0 1 N N N -27.282 19.888 -6.460 4.502 -0.877 -2.549 H34 91W 66 91W H35 H35 H 0 1 N N N -24.807 19.656 -7.911 6.583 0.892 -1.885 H35 91W 67 91W H36 H36 H 0 1 N N N -26.315 20.434 -8.499 4.876 1.401 -2.105 H36 91W 68 91W H37 H37 H 0 1 N N N -26.969 18.581 -9.691 6.318 0.638 0.496 H37 91W 69 91W H38 H38 H 0 1 N N N -25.472 15.861 -9.941 4.834 3.754 1.966 H38 91W 70 91W H39 H39 H 0 1 N N N -26.081 16.811 -11.338 4.109 2.132 2.075 H39 91W 71 91W H40 H40 H 0 1 N N N -24.345 16.360 -11.248 5.861 2.342 2.312 H40 91W 72 91W H41 H41 H 0 1 N N N -23.957 17.036 -8.481 7.184 2.968 0.301 H41 91W 73 91W H42 H42 H 0 1 N N N -24.385 19.965 -10.342 4.154 2.842 -1.579 H42 91W 74 91W H43 H43 H 0 1 N N N -23.712 18.750 -11.482 3.113 2.424 -0.198 H43 91W 75 91W H44 H44 H 0 1 N N N -25.448 19.201 -11.572 3.837 4.046 -0.307 H44 91W 76 # 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 91W C10 C9 SING N N 1 91W C11 C9 SING N N 2 91W C9 O1 SING N N 3 91W C9 C8 SING N N 4 91W C8 O SING N N 5 91W C8 C12 SING N N 6 91W O C7 SING N N 7 91W C12 C13 SING N N 8 91W C7 C13 SING N N 9 91W C7 C6 SING N N 10 91W C C1 SING N N 11 91W C27 C26 DOUB N N 12 91W C6 C14 SING N N 13 91W C6 C5 SING N N 14 91W C17 C18 SING N N 15 91W C17 C16 SING N N 16 91W C18 C1 SING N N 17 91W O3 C25 SING N N 18 91W C24 C25 SING N N 19 91W C24 C23 SING N N 20 91W C1 C5 SING N N 21 91W C1 C2 SING N N 22 91W C26 C21 SING N N 23 91W C26 C25 SING N N 24 91W C22 C21 SING N N 25 91W C22 C23 SING N N 26 91W C21 C20 DOUB N Z 27 91W C5 C4 SING N N 28 91W C23 O2 SING N N 29 91W C20 C19 SING N N 30 91W C16 C15 SING N N 31 91W C19 C15 DOUB N E 32 91W C15 C2 SING N N 33 91W C4 C3 SING N N 34 91W C2 C3 SING N N 35 91W O3 H1 SING N N 36 91W C25 H2 SING N N 37 91W C24 H3 SING N N 38 91W C24 H4 SING N N 39 91W C23 H5 SING N N 40 91W O2 H6 SING N N 41 91W C22 H7 SING N N 42 91W C22 H8 SING N N 43 91W C27 H9 SING N N 44 91W C27 H10 SING N N 45 91W C20 H11 SING N N 46 91W C19 H12 SING N N 47 91W C2 H13 SING N N 48 91W C16 H14 SING N N 49 91W C16 H15 SING N N 50 91W C17 H16 SING N N 51 91W C17 H17 SING N N 52 91W C18 H18 SING N N 53 91W C18 H19 SING N N 54 91W C H20 SING N N 55 91W C H21 SING N N 56 91W C H22 SING N N 57 91W C5 H23 SING N N 58 91W C4 H24 SING N N 59 91W C4 H25 SING N N 60 91W C3 H26 SING N N 61 91W C3 H27 SING N N 62 91W C6 H28 SING N N 63 91W C14 H29 SING N N 64 91W C14 H30 SING N N 65 91W C14 H31 SING N N 66 91W C7 H32 SING N N 67 91W C13 H33 SING N N 68 91W C13 H34 SING N N 69 91W C12 H35 SING N N 70 91W C12 H36 SING N N 71 91W C8 H37 SING N N 72 91W C11 H38 SING N N 73 91W C11 H39 SING N N 74 91W C11 H40 SING N N 75 91W O1 H41 SING N N 76 91W C10 H42 SING N N 77 91W C10 H43 SING N N 78 91W C10 H44 SING N N 79 # 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 91W InChI InChI 1.03 "InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,25+,26-,28+/m0/s1" 91W InChIKey InChI 1.03 DDIWZQGTNVZJGO-GKBMNYJXSA-N 91W SMILES_CANONICAL CACTVS 3.385 "C[C@H]([C@H]1CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C" 91W SMILES CACTVS 3.385 "C[CH]([CH]1CC[CH](O1)C(C)(C)O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C" 91W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)[C@H]4CC[C@H](O4)C(C)(C)O" 91W SMILES "OpenEye OEToolkits" 2.0.6 "CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C4CCC(O4)C(C)(C)O" # 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 91W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{R},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 91W "Create component" 2017-04-03 EBI 91W "Initial release" 2017-05-24 RCSB #