data_E0E # _chem_comp.id E0E _chem_comp.name "(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H40 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-08 _chem_comp.pdbx_modified_date 2018-05-11 _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 412.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0E _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 6FO9 _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 E0E C5 C1 C 0 1 N N N -1.844 34.502 36.839 -5.163 4.261 -0.464 C5 E0E 1 E0E C6 C2 C 0 1 N N N -1.730 33.534 37.985 -4.072 3.380 0.147 C6 E0E 2 E0E C7 C3 C 0 1 N N N -0.910 34.069 39.153 -3.199 2.801 -0.968 C7 E0E 3 E0E C8 C4 C 0 1 N N N 0.539 34.461 39.121 -2.124 1.933 -0.366 C8 E0E 4 E0E O9 O1 O 0 1 N N N 5.236 27.763 34.113 7.581 -1.588 1.321 O9 E0E 5 E0E C10 C5 C 0 1 N N N 4.770 28.831 33.267 7.347 -1.879 -0.058 C10 E0E 6 E0E C11 C6 C 0 1 N N N 4.461 28.240 31.900 8.674 -2.220 -0.739 C11 E0E 7 E0E C12 C7 C 0 1 N N N 5.880 29.868 33.166 6.394 -3.071 -0.172 C12 E0E 8 E0E C13 C8 C 0 1 N N N 3.518 29.419 33.913 6.723 -0.660 -0.738 C13 E0E 9 E0E C14 C9 C 0 1 N N N 3.828 30.213 35.178 5.396 -0.319 -0.056 C14 E0E 10 E0E C15 C10 C 0 1 N N N 3.567 29.454 36.470 4.771 0.901 -0.737 C15 E0E 11 E0E C16 C11 C 0 1 N N N 2.120 29.482 36.935 3.444 1.241 -0.055 C16 E0E 12 E0E C17 C12 C 0 1 N N N 1.949 29.699 38.444 2.820 2.461 -0.736 C17 E0E 13 E0E C18 C13 C 0 1 Y N N 2.254 31.100 38.925 1.513 2.796 -0.064 C18 E0E 14 E0E C19 C14 C 0 1 Y N N 1.289 32.092 38.849 0.342 2.226 -0.515 C19 E0E 15 E0E C20 C15 C 0 1 Y N N 3.506 31.418 39.435 1.492 3.672 1.008 C20 E0E 16 E0E C21 C16 C 0 1 Y N N 3.786 32.706 39.858 0.297 3.986 1.631 C21 E0E 17 E0E C22 C17 C 0 1 Y N N 2.822 33.688 39.773 -0.883 3.428 1.188 C22 E0E 18 E0E C23 C18 C 0 1 Y N N 1.561 33.399 39.263 -0.870 2.538 0.109 C23 E0E 19 E0E C24 C19 C 0 1 N N N 1.011 35.722 38.941 -2.313 0.599 -0.262 C24 E0E 20 E0E C25 C20 C 0 1 N N N 0.277 36.921 38.711 -3.519 0.018 -0.718 C25 E0E 21 E0E C26 C21 C 0 1 N N N 0.769 38.151 38.384 -3.707 -1.318 -0.614 C26 E0E 22 E0E C27 C22 C 0 1 N N N 2.193 38.457 38.183 -2.679 -2.201 -0.030 C27 E0E 23 E0E C28 C23 C 0 1 N N N 2.998 37.680 37.485 -1.386 -2.063 -0.330 C28 E0E 24 E0E C29 C24 C 0 1 N N S 2.635 39.743 38.840 -3.163 -3.273 0.926 C29 E0E 25 E0E O30 O2 O 0 1 N N N 3.988 39.996 38.474 -3.543 -2.675 2.167 O30 E0E 26 E0E C31 C25 C 0 1 N N N 1.743 40.869 38.341 -4.373 -3.971 0.297 C31 E0E 27 E0E C32 C26 C 0 1 N N R 0.326 40.595 38.797 -5.465 -2.944 -0.003 C32 E0E 28 E0E O33 O3 O 0 1 N N N 0.292 40.488 40.222 -6.642 -3.620 -0.452 O33 E0E 29 E0E C34 C27 C 0 1 N N N -0.172 39.313 38.163 -4.988 -1.979 -1.086 C34 E0E 30 E0E H1 H1 H 0 1 N N N -2.446 34.051 36.036 -4.701 5.075 -1.024 H1 E0E 31 E0E H2 H2 H 0 1 N N N -2.329 35.426 37.187 -5.779 3.663 -1.135 H2 E0E 32 E0E H3 H3 H 0 1 N N N -0.840 34.737 36.456 -5.785 4.674 0.330 H3 E0E 33 E0E H4 H4 H 0 1 N N N -2.742 33.303 38.347 -3.455 3.978 0.818 H4 E0E 34 E0E H5 H5 H 0 1 N N N -1.253 32.614 37.617 -4.533 2.566 0.707 H5 E0E 35 E0E H6 H6 H 0 1 N N N -1.443 34.971 39.487 -3.816 2.203 -1.639 H6 E0E 36 E0E H7 H7 H 0 1 N N N -0.979 33.293 39.930 -2.737 3.615 -1.528 H7 E0E 37 E0E H8 H8 H 0 1 N N N 5.437 28.106 34.976 8.178 -0.841 1.470 H8 E0E 38 E0E H9 H9 H 0 1 N N N 3.658 27.494 31.995 9.353 -1.371 -0.658 H9 E0E 39 E0E H10 H10 H 0 1 N N N 4.138 29.041 31.219 9.119 -3.089 -0.255 H10 E0E 40 E0E H11 H11 H 0 1 N N N 5.363 27.757 31.497 8.496 -2.442 -1.791 H11 E0E 41 E0E H12 H12 H 0 1 N N N 6.087 30.282 34.164 6.216 -3.293 -1.224 H12 E0E 42 E0E H13 H13 H 0 1 N N N 6.790 29.394 32.770 6.839 -3.940 0.312 H13 E0E 43 E0E H14 H14 H 0 1 N N N 5.565 30.678 32.491 5.449 -2.828 0.313 H14 E0E 44 E0E H15 H15 H 0 1 N N N 3.029 30.087 33.189 7.401 0.189 -0.656 H15 E0E 45 E0E H16 H16 H 0 1 N N N 2.836 28.596 34.172 6.544 -0.882 -1.790 H16 E0E 46 E0E H17 H17 H 0 1 N N N 4.890 30.499 35.154 4.717 -1.168 -0.138 H17 E0E 47 E0E H18 H18 H 0 1 N N N 3.204 31.119 35.178 5.574 -0.097 0.996 H18 E0E 48 E0E H19 H19 H 0 1 N N N 3.859 28.404 36.317 5.450 1.750 -0.655 H19 E0E 49 E0E H20 H20 H 0 1 N N N 4.191 29.896 37.261 4.593 0.678 -1.789 H20 E0E 50 E0E H21 H21 H 0 1 N N N 1.604 30.298 36.408 2.766 0.392 -0.137 H21 E0E 51 E0E H22 H22 H 0 1 N N N 1.654 28.522 36.669 3.623 1.464 0.997 H22 E0E 52 E0E H23 H23 H 0 1 N N N 0.906 29.467 38.706 3.499 3.310 -0.654 H23 E0E 53 E0E H24 H24 H 0 1 N N N 2.622 29.004 38.967 2.641 2.238 -1.788 H24 E0E 54 E0E H25 H25 H 0 1 N N N 0.310 31.851 38.463 0.360 1.539 -1.349 H25 E0E 55 E0E H26 H26 H 0 1 N N N 4.267 30.655 39.502 2.414 4.112 1.359 H26 E0E 56 E0E H27 H27 H 0 1 N N N 4.762 32.942 40.256 0.289 4.670 2.467 H27 E0E 57 E0E H28 H28 H 0 1 N N N 3.048 34.690 40.105 -1.815 3.674 1.676 H28 E0E 58 E0E H29 H29 H 0 1 N N N 2.085 35.830 38.977 -1.543 -0.023 0.170 H29 E0E 59 E0E H30 H30 H 0 1 N N N -0.796 36.848 38.807 -4.289 0.640 -1.150 H30 E0E 60 E0E H31 H31 H 0 1 N N N 4.036 37.952 37.359 -1.071 -1.290 -1.015 H31 E0E 61 E0E H32 H32 H 0 1 N N N 2.620 36.772 37.040 -0.656 -2.724 0.113 H32 E0E 62 E0E H33 H33 H 0 1 N N N 2.535 39.653 39.932 -2.368 -3.999 1.097 H33 E0E 63 E0E H34 H34 H 0 1 N N N 4.281 40.803 38.880 -2.826 -2.201 2.611 H34 E0E 64 E0E H35 H35 H 0 1 N N N 1.778 40.911 37.242 -4.067 -4.457 -0.630 H35 E0E 65 E0E H36 H36 H 0 1 N N N 2.088 41.828 38.756 -4.760 -4.721 0.987 H36 E0E 66 E0E H37 H37 H 0 1 N N N -0.317 41.425 38.469 -5.693 -2.383 0.903 H37 E0E 67 E0E H38 H38 H 0 1 N N N 0.606 41.297 40.608 -7.378 -3.029 -0.662 H38 E0E 68 E0E H39 H39 H 0 1 N N N -0.283 39.475 37.081 -5.749 -1.219 -1.261 H39 E0E 69 E0E H40 H40 H 0 1 N N N -1.150 39.062 38.598 -4.799 -2.529 -2.007 H40 E0E 70 # 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 E0E C11 C10 SING N N 1 E0E C12 C10 SING N N 2 E0E C10 C13 SING N N 3 E0E C10 O9 SING N N 4 E0E C13 C14 SING N N 5 E0E C14 C15 SING N N 6 E0E C15 C16 SING N N 7 E0E C5 C6 SING N N 8 E0E C16 C17 SING N N 9 E0E C28 C27 DOUB N N 10 E0E C6 C7 SING N N 11 E0E C34 C26 SING N N 12 E0E C34 C32 SING N N 13 E0E C27 C26 SING N N 14 E0E C27 C29 SING N N 15 E0E C31 C32 SING N N 16 E0E C31 C29 SING N N 17 E0E C26 C25 DOUB N Z 18 E0E C17 C18 SING N N 19 E0E O30 C29 SING N N 20 E0E C25 C24 SING N N 21 E0E C32 O33 SING N N 22 E0E C19 C18 DOUB Y N 23 E0E C19 C23 SING Y N 24 E0E C18 C20 SING Y N 25 E0E C24 C8 DOUB N E 26 E0E C8 C7 SING N N 27 E0E C8 C23 SING N N 28 E0E C23 C22 DOUB Y N 29 E0E C20 C21 DOUB Y N 30 E0E C22 C21 SING Y N 31 E0E C5 H1 SING N N 32 E0E C5 H2 SING N N 33 E0E C5 H3 SING N N 34 E0E C6 H4 SING N N 35 E0E C6 H5 SING N N 36 E0E C7 H6 SING N N 37 E0E C7 H7 SING N N 38 E0E O9 H8 SING N N 39 E0E C11 H9 SING N N 40 E0E C11 H10 SING N N 41 E0E C11 H11 SING N N 42 E0E C12 H12 SING N N 43 E0E C12 H13 SING N N 44 E0E C12 H14 SING N N 45 E0E C13 H15 SING N N 46 E0E C13 H16 SING N N 47 E0E C14 H17 SING N N 48 E0E C14 H18 SING N N 49 E0E C15 H19 SING N N 50 E0E C15 H20 SING N N 51 E0E C16 H21 SING N N 52 E0E C16 H22 SING N N 53 E0E C17 H23 SING N N 54 E0E C17 H24 SING N N 55 E0E C19 H25 SING N N 56 E0E C20 H26 SING N N 57 E0E C21 H27 SING N N 58 E0E C22 H28 SING N N 59 E0E C24 H29 SING N N 60 E0E C25 H30 SING N N 61 E0E C28 H31 SING N N 62 E0E C28 H32 SING N N 63 E0E C29 H33 SING N N 64 E0E O30 H34 SING N N 65 E0E C31 H35 SING N N 66 E0E C31 H36 SING N N 67 E0E C32 H37 SING N N 68 E0E O33 H38 SING N N 69 E0E C34 H39 SING N N 70 E0E C34 H40 SING N N 71 # 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 E0E InChI InChI 1.03 "InChI=1S/C27H40O3/c1-5-10-22(14-15-23-18-25(28)19-26(29)20(23)2)24-13-9-12-21(17-24)11-7-6-8-16-27(3,4)30/h9,12-15,17,25-26,28-30H,2,5-8,10-11,16,18-19H2,1,3-4H3/b22-14+,23-15-/t25-,26+/m1/s1" E0E InChIKey InChI 1.03 BFVRWKHYESORKD-HAQBNOSQSA-N E0E SMILES_CANONICAL CACTVS 3.385 "CCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2" E0E SMILES CACTVS 3.385 "CCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2" E0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O" E0E SMILES "OpenEye OEToolkits" 2.0.6 "CCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(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 E0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]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 E0E "Create component" 2018-02-08 EBI E0E "Initial release" 2018-05-16 RCSB #