data_YSE # _chem_comp.id YSE _chem_comp.name "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H42 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-08 _chem_comp.pdbx_modified_date 2015-11-13 _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 402.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YSE _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 5AWK _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 YSE O2 O1 O 0 1 N N N 9.669 -1.234 27.169 -5.871 -3.198 -2.146 O2 YSE 1 YSE C23 C1 C 0 1 N N N 10.945 -0.606 27.008 -4.996 -2.461 -1.290 C23 YSE 2 YSE C22 C2 C 0 1 N N N 11.063 0.559 27.983 -5.798 -1.405 -0.527 C22 YSE 3 YSE C21 C3 C 0 1 N N S 12.364 1.321 27.774 -4.888 -0.705 0.484 C21 YSE 4 YSE C24 C4 C 0 1 N N N 13.045 1.536 29.120 -5.717 0.260 1.334 C24 YSE 5 YSE C25 C5 C 0 1 N N N 14.067 0.455 29.390 -6.697 -0.534 2.199 C25 YSE 6 YSE C19 C6 C 0 1 N N R 12.101 2.653 27.085 -3.803 0.075 -0.261 C19 YSE 7 YSE C20 C7 C 0 1 N N N 11.148 3.506 27.910 -4.454 1.158 -1.124 C20 YSE 8 YSE C17 C8 C 0 1 N N R 13.404 3.399 26.813 -2.858 0.727 0.750 C17 YSE 9 YSE C16 C9 C 0 1 N N N 14.284 2.678 25.787 -2.240 -0.348 1.681 C16 YSE 10 YSE C15 C10 C 0 1 N N N 14.918 3.753 24.899 -0.697 -0.218 1.535 C15 YSE 11 YSE C10 C11 C 0 1 N N S 14.546 5.052 25.593 -0.523 1.231 1.073 C10 YSE 12 YSE C11 C12 C 0 1 N N R 13.200 4.791 26.226 -1.675 1.361 0.035 C11 YSE 13 YSE C18 C13 C 0 1 N N N 12.091 4.773 25.175 -1.332 0.531 -1.204 C18 YSE 14 YSE C12 C14 C 0 1 N N N 12.962 5.918 27.215 -1.769 2.816 -0.363 C12 YSE 15 YSE C13 C15 C 0 1 N N N 12.806 7.229 26.443 -0.498 3.162 -1.157 C13 YSE 16 YSE C14 C16 C 0 1 N N N 13.941 7.540 25.459 0.767 2.924 -0.335 C14 YSE 17 YSE C8 C17 C 0 1 N N N 14.469 6.298 24.773 0.734 1.551 0.320 C8 YSE 18 YSE C7 C18 C 0 1 N N N 14.849 6.317 23.488 1.747 0.696 0.230 C7 YSE 19 YSE C6 C19 C 0 1 N N N 14.758 7.557 22.723 2.956 1.064 -0.523 C6 YSE 20 YSE C5 C20 C 0 1 N N N 14.315 7.550 21.460 3.924 0.171 -0.703 C5 YSE 21 YSE C C21 C 0 1 N N N 14.223 8.845 20.683 5.229 0.572 -1.353 C YSE 22 YSE C4 C22 C 0 1 N N N 13.894 6.256 20.798 3.742 -1.261 -0.257 C4 YSE 23 YSE C3 C23 C 0 1 N N R 14.396 6.145 19.356 4.897 -1.631 0.683 C3 YSE 24 YSE O O2 O 0 1 N N N 13.679 5.101 18.688 4.889 -3.040 0.922 O YSE 25 YSE C2 C24 C 0 1 N N N 14.240 7.443 18.613 6.199 -1.232 0.028 C2 YSE 26 YSE C9 C25 C 0 1 N N N 13.667 7.492 17.425 7.155 -2.109 -0.151 C9 YSE 27 YSE C1 C26 C 0 1 N N R 14.753 8.698 19.257 6.380 0.199 -0.411 C1 YSE 28 YSE O1 O3 O 0 1 N N N 16.183 8.674 19.277 6.369 1.056 0.732 O1 YSE 29 YSE H1 H1 H 0 1 N N N 9.594 -1.961 26.562 -5.429 -3.886 -2.662 H1 YSE 30 YSE H2 H2 H 0 1 N N N 11.742 -1.337 27.211 -4.523 -3.141 -0.581 H2 YSE 31 YSE H3 H3 H 0 1 N N N 11.043 -0.234 25.978 -4.228 -1.971 -1.890 H3 YSE 32 YSE H4 H4 H 0 1 N N N 10.217 1.244 27.828 -6.194 -0.671 -1.229 H4 YSE 33 YSE H5 H5 H 0 1 N N N 11.036 0.170 29.012 -6.623 -1.886 -0.001 H5 YSE 34 YSE H6 H6 H 0 1 N N N 13.027 0.719 27.136 -4.422 -1.449 1.130 H6 YSE 35 YSE H7 H7 H 0 1 N N N 13.549 2.514 29.116 -5.054 0.841 1.975 H7 YSE 36 YSE H8 H8 H 0 1 N N N 12.285 1.518 29.915 -6.272 0.934 0.681 H8 YSE 37 YSE H9 H9 H 0 1 N N N 14.542 0.634 30.366 -7.342 0.155 2.744 H9 YSE 38 YSE H10 H10 H 0 1 N N N 13.569 -0.526 29.399 -7.306 -1.176 1.562 H10 YSE 39 YSE H11 H11 H 0 1 N N N 14.833 0.470 28.601 -6.141 -1.149 2.907 H11 YSE 40 YSE H12 H12 H 0 1 N N N 11.621 2.446 26.117 -3.239 -0.607 -0.898 H12 YSE 41 YSE H13 H13 H 0 1 N N N 10.218 2.947 28.092 -5.018 1.839 -0.486 H13 YSE 42 YSE H14 H14 H 0 1 N N N 11.619 3.756 28.872 -3.681 1.713 -1.655 H14 YSE 43 YSE H15 H15 H 0 1 N N N 10.918 4.432 27.363 -5.127 0.693 -1.844 H15 YSE 44 YSE H16 H16 H 0 1 N N N 13.963 3.490 27.756 -3.391 1.475 1.337 H16 YSE 45 YSE H17 H17 H 0 1 N N N 13.671 1.998 25.177 -2.535 -0.163 2.714 H17 YSE 46 YSE H18 H18 H 0 1 N N N 15.068 2.103 26.301 -2.563 -1.342 1.372 H18 YSE 47 YSE H19 H19 H 0 1 N N N 14.502 3.718 23.881 -0.202 -0.380 2.493 H19 YSE 48 YSE H20 H20 H 0 1 N N N 16.010 3.631 24.853 -0.322 -0.911 0.783 H20 YSE 49 YSE H21 H21 H 0 1 N N N 15.272 5.220 26.402 -0.669 1.921 1.903 H21 YSE 50 YSE H22 H22 H 0 1 N N N 11.125 4.581 25.664 -1.325 -0.527 -0.942 H22 YSE 51 YSE H23 H23 H 0 1 N N N 12.056 5.746 24.663 -2.079 0.709 -1.978 H23 YSE 52 YSE H24 H24 H 0 1 N N N 12.294 3.979 24.441 -0.349 0.821 -1.575 H24 YSE 53 YSE H25 H25 H 0 1 N N N 12.046 5.717 27.791 -2.649 2.973 -0.986 H25 YSE 54 YSE H26 H26 H 0 1 N N N 13.818 5.993 27.902 -1.831 3.440 0.528 H26 YSE 55 YSE H27 H27 H 0 1 N N N 12.752 8.050 27.173 -0.460 2.544 -2.054 H27 YSE 56 YSE H28 H28 H 0 1 N N N 11.865 7.181 25.875 -0.538 4.212 -1.451 H28 YSE 57 YSE H29 H29 H 0 1 N N N 14.765 8.016 26.010 1.637 2.990 -0.988 H29 YSE 58 YSE H30 H30 H 0 1 N N N 13.564 8.233 24.693 0.840 3.688 0.440 H30 YSE 59 YSE H31 H31 H 0 1 N N N 15.221 5.418 23.020 1.683 -0.270 0.710 H31 YSE 60 YSE H32 H32 H 0 1 N N N 15.051 8.490 23.181 3.057 2.059 -0.930 H32 YSE 61 YSE H33 H33 H 0 1 N N N 14.813 9.614 21.203 5.344 0.044 -2.299 H33 YSE 62 YSE H34 H34 H 0 1 N N N 13.170 9.159 20.639 5.233 1.648 -1.532 H34 YSE 63 YSE H35 H35 H 0 1 N N N 12.795 6.203 20.794 2.794 -1.363 0.271 H35 YSE 64 YSE H36 H36 H 0 1 N N N 14.300 5.414 21.379 3.750 -1.919 -1.126 H36 YSE 65 YSE H37 H37 H 0 1 N N N 15.466 5.890 19.387 4.785 -1.099 1.628 H37 YSE 66 YSE H38 H38 H 0 1 N N N 13.785 4.287 19.166 5.594 -3.343 1.510 H38 YSE 67 YSE H39 H39 H 0 1 N N N 13.298 6.587 16.966 8.083 -1.810 -0.616 H39 YSE 68 YSE H40 H40 H 0 1 N N N 13.567 8.437 16.912 7.016 -3.132 0.167 H40 YSE 69 YSE H41 H41 H 0 1 N N N 14.407 9.561 18.670 7.329 0.303 -0.937 H41 YSE 70 YSE H42 H42 H 0 1 N N N 16.508 9.468 19.685 7.067 0.865 1.374 H42 YSE 71 # 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 YSE C9 C2 DOUB N N 1 YSE C2 C1 SING N N 2 YSE C2 C3 SING N N 3 YSE O C3 SING N N 4 YSE C1 O1 SING N N 5 YSE C1 C SING N N 6 YSE C3 C4 SING N N 7 YSE C C5 SING N N 8 YSE C4 C5 SING N N 9 YSE C5 C6 DOUB N N 10 YSE C6 C7 SING N N 11 YSE C7 C8 DOUB N E 12 YSE C8 C14 SING N N 13 YSE C8 C10 SING N N 14 YSE C15 C10 SING N N 15 YSE C15 C16 SING N N 16 YSE C18 C11 SING N N 17 YSE C14 C13 SING N N 18 YSE C10 C11 SING N N 19 YSE C16 C17 SING N N 20 YSE C11 C17 SING N N 21 YSE C11 C12 SING N N 22 YSE C13 C12 SING N N 23 YSE C17 C19 SING N N 24 YSE C23 O2 SING N N 25 YSE C23 C22 SING N N 26 YSE C19 C21 SING N N 27 YSE C19 C20 SING N N 28 YSE C21 C22 SING N N 29 YSE C21 C24 SING N N 30 YSE C24 C25 SING N N 31 YSE O2 H1 SING N N 32 YSE C23 H2 SING N N 33 YSE C23 H3 SING N N 34 YSE C22 H4 SING N N 35 YSE C22 H5 SING N N 36 YSE C21 H6 SING N N 37 YSE C24 H7 SING N N 38 YSE C24 H8 SING N N 39 YSE C25 H9 SING N N 40 YSE C25 H10 SING N N 41 YSE C25 H11 SING N N 42 YSE C19 H12 SING N N 43 YSE C20 H13 SING N N 44 YSE C20 H14 SING N N 45 YSE C20 H15 SING N N 46 YSE C17 H16 SING N N 47 YSE C16 H17 SING N N 48 YSE C16 H18 SING N N 49 YSE C15 H19 SING N N 50 YSE C15 H20 SING N N 51 YSE C10 H21 SING N N 52 YSE C18 H22 SING N N 53 YSE C18 H23 SING N N 54 YSE C18 H24 SING N N 55 YSE C12 H25 SING N N 56 YSE C12 H26 SING N N 57 YSE C13 H27 SING N N 58 YSE C13 H28 SING N N 59 YSE C14 H29 SING N N 60 YSE C14 H30 SING N N 61 YSE C7 H31 SING N N 62 YSE C6 H32 SING N N 63 YSE C H33 SING N N 64 YSE C H34 SING N N 65 YSE C4 H35 SING N N 66 YSE C4 H36 SING N N 67 YSE C3 H37 SING N N 68 YSE O H38 SING N N 69 YSE C9 H39 SING N N 70 YSE C9 H40 SING N N 71 YSE C1 H41 SING N N 72 YSE O1 H42 SING N N 73 # 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 YSE InChI InChI 1.03 "InChI=1S/C26H42O3/c1-5-20(12-14-27)17(2)22-10-11-23-21(7-6-13-26(22,23)4)9-8-19-15-24(28)18(3)25(29)16-19/h8-9,17,20,22-25,27-29H,3,5-7,10-16H2,1-2,4H3/b21-9+/t17-,20+,22-,23+,24-,25-,26-/m1/s1" YSE InChIKey InChI 1.03 MJSNOTROAGEHAK-HSPXBGPKSA-N YSE SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3" YSE SMILES CACTVS 3.385 "CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3" YSE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C" YSE SMILES "OpenEye OEToolkits" 1.9.2 "CCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C" # 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 YSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-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 YSE "Create component" 2015-07-08 PDBJ YSE "Initial release" 2015-11-18 RCSB #