data_YSL # _chem_comp.id YSL _chem_comp.name "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-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 "C30 H50 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 458.716 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YSL _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 5AWJ _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 YSL O33 O1 O 0 1 N N N 16.343 -20.503 -26.970 -4.111 -3.938 -2.676 O33 YSL 1 YSL C26 C1 C 0 1 N N N 17.162 -21.624 -26.631 -3.437 -2.984 -1.853 C26 YSL 2 YSL C25 C2 C 0 1 N N N 17.558 -22.367 -27.900 -4.389 -1.831 -1.525 C25 YSL 3 YSL C20 C3 C 0 1 N N S 18.806 -23.216 -27.694 -3.712 -0.876 -0.540 C20 YSL 4 YSL C21 C4 C 0 1 N N N 19.482 -23.479 -29.031 -4.707 0.205 -0.112 C21 YSL 5 YSL C22 C5 C 0 1 N N N 20.343 -22.287 -29.424 -5.854 -0.438 0.670 C22 YSL 6 YSL C23 C6 C 0 1 N N N 21.489 -22.699 -30.334 -6.849 0.643 1.097 C23 YSL 7 YSL C24 C7 C 0 1 N N N 21.698 -21.670 -31.436 -7.996 -0.000 1.879 C24 YSL 8 YSL C31 C8 C 0 1 N N N 22.700 -20.609 -31.002 -8.991 1.081 2.306 C31 YSL 9 YSL C32 C9 C 0 1 N N N 24.115 -21.061 -31.282 -10.138 0.438 3.088 C32 YSL 10 YSL C18 C10 C 0 1 N N R 18.490 -24.524 -26.986 -2.504 -0.221 -1.212 C18 YSL 11 YSL C19 C11 C 0 1 N N N 17.575 -25.397 -27.832 -2.980 0.654 -2.374 C19 YSL 12 YSL C17 C12 C 0 1 N N R 19.770 -25.271 -26.635 -1.760 0.645 -0.193 C17 YSL 13 YSL C13 C13 C 0 1 N N R 19.513 -26.615 -25.977 -0.477 1.190 -0.800 C13 YSL 14 YSL C34 C14 C 0 1 N N N 18.435 -26.481 -24.907 0.090 0.167 -1.786 C34 YSL 15 YSL C12 C15 C 0 1 N N N 19.183 -27.749 -26.927 -0.519 2.543 -1.471 C12 YSL 16 YSL C11 C16 C 0 1 N N N 19.052 -29.051 -26.142 0.867 2.798 -2.087 C11 YSL 17 YSL C10 C17 C 0 1 N N N 20.251 -29.363 -25.242 1.970 2.771 -1.032 C10 YSL 18 YSL C9 C18 C 0 1 N N N 20.737 -28.127 -24.520 1.841 1.537 -0.149 C9 YSL 19 YSL C14 C19 C 0 1 N N S 20.862 -26.903 -25.365 0.476 1.302 0.424 C14 YSL 20 YSL C15 C20 C 0 1 N N N 21.295 -25.593 -24.734 0.241 -0.046 1.110 C15 YSL 21 YSL C16 C21 C 0 1 N N N 20.660 -24.532 -25.635 -1.301 -0.217 1.013 C16 YSL 22 YSL C8 C22 C 0 1 N N N 21.025 -28.140 -23.208 2.865 0.727 0.095 C8 YSL 23 YSL C7 C23 C 0 1 N N N 20.864 -29.382 -22.455 4.183 1.008 -0.495 C7 YSL 24 YSL C6 C24 C 0 1 N N N 20.551 -29.407 -21.153 5.179 0.142 -0.340 C6 YSL 25 YSL C5 C25 C 0 1 N N N 20.388 -30.742 -20.459 6.572 0.477 -0.822 C5 YSL 26 YSL C4 C26 C 0 1 N N R 21.051 -30.769 -19.087 7.545 0.332 0.354 C4 YSL 27 YSL O31 O2 O 0 1 N N N 22.466 -30.800 -19.254 7.319 1.381 1.297 O31 YSL 28 YSL C3 C27 C 0 1 N N N 20.687 -29.545 -18.310 7.306 -1.006 1.016 C3 YSL 29 YSL C33 C28 C 0 1 N N N 20.170 -29.658 -17.103 8.287 -1.860 1.169 C33 YSL 30 YSL C2 C29 C 0 1 N N R 20.931 -28.209 -18.951 5.912 -1.341 1.498 C2 YSL 31 YSL O32 O3 O 0 1 N N N 20.361 -27.174 -18.151 5.883 -2.685 1.982 O32 YSL 32 YSL C1 C30 C 0 1 N N N 20.350 -28.132 -20.364 4.940 -1.193 0.327 C1 YSL 33 YSL H1 H1 H 0 1 N N N 16.096 -20.040 -26.178 -3.566 -4.698 -2.924 H1 YSL 34 YSL H2 H2 H 0 1 N N N 16.601 -22.301 -25.970 -3.115 -3.464 -0.929 H2 YSL 35 YSL H3 H3 H 0 1 N N N 18.067 -21.273 -26.114 -2.567 -2.597 -2.384 H3 YSL 36 YSL H4 H4 H 0 1 N N N 17.754 -21.633 -28.695 -4.637 -1.293 -2.440 H4 YSL 37 YSL H5 H5 H 0 1 N N N 16.728 -23.022 -28.202 -5.300 -2.228 -1.079 H5 YSL 38 YSL H6 H6 H 0 1 N N N 19.505 -22.647 -27.064 -3.382 -1.433 0.337 H6 YSL 39 YSL H7 H7 H 0 1 N N N 18.714 -23.643 -29.801 -4.201 0.935 0.519 H7 YSL 40 YSL H8 H8 H 0 1 N N N 20.116 -24.374 -28.949 -5.104 0.703 -0.997 H8 YSL 41 YSL H9 H9 H 0 1 N N N 20.757 -21.830 -28.513 -6.360 -1.168 0.038 H9 YSL 42 YSL H10 H10 H 0 1 N N N 19.716 -21.552 -29.950 -5.456 -0.936 1.554 H10 YSL 43 YSL H11 H11 H 0 1 N N N 21.256 -23.673 -30.789 -6.343 1.373 1.729 H11 YSL 44 YSL H12 H12 H 0 1 N N N 22.410 -22.783 -29.739 -7.246 1.141 0.213 H12 YSL 45 YSL H13 H13 H 0 1 N N N 20.737 -21.186 -31.665 -8.502 -0.730 1.247 H13 YSL 46 YSL H14 H14 H 0 1 N N N 22.077 -22.177 -32.336 -7.598 -0.498 2.763 H14 YSL 47 YSL H15 H15 H 0 1 N N N 22.502 -19.679 -31.555 -8.485 1.811 2.938 H15 YSL 48 YSL H16 H16 H 0 1 N N N 22.587 -20.426 -29.923 -9.388 1.579 1.422 H16 YSL 49 YSL H17 H17 H 0 1 N N N 24.820 -20.280 -30.961 -9.740 -0.060 3.973 H17 YSL 50 YSL H18 H18 H 0 1 N N N 24.319 -21.990 -30.729 -10.847 1.208 3.392 H18 YSL 51 YSL H19 H19 H 0 1 N N N 24.235 -21.243 -32.360 -10.644 -0.292 2.457 H19 YSL 52 YSL H20 H20 H 0 1 N N N 17.965 -24.287 -26.049 -1.835 -0.994 -1.590 H20 YSL 53 YSL H21 H21 H 0 1 N N N 17.364 -26.334 -27.297 -2.119 1.121 -2.853 H21 YSL 54 YSL H22 H22 H 0 1 N N N 16.632 -24.863 -28.023 -3.510 0.038 -3.100 H22 YSL 55 YSL H23 H23 H 0 1 N N N 18.067 -25.625 -28.789 -3.649 1.427 -1.996 H23 YSL 56 YSL H24 H24 H 0 1 N N N 20.344 -25.436 -27.559 -2.397 1.462 0.145 H24 YSL 57 YSL H25 H25 H 0 1 N N N 18.692 -25.654 -24.228 -0.573 0.086 -2.647 H25 YSL 58 YSL H26 H26 H 0 1 N N N 17.467 -26.274 -25.386 1.077 0.489 -2.117 H26 YSL 59 YSL H27 H27 H 0 1 N N N 18.368 -27.418 -24.334 0.171 -0.804 -1.296 H27 YSL 60 YSL H28 H28 H 0 1 N N N 19.987 -27.849 -27.671 -1.278 2.544 -2.254 H28 YSL 61 YSL H29 H29 H 0 1 N N N 18.234 -27.533 -27.439 -0.744 3.314 -0.735 H29 YSL 62 YSL H30 H30 H 0 1 N N N 18.154 -28.984 -25.510 1.071 2.030 -2.834 H30 YSL 63 YSL H31 H31 H 0 1 N N N 18.935 -29.876 -26.860 0.865 3.773 -2.574 H31 YSL 64 YSL H32 H32 H 0 1 N N N 19.954 -30.118 -24.499 2.941 2.758 -1.527 H32 YSL 65 YSL H33 H33 H 0 1 N N N 21.069 -29.760 -25.861 1.896 3.664 -0.412 H33 YSL 66 YSL H34 H34 H 0 1 N N N 21.561 -27.126 -26.184 0.177 2.123 1.076 H34 YSL 67 YSL H35 H35 H 0 1 N N N 22.391 -25.502 -24.732 0.753 -0.846 0.574 H35 YSL 68 YSL H36 H36 H 0 1 N N N 20.918 -25.510 -23.704 0.564 -0.012 2.150 H36 YSL 69 YSL H37 H37 H 0 1 N N N 21.442 -23.971 -26.168 -1.776 0.137 1.928 H37 YSL 70 YSL H38 H38 H 0 1 N N N 20.056 -23.837 -25.033 -1.552 -1.264 0.841 H38 YSL 71 YSL H39 H39 H 0 1 N N N 21.371 -27.243 -22.716 2.730 -0.138 0.727 H39 YSL 72 YSL H40 H40 H 0 1 N N N 21.003 -30.321 -22.971 4.341 1.918 -1.054 H40 YSL 73 YSL H41 H41 H 0 1 N N N 19.314 -30.948 -20.336 6.858 -0.208 -1.621 H41 YSL 74 YSL H42 H42 H 0 1 N N N 20.842 -31.524 -21.086 6.595 1.502 -1.192 H42 YSL 75 YSL H43 H43 H 0 1 N N N 20.710 -31.662 -18.542 8.571 0.380 -0.012 H43 YSL 76 YSL H44 H44 H 0 1 N N N 22.886 -30.817 -18.402 7.901 1.350 2.068 H44 YSL 77 YSL H45 H45 H 0 1 N N N 19.908 -28.773 -16.543 9.279 -1.610 0.822 H45 YSL 78 YSL H46 H46 H 0 1 N N N 20.009 -30.636 -16.674 8.105 -2.812 1.644 H46 YSL 79 YSL H47 H47 H 0 1 N N N 22.018 -28.055 -19.023 5.628 -0.658 2.299 H47 YSL 80 YSL H48 H48 H 0 1 N N N 20.719 -27.219 -17.272 6.486 -2.851 2.720 H48 YSL 81 YSL H49 H49 H 0 1 N N N 20.840 -27.306 -20.901 3.916 -1.240 0.696 H49 YSL 82 YSL H50 H50 H 0 1 N N N 19.271 -27.932 -20.289 5.111 -1.997 -0.390 H50 YSL 83 # 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 YSL C24 C31 SING N N 1 YSL C24 C23 SING N N 2 YSL C32 C31 SING N N 3 YSL C23 C22 SING N N 4 YSL C22 C21 SING N N 5 YSL C21 C20 SING N N 6 YSL C25 C20 SING N N 7 YSL C25 C26 SING N N 8 YSL C19 C18 SING N N 9 YSL C20 C18 SING N N 10 YSL C18 C17 SING N N 11 YSL O33 C26 SING N N 12 YSL C12 C11 SING N N 13 YSL C12 C13 SING N N 14 YSL C17 C13 SING N N 15 YSL C17 C16 SING N N 16 YSL C11 C10 SING N N 17 YSL C13 C14 SING N N 18 YSL C13 C34 SING N N 19 YSL C16 C15 SING N N 20 YSL C14 C15 SING N N 21 YSL C14 C9 SING N N 22 YSL C10 C9 SING N N 23 YSL C9 C8 DOUB N E 24 YSL C8 C7 SING N N 25 YSL C7 C6 DOUB N N 26 YSL C6 C5 SING N N 27 YSL C6 C1 SING N N 28 YSL C5 C4 SING N N 29 YSL C1 C2 SING N N 30 YSL O31 C4 SING N N 31 YSL C4 C3 SING N N 32 YSL C2 C3 SING N N 33 YSL C2 O32 SING N N 34 YSL C3 C33 DOUB N N 35 YSL O33 H1 SING N N 36 YSL C26 H2 SING N N 37 YSL C26 H3 SING N N 38 YSL C25 H4 SING N N 39 YSL C25 H5 SING N N 40 YSL C20 H6 SING N N 41 YSL C21 H7 SING N N 42 YSL C21 H8 SING N N 43 YSL C22 H9 SING N N 44 YSL C22 H10 SING N N 45 YSL C23 H11 SING N N 46 YSL C23 H12 SING N N 47 YSL C24 H13 SING N N 48 YSL C24 H14 SING N N 49 YSL C31 H15 SING N N 50 YSL C31 H16 SING N N 51 YSL C32 H17 SING N N 52 YSL C32 H18 SING N N 53 YSL C32 H19 SING N N 54 YSL C18 H20 SING N N 55 YSL C19 H21 SING N N 56 YSL C19 H22 SING N N 57 YSL C19 H23 SING N N 58 YSL C17 H24 SING N N 59 YSL C34 H25 SING N N 60 YSL C34 H26 SING N N 61 YSL C34 H27 SING N N 62 YSL C12 H28 SING N N 63 YSL C12 H29 SING N N 64 YSL C11 H30 SING N N 65 YSL C11 H31 SING N N 66 YSL C10 H32 SING N N 67 YSL C10 H33 SING N N 68 YSL C14 H34 SING N N 69 YSL C15 H35 SING N N 70 YSL C15 H36 SING N N 71 YSL C16 H37 SING N N 72 YSL C16 H38 SING N N 73 YSL C8 H39 SING N N 74 YSL C7 H40 SING N N 75 YSL C5 H41 SING N N 76 YSL C5 H42 SING N N 77 YSL C4 H43 SING N N 78 YSL O31 H44 SING N N 79 YSL C33 H45 SING N N 80 YSL C33 H46 SING N N 81 YSL C2 H47 SING N N 82 YSL O32 H48 SING N N 83 YSL C1 H49 SING N N 84 YSL C1 H50 SING N N 85 # 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 YSL InChI InChI 1.03 "InChI=1S/C30H50O3/c1-5-6-7-8-10-24(16-18-31)21(2)26-14-15-27-25(11-9-17-30(26,27)4)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,31-33H,3,5-11,14-20H2,1-2,4H3/b25-13+/t21-,24+,26-,27+,28-,29-,30-/m1/s1" YSL InChIKey InChI 1.03 JUQILRKVRIIJNO-FJOOTJEJSA-N YSL SMILES_CANONICAL CACTVS 3.385 "CCCCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O)C3" YSL SMILES CACTVS 3.385 "CCCCCC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3" YSL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCC[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" YSL SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCC(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 YSL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-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 YSL "Create component" 2015-07-08 PDBJ YSL "Initial release" 2015-11-18 RCSB #