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 
# 
