data_B0B # _chem_comp.id B0B _chem_comp.name "(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H42 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-31 _chem_comp.pdbx_modified_date 2018-02-02 _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 398.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0B _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 5OWD _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 B0B C4 C1 C 0 1 N N N -35.332 19.495 -5.447 -4.634 0.178 0.223 C4 B0B 1 B0B C5 C2 C 0 1 N N N -36.820 19.502 -5.708 -6.003 0.054 -0.416 C5 B0B 2 B0B C6 C3 C 0 1 N N S -37.529 20.744 -5.199 -6.299 1.350 -1.177 C6 B0B 3 B0B C7 C4 C 0 1 N N N -34.661 18.334 -5.238 -3.722 -0.813 0.137 C7 B0B 4 B0B C8 C5 C 0 1 N N N -33.581 20.902 -6.494 -3.723 1.445 2.118 C8 B0B 5 B0B C10 C6 C 0 1 N N N -33.274 18.250 -4.965 -2.409 -0.656 0.767 C10 B0B 6 B0B C11 C7 C 0 1 N N N -32.530 17.140 -4.875 -1.508 -1.635 0.683 C11 B0B 7 B0B C12 C8 C 0 1 N N S -31.063 17.202 -4.508 -0.149 -1.531 1.308 C12 B0B 8 B0B C13 C9 C 0 1 N N S -30.201 16.832 -5.753 0.861 -1.714 0.140 C13 B0B 9 B0B C14 C10 C 0 1 N N N -30.607 15.402 -6.194 0.726 -3.131 -0.365 C14 B0B 10 B0B C15 C11 C 0 1 N N N -32.111 15.233 -6.452 -0.655 -3.257 -1.030 C15 B0B 11 B0B C1 C12 C 0 1 N N N -36.807 21.991 -5.673 -6.225 2.542 -0.221 C1 B0B 12 B0B C2 C13 C 0 1 N N N -35.355 22.028 -5.199 -4.786 2.722 0.273 C2 B0B 13 B0B C3 C14 C 0 1 N N N -34.663 20.802 -5.723 -4.344 1.438 0.938 C3 B0B 14 B0B O9 O1 O 0 1 N N N -37.590 20.687 -3.759 -7.608 1.279 -1.746 O9 B0B 15 B0B C16 C15 C 0 1 N N N -32.959 15.753 -5.280 -1.788 -2.940 -0.049 C16 B0B 16 B0B C17 C16 C 0 1 N N S -28.782 16.944 -5.089 2.186 -1.290 0.756 C17 B0B 17 B0B C18 C17 C 0 1 N N N -28.871 18.246 -4.242 1.812 -0.227 1.822 C18 B0B 18 B0B C19 C18 C 0 1 N N N -30.378 18.466 -3.952 0.259 -0.157 1.844 C19 B0B 19 B0B C20 C19 C 0 1 N N S -27.447 16.829 -5.936 3.096 -0.677 -0.310 C20 B0B 20 B0B C21 C20 C 0 1 N N N -27.228 17.980 -6.933 4.421 -0.258 0.331 C21 B0B 21 B0B C22 C21 C 0 1 N N N -26.241 16.634 -5.021 3.364 -1.709 -1.407 C22 B0B 22 B0B C23 C22 C 0 1 N N N -26.018 17.886 -7.877 5.331 0.355 -0.735 C23 B0B 23 B0B O24 O2 O 0 1 N N N -27.594 15.630 -6.717 2.459 0.469 -0.879 O24 B0B 24 B0B C25 C23 C 0 1 N N N -26.378 17.170 -9.145 6.636 0.767 -0.104 C25 B0B 25 B0B C26 C24 C 0 1 N N N -26.268 17.528 -10.413 7.067 1.998 -0.235 C26 B0B 26 B0B C27 C25 C 0 1 N N N -26.745 16.627 -11.505 6.332 2.962 -1.130 C27 B0B 27 B0B C28 C26 C 0 1 N N N -25.666 18.818 -10.887 8.297 2.448 0.510 C28 B0B 28 B0B C29 C27 C 0 1 N N N -30.438 17.830 -6.917 0.500 -0.750 -0.993 C29 B0B 29 B0B H1 H1 H 0 1 N N N -36.981 19.432 -6.794 -6.011 -0.788 -1.108 H1 B0B 30 B0B H2 H2 H 0 1 N N N -37.262 18.624 -5.214 -6.756 -0.098 0.357 H2 B0B 31 B0B H3 H3 H 0 1 N N N -38.550 20.755 -5.609 -5.565 1.479 -1.972 H3 B0B 32 B0B H4 H4 H 0 1 N N N -35.222 17.412 -5.283 -3.960 -1.721 -0.396 H4 B0B 33 B0B H5 H5 H 0 1 N N N -33.189 21.875 -6.751 -3.419 0.514 2.573 H5 B0B 34 B0B H6 H6 H 0 1 N N N -33.096 20.010 -6.862 -3.524 2.381 2.618 H6 B0B 35 B0B H7 H7 H 0 1 N N N -32.758 19.186 -4.812 -2.171 0.252 1.301 H7 B0B 36 B0B H8 H8 H 0 1 N N N -30.890 16.406 -3.769 -0.016 -2.298 2.071 H8 B0B 37 B0B H9 H9 H 0 1 N N N -30.310 14.698 -5.402 1.509 -3.341 -1.094 H9 B0B 38 B0B H10 H10 H 0 1 N N N -30.067 15.159 -7.121 0.800 -3.829 0.469 H10 B0B 39 B0B H11 H11 H 0 1 N N N -32.380 15.792 -7.360 -0.707 -2.567 -1.873 H11 B0B 40 B0B H12 H12 H 0 1 N N N -32.328 14.165 -6.601 -0.780 -4.275 -1.398 H12 B0B 41 B0B H13 H13 H 0 1 N N N -37.331 22.875 -5.281 -6.547 3.445 -0.738 H13 B0B 42 B0B H14 H14 H 0 1 N N N -36.822 22.013 -6.773 -6.880 2.360 0.631 H14 B0B 43 B0B H15 H15 H 0 1 N N N -35.322 22.034 -4.100 -4.132 2.938 -0.572 H15 B0B 44 B0B H16 H16 H 0 1 N N N -34.859 22.930 -5.586 -4.744 3.543 0.989 H16 B0B 45 B0B H17 H17 H 0 1 N N N -38.032 21.460 -3.429 -7.727 0.548 -2.368 H17 B0B 46 B0B H18 H18 H 0 1 N N N -34.016 15.778 -5.584 -1.876 -3.752 0.672 H18 B0B 47 B0B H19 H19 H 0 1 N N N -32.840 15.075 -4.422 -2.724 -2.846 -0.600 H19 B0B 48 B0B H20 H20 H 0 1 N N N -28.734 16.121 -4.361 2.674 -2.143 1.227 H20 B0B 49 B0B H21 H21 H 0 1 N N N -28.314 18.128 -3.301 2.187 -0.529 2.800 H21 B0B 50 B0B H22 H22 H 0 1 N N N -28.462 19.097 -4.806 2.227 0.743 1.545 H22 B0B 51 B0B H23 H23 H 0 1 N N N -30.746 19.366 -4.466 -0.101 0.636 1.188 H23 B0B 52 B0B H24 H24 H 0 1 N N N -30.557 18.562 -2.871 -0.107 -0.015 2.860 H24 B0B 53 B0B H25 H25 H 0 1 N N N -27.118 18.905 -6.348 4.230 0.477 1.112 H25 B0B 54 B0B H26 H26 H 0 1 N N N -28.129 18.048 -7.560 4.907 -1.132 0.765 H26 B0B 55 B0B H27 H27 H 0 1 N N N -26.438 15.805 -4.326 2.420 -2.007 -1.863 H27 B0B 56 B0B H28 H28 H 0 1 N N N -25.354 16.401 -5.628 4.012 -1.272 -2.166 H28 B0B 57 B0B H29 H29 H 0 1 N N N -26.062 17.557 -4.449 3.849 -2.583 -0.973 H29 B0B 58 B0B H30 H30 H 0 1 N N N -25.210 17.337 -7.372 5.522 -0.380 -1.517 H30 B0B 59 B0B H31 H31 H 0 1 N N N -25.674 18.902 -8.123 4.845 1.229 -1.169 H31 B0B 60 B0B H32 H32 H 0 1 N N N -27.732 14.889 -6.138 2.259 1.166 -0.239 H32 B0B 61 B0B H33 H33 H 0 1 N N N -26.802 16.188 -8.996 7.217 0.049 0.455 H33 B0B 62 B0B H34 H34 H 0 1 N N N -27.168 15.711 -11.067 5.517 3.425 -0.573 H34 B0B 63 B0B H35 H35 H 0 1 N N N -27.518 17.142 -12.094 7.021 3.734 -1.475 H35 B0B 64 B0B H36 H36 H 0 1 N N N -25.900 16.364 -12.158 5.928 2.426 -1.988 H36 B0B 65 B0B H37 H37 H 0 1 N N N -25.345 19.414 -10.020 9.180 2.267 -0.104 H37 B0B 66 B0B H38 H38 H 0 1 N N N -24.797 18.604 -11.527 8.219 3.513 0.730 H38 B0B 67 B0B H39 H39 H 0 1 N N N -26.415 19.382 -11.462 8.383 1.890 1.442 H39 B0B 68 B0B H40 H40 H 0 1 N N N -30.148 18.842 -6.598 1.233 -0.840 -1.794 H40 B0B 69 B0B H41 H41 H 0 1 N N N -29.832 17.532 -7.785 -0.490 -0.995 -1.377 H41 B0B 70 B0B H42 H42 H 0 1 N N N -31.503 17.824 -7.194 0.500 0.272 -0.614 H42 B0B 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 B0B C27 C26 SING N N 1 B0B C28 C26 SING N N 2 B0B C26 C25 DOUB N N 3 B0B C25 C23 SING N N 4 B0B C23 C21 SING N N 5 B0B C21 C20 SING N N 6 B0B C29 C13 SING N N 7 B0B O24 C20 SING N N 8 B0B C8 C3 DOUB N N 9 B0B C15 C14 SING N N 10 B0B C15 C16 SING N N 11 B0B C14 C13 SING N N 12 B0B C20 C17 SING N N 13 B0B C20 C22 SING N N 14 B0B C13 C17 SING N N 15 B0B C13 C12 SING N N 16 B0B C3 C4 SING N N 17 B0B C3 C2 SING N N 18 B0B C5 C4 SING N N 19 B0B C5 C6 SING N N 20 B0B C1 C2 SING N N 21 B0B C1 C6 SING N N 22 B0B C4 C7 DOUB N Z 23 B0B C16 C11 SING N N 24 B0B C7 C10 SING N N 25 B0B C6 O9 SING N N 26 B0B C17 C18 SING N N 27 B0B C10 C11 DOUB N E 28 B0B C11 C12 SING N N 29 B0B C12 C19 SING N N 30 B0B C18 C19 SING N N 31 B0B C5 H1 SING N N 32 B0B C5 H2 SING N N 33 B0B C6 H3 SING N N 34 B0B C7 H4 SING N N 35 B0B C8 H5 SING N N 36 B0B C8 H6 SING N N 37 B0B C10 H7 SING N N 38 B0B C12 H8 SING N N 39 B0B C14 H9 SING N N 40 B0B C14 H10 SING N N 41 B0B C15 H11 SING N N 42 B0B C15 H12 SING N N 43 B0B C1 H13 SING N N 44 B0B C1 H14 SING N N 45 B0B C2 H15 SING N N 46 B0B C2 H16 SING N N 47 B0B O9 H17 SING N N 48 B0B C16 H18 SING N N 49 B0B C16 H19 SING N N 50 B0B C17 H20 SING N N 51 B0B C18 H21 SING N N 52 B0B C18 H22 SING N N 53 B0B C19 H23 SING N N 54 B0B C19 H24 SING N N 55 B0B C21 H25 SING N N 56 B0B C21 H26 SING N N 57 B0B C22 H27 SING N N 58 B0B C22 H28 SING N N 59 B0B C22 H29 SING N N 60 B0B C23 H30 SING N N 61 B0B C23 H31 SING N N 62 B0B O24 H32 SING N N 63 B0B C25 H33 SING N N 64 B0B C27 H34 SING N N 65 B0B C27 H35 SING N N 66 B0B C27 H36 SING N N 67 B0B C28 H37 SING N N 68 B0B C28 H38 SING N N 69 B0B C28 H39 SING N N 70 B0B C29 H40 SING N N 71 B0B C29 H41 SING N N 72 B0B C29 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 B0B InChI InChI 1.03 "InChI=1S/C27H42O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h8,11-12,23-25,28-29H,3,6-7,9-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1" B0B InChIKey InChI 1.03 LZELNYSXHKHQKY-LBRHRNEPSA-N B0B SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C" B0B SMILES CACTVS 3.385 "CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C" B0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)C" B0B SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)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 B0B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B0B "Create component" 2017-08-31 EBI B0B "Initial release" 2018-02-07 RCSB #