data_90L # _chem_comp.id 90L _chem_comp.name ;(1R,2R,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]e thenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H48 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(1R,2R,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl }vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 460.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90L _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 5YSY _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 90L C2 C1 C 0 1 N N N 13.746 -2.341 -34.406 -1.556 3.828 -1.396 C2 90L 1 90L C3 C2 C 0 1 N N N 13.406 -2.971 -33.271 -1.149 2.768 -0.726 C3 90L 2 90L C4 C3 C 0 1 N N S 12.412 -2.377 -32.284 -2.042 1.838 0.022 C4 90L 3 90L C5 C4 C 0 1 N N R 11.600 -1.163 -32.794 -3.531 2.114 -0.260 C5 90L 4 90L C6 C5 C 0 1 N N N 12.513 -0.247 -33.618 -3.769 3.626 -0.304 C6 90L 5 90L O35 O1 O 0 1 N N N 13.978 -13.612 -30.720 8.514 -2.933 -0.073 O35 90L 6 90L C34 C6 C 0 1 N N N 14.813 -13.287 -31.856 8.197 -1.545 0.050 C34 90L 7 90L C33 C7 C 0 1 N N N 14.462 -11.859 -32.290 6.706 -1.337 -0.219 C33 90L 8 90L C32 C8 C 0 1 N N N 15.007 -10.792 -31.365 6.366 0.149 -0.087 C32 90L 9 90L C27 C9 C 0 1 N N R 14.518 -9.365 -31.747 4.875 0.358 -0.356 C27 90L 10 90L C26 C10 C 0 1 N N R 15.533 -8.532 -32.545 4.550 1.857 -0.325 C26 90L 11 90L O31 O2 O 0 1 N N N 16.611 -8.202 -31.689 4.699 2.352 1.007 O31 90L 12 90L C25 C11 C 0 1 N N N 14.974 -7.150 -32.959 3.105 2.051 -0.787 C25 90L 13 90L C28 C12 C 0 1 N N R 14.153 -8.619 -30.464 4.054 -0.340 0.730 C28 90L 14 90L O30 O3 O 0 1 N N N 12.985 -9.199 -29.873 4.161 -1.756 0.568 O30 90L 15 90L C29 C13 C 0 1 N N N 13.850 -7.145 -30.693 2.612 0.065 0.629 C29 90L 16 90L C24 C14 C 0 1 N N N 14.161 -6.492 -31.835 2.194 1.123 -0.038 C24 90L 17 90L C23 C15 C 0 1 N N N 13.627 -5.101 -32.005 0.757 1.409 -0.047 C23 90L 18 90L C22 C16 C 0 1 N N N 13.968 -4.334 -33.067 0.287 2.481 -0.717 C22 90L 19 90L C7 C17 C 0 1 N N N 12.984 -1.972 -30.903 -1.915 2.065 1.544 C7 90L 20 90L C8 C18 C 0 1 N N N 11.797 -1.191 -30.335 -3.236 1.513 2.120 C8 90L 21 90L C9 C19 C 0 1 N N R 11.172 -0.425 -31.518 -4.264 1.547 0.976 C9 90L 22 90L C10 C20 C 0 1 N N N 10.406 -1.598 -33.678 -3.992 1.426 -1.546 C10 90L 23 90L C1 C21 C 0 1 N N N 13.252 -0.936 -34.787 -3.001 4.231 -1.477 C1 90L 24 90L C12 C22 C 0 1 N N R 9.679 0.021 -31.301 -4.768 0.132 0.682 C12 90L 25 90L C14 C23 C 0 1 N N N 9.605 1.199 -30.318 -5.630 -0.354 1.849 C14 90L 26 90L C15 C24 C 0 1 N N N 8.724 -1.089 -30.854 -3.574 -0.808 0.504 C15 90L 27 90L C16 C25 C 0 1 N N N 7.247 -0.674 -30.816 -4.072 -2.189 0.073 C16 90L 28 90L C17 C26 C 0 1 N N N 6.630 -0.555 -32.185 -2.878 -3.129 -0.105 C17 90L 29 90L C18 C27 C 0 1 N N N 5.100 -0.489 -32.209 -3.376 -4.510 -0.536 C18 90L 30 90L O21 O4 O 0 1 N N N 4.659 0.641 -31.435 -3.980 -4.417 -1.827 O21 90L 31 90L C20 C28 C 0 1 N N N 4.795 -0.266 -33.670 -2.197 -5.482 -0.593 C20 90L 32 90L C19 C29 C 0 1 N N N 4.346 -1.711 -31.691 -4.407 -5.018 0.474 C19 90L 33 90L H1 H1 H 0 1 N N N 14.406 -2.851 -35.092 -0.820 4.434 -1.904 H1 90L 34 90L H2 H2 H 0 1 N N N 11.674 -3.167 -32.082 -1.792 0.805 -0.222 H2 90L 35 90L H3 H3 H 0 1 N N N 13.268 0.179 -32.941 -4.834 3.823 -0.426 H3 90L 36 90L H4 H4 H 0 1 N N N 11.896 0.563 -34.035 -3.420 4.076 0.625 H4 90L 37 90L H5 H5 H 0 1 N N N 14.172 -14.494 -30.426 9.445 -3.140 0.085 H5 90L 38 90L H6 H6 H 0 1 N N N 14.617 -13.989 -32.680 8.436 -1.206 1.058 H6 90L 39 90L H7 H7 H 0 1 N N N 15.874 -13.343 -31.571 8.780 -0.974 -0.673 H7 90L 40 90L H8 H8 H 0 1 N N N 14.874 -11.690 -33.296 6.467 -1.676 -1.227 H8 90L 41 90L H9 H9 H 0 1 N N N 13.367 -11.765 -32.322 6.123 -1.908 0.504 H9 90L 42 90L H10 H10 H 0 1 N N N 14.679 -11.014 -30.339 6.605 0.489 0.920 H10 90L 43 90L H11 H11 H 0 1 N N N 16.106 -10.813 -31.412 6.949 0.720 -0.810 H11 90L 44 90L H12 H12 H 0 1 N N N 13.608 -9.471 -32.355 4.617 -0.055 -1.332 H12 90L 45 90L H13 H13 H 0 1 N N N 15.866 -9.087 -33.434 5.226 2.391 -0.992 H13 90L 46 90L H14 H14 H 0 1 N N N 17.025 -8.999 -31.378 4.508 3.296 1.099 H14 90L 47 90L H15 H15 H 0 1 N N N 15.816 -6.491 -33.220 2.802 3.081 -0.603 H15 90L 48 90L H16 H16 H 0 1 N N N 14.324 -7.279 -33.837 3.036 1.841 -1.855 H16 90L 49 90L H17 H17 H 0 1 N N N 14.999 -8.696 -29.765 4.439 -0.058 1.710 H17 90L 50 90L H18 H18 H 0 1 N N N 12.766 -8.729 -29.077 3.665 -2.265 1.224 H18 90L 51 90L H19 H19 H 0 1 N N N 13.362 -6.593 -29.903 1.876 -0.545 1.131 H19 90L 52 90L H20 H20 H 0 1 N N N 12.953 -4.701 -31.261 0.074 0.761 0.482 H20 90L 53 90L H21 H21 H 0 1 N N N 14.670 -4.723 -33.789 0.970 3.129 -1.246 H21 90L 54 90L H22 H22 H 0 1 N N N 13.224 -2.852 -30.288 -1.064 1.512 1.942 H22 90L 55 90L H23 H23 H 0 1 N N N 13.878 -1.339 -31.002 -1.817 3.128 1.764 H23 90L 56 90L H24 H24 H 0 1 N N N 12.140 -0.485 -29.564 -3.094 0.489 2.464 H24 90L 57 90L H25 H25 H 0 1 N N N 11.061 -1.882 -29.898 -3.574 2.141 2.945 H25 90L 58 90L H26 H26 H 0 1 N N N 11.730 0.523 -31.552 -5.100 2.193 1.243 H26 90L 59 90L H27 H27 H 0 1 N N N 9.741 -2.256 -33.099 -3.748 0.364 -1.498 H27 90L 60 90L H28 H28 H 0 1 N N N 9.847 -0.708 -34.003 -5.069 1.547 -1.658 H28 90L 61 90L H29 H29 H 0 1 N N N 10.781 -2.139 -34.560 -3.486 1.876 -2.401 H29 90L 62 90L H30 H30 H 0 1 N N N 14.118 -0.320 -35.072 -3.078 5.318 -1.446 H30 90L 63 90L H31 H31 H 0 1 N N N 12.564 -1.021 -35.641 -3.429 3.863 -2.410 H31 90L 64 90L H32 H32 H 0 1 N N N 9.316 0.388 -32.272 -5.363 0.141 -0.231 H32 90L 65 90L H33 H33 H 0 1 N N N 8.555 1.496 -30.179 -6.429 0.364 2.034 H33 90L 66 90L H34 H34 H 0 1 N N N 10.031 0.896 -29.350 -6.063 -1.323 1.602 H34 90L 67 90L H35 H35 H 0 1 N N N 10.176 2.049 -30.720 -5.013 -0.449 2.742 H35 90L 68 90L H36 H36 H 0 1 N N N 8.827 -1.933 -31.551 -2.907 -0.407 -0.260 H36 90L 69 90L H37 H37 H 0 1 N N N 9.018 -1.410 -29.844 -3.035 -0.894 1.448 H37 90L 70 90L H38 H38 H 0 1 N N N 7.170 0.301 -30.312 -4.739 -2.589 0.837 H38 90L 71 90L H39 H39 H 0 1 N N N 6.686 -1.428 -30.244 -4.611 -2.102 -0.870 H39 90L 72 90L H40 H40 H 0 1 N N N 6.942 -1.429 -32.776 -2.211 -2.728 -0.869 H40 90L 73 90L H41 H41 H 0 1 N N N 7.017 0.362 -32.654 -2.339 -3.215 0.839 H41 90L 74 90L H42 H42 H 0 1 N N N 4.855 0.493 -30.517 -3.383 -4.100 -2.519 H42 90L 75 90L H43 H43 H 0 1 N N N 3.706 -0.201 -33.812 -1.736 -5.553 0.392 H43 90L 76 90L H44 H44 H 0 1 N N N 5.265 0.671 -34.004 -2.552 -6.466 -0.900 H44 90L 77 90L H45 H45 H 0 1 N N N 5.192 -1.105 -34.260 -1.462 -5.120 -1.312 H45 90L 78 90L H46 H46 H 0 1 N N N 4.578 -1.861 -30.626 -5.248 -4.325 0.515 H46 90L 79 90L H47 H47 H 0 1 N N N 3.264 -1.553 -31.812 -4.762 -6.002 0.167 H47 90L 80 90L H48 H48 H 0 1 N N N 4.653 -2.600 -32.262 -3.947 -5.089 1.459 H48 90L 81 # # 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 90L C1 C2 SING N N 1 90L C1 C6 SING N N 2 90L C2 C3 DOUB N N 3 90L C10 C5 SING N N 4 90L C20 C18 SING N N 5 90L C6 C5 SING N N 6 90L C3 C22 SING N N 7 90L C3 C4 SING N N 8 90L C22 C23 DOUB N E 9 90L C25 C26 SING N N 10 90L C25 C24 SING N N 11 90L C5 C4 SING N N 12 90L C5 C9 SING N N 13 90L C26 C27 SING N N 14 90L C26 O31 SING N N 15 90L C33 C34 SING N N 16 90L C33 C32 SING N N 17 90L C4 C7 SING N N 18 90L C18 C17 SING N N 19 90L C18 C19 SING N N 20 90L C18 O21 SING N N 21 90L C17 C16 SING N N 22 90L C23 C24 SING N N 23 90L C34 O35 SING N N 24 90L C24 C29 DOUB N N 25 90L C27 C32 SING N N 26 90L C27 C28 SING N N 27 90L C9 C12 SING N N 28 90L C9 C8 SING N N 29 90L C12 C15 SING N N 30 90L C12 C14 SING N N 31 90L C7 C8 SING N N 32 90L C15 C16 SING N N 33 90L C29 C28 SING N N 34 90L C28 O30 SING N N 35 90L C2 H1 SING N N 36 90L C4 H2 SING N N 37 90L C6 H3 SING N N 38 90L C6 H4 SING N N 39 90L O35 H5 SING N N 40 90L C34 H6 SING N N 41 90L C34 H7 SING N N 42 90L C33 H8 SING N N 43 90L C33 H9 SING N N 44 90L C32 H10 SING N N 45 90L C32 H11 SING N N 46 90L C27 H12 SING N N 47 90L C26 H13 SING N N 48 90L O31 H14 SING N N 49 90L C25 H15 SING N N 50 90L C25 H16 SING N N 51 90L C28 H17 SING N N 52 90L O30 H18 SING N N 53 90L C29 H19 SING N N 54 90L C23 H20 SING N N 55 90L C22 H21 SING N N 56 90L C7 H22 SING N N 57 90L C7 H23 SING N N 58 90L C8 H24 SING N N 59 90L C8 H25 SING N N 60 90L C9 H26 SING N N 61 90L C10 H27 SING N N 62 90L C10 H28 SING N N 63 90L C10 H29 SING N N 64 90L C1 H30 SING N N 65 90L C1 H31 SING N N 66 90L C12 H32 SING N N 67 90L C14 H33 SING N N 68 90L C14 H34 SING N N 69 90L C14 H35 SING N N 70 90L C15 H36 SING N N 71 90L C15 H37 SING N N 72 90L C16 H38 SING N N 73 90L C16 H39 SING N N 74 90L C17 H40 SING N N 75 90L C17 H41 SING N N 76 90L O21 H42 SING N N 77 90L C20 H43 SING N N 78 90L C20 H44 SING N N 79 90L C20 H45 SING N N 80 90L C19 H46 SING N N 81 90L C19 H47 SING N N 82 90L C19 H48 SING N N 83 # # 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 90L InChI InChI 1.03 "InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h9,11-12,18,20,23-27,30-33H,5-8,10,13-17,19H2,1-4H3/b12-11+/t20-,23+,24-,25-,26-,27-,29-/m1/s1" 90L InChIKey InChI 1.03 FSKKMLBYNCANGG-LIDHDOQTSA-N 90L SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)\C=C\C3=C[C@@H](O)[C@H](CCCO)[C@H](O)C3" 90L SMILES CACTVS 3.385 "C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C=CC3=C[CH](O)[CH](CCCO)[CH](O)C3" 90L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@]1(CCC=C2/C=C/C3=C[C@H]([C@@H]([C@@H](C3)O)CCCO)O)C" 90L SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCCC(C)(C)O)C1CCC2C1(CCC=C2C=CC3=CC(C(C(C3)O)CCCO)O)C" # _pdbx_chem_comp_identifier.comp_id 90L _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{R},2~{R},3~{R})-5-[(~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3~{a},6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-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 90L "Create component" 2017-11-22 PDBJ 90L "Initial release" 2018-04-11 RCSB 90L "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 90L _pdbx_chem_comp_synonyms.name "(1R,2R,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##