data_HCD # _chem_comp.id HCD _chem_comp.name "(3alpha,8alpha)-cholest-5-ene-3,20-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H46 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 20S-hydroxycholesterol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 402.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HCD _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 3NA1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 HCD C1 C1 C 0 1 N N N 10.789 9.584 16.312 -4.658 1.296 -0.964 C1 HCD 1 HCD O1 O1 O 0 1 N N N 11.838 12.473 14.063 -7.979 0.633 0.664 O1 HCD 2 HCD C2 C2 C 0 1 N N N 10.655 10.832 15.416 -5.975 1.621 -0.256 C2 HCD 3 HCD O2 O2 O 0 1 N N N 11.744 1.359 18.667 2.768 -0.083 1.187 O2 HCD 4 HCD C3 C3 C 0 1 N N S 12.014 11.330 14.915 -6.711 0.323 0.082 C3 HCD 5 HCD C4 C4 C 0 1 N N N 12.718 10.209 14.136 -5.879 -0.493 1.076 C4 HCD 6 HCD C5 C5 C 0 1 N N N 12.787 8.961 14.998 -4.496 -0.705 0.484 C5 HCD 7 HCD C6 C6 C 0 1 N N N 14.000 8.389 15.175 -4.022 -1.915 0.444 C6 HCD 8 HCD C7 C7 C 0 1 N N N 14.234 7.142 16.009 -2.673 -2.247 -0.124 C7 HCD 9 HCD C8 C8 C 0 1 N N S 12.947 6.371 16.304 -1.760 -1.022 -0.006 C8 HCD 10 HCD C9 C9 C 0 1 N N S 11.836 7.348 16.729 -2.447 0.157 -0.710 C9 HCD 11 HCD C10 C10 C 0 1 N N R 11.519 8.406 15.641 -3.755 0.500 -0.017 C10 HCD 12 HCD C11 C11 C 0 1 N N N 10.596 6.593 17.253 -1.550 1.390 -0.756 C11 HCD 13 HCD C12 C12 C 0 1 N N N 10.907 5.501 18.301 -0.180 1.076 -1.377 C12 HCD 14 HCD C13 C13 C 0 1 N N S 11.963 4.497 17.818 0.440 -0.035 -0.552 C13 HCD 15 HCD C14 C14 C 0 1 N N S 13.179 5.323 17.408 -0.454 -1.291 -0.733 C14 HCD 16 HCD C15 C15 C 0 1 N N N 14.308 4.319 17.227 0.429 -2.390 -0.132 C15 HCD 17 HCD C16 C16 C 0 1 N N N 14.015 3.287 18.314 1.841 -2.035 -0.671 C16 HCD 18 HCD C17 C17 C 0 1 N N S 12.650 3.654 18.917 1.818 -0.520 -0.992 C17 HCD 19 HCD C18 C18 C 0 1 N N N 11.442 3.635 16.653 0.474 0.371 0.923 C18 HCD 20 HCD C19 C19 C 0 1 N N N 10.661 7.799 14.515 -3.425 1.389 1.184 C19 HCD 21 HCD C20 C20 C 0 1 N N S 11.934 2.446 19.590 2.912 0.205 -0.206 C20 HCD 22 HCD C21 C21 C 0 1 N N N 10.559 2.806 20.159 2.786 1.714 -0.430 C21 HCD 23 HCD C22 C22 C 0 1 N N N 12.769 1.807 20.717 4.285 -0.269 -0.685 C22 HCD 24 HCD C23 C23 C 0 1 N N N 13.267 2.741 21.830 5.379 0.456 0.101 C23 HCD 25 HCD C24 C24 C 0 1 N N N 14.161 1.996 22.824 6.752 -0.019 -0.379 C24 HCD 26 HCD C25 C25 C 0 1 N N N 14.703 2.910 23.925 7.846 0.706 0.408 C25 HCD 27 HCD C26 C26 C 0 1 N N N 15.784 2.196 24.736 7.769 0.301 1.881 C26 HCD 28 HCD C27 C27 C 0 1 N N N 13.584 3.369 24.848 9.216 0.326 -0.155 C27 HCD 29 HCD H1 H1 H 0 1 N N N 11.358 9.870 17.209 -4.861 0.703 -1.856 H1 HCD 30 HCD H1A H1A H 0 1 N N N 9.776 9.248 16.580 -4.159 2.222 -1.248 H1A HCD 31 HCD HO1 HO1 H 0 1 N N N 12.686 12.774 13.758 -8.502 -0.144 0.904 HO1 HCD 32 HCD H2 H2 H 0 1 N N N 10.033 10.574 14.546 -5.767 2.170 0.663 H2 HCD 33 HCD H2A H2A H 0 1 N N N 10.181 11.634 16.000 -6.597 2.231 -0.910 H2A HCD 34 HCD HO2 HO2 H 0 1 N N N 11.306 0.641 19.109 2.836 -1.023 1.403 HO2 HCD 35 HCD H3 H3 H 0 1 N N N 12.630 11.620 15.779 -6.861 -0.257 -0.828 H3 HCD 36 HCD H4 H4 H 0 1 N N N 12.153 9.990 13.218 -5.796 0.050 2.018 H4 HCD 37 HCD H4A H4A H 0 1 N N N 13.737 10.529 13.872 -6.356 -1.457 1.249 H4A HCD 38 HCD H6 H6 H 0 1 N N N 14.852 8.846 14.695 -4.627 -2.718 0.837 H6 HCD 39 HCD H7 H7 H 0 1 N N N 14.915 6.479 15.456 -2.239 -3.079 0.431 H7 HCD 40 HCD H7A H7A H 0 1 N N N 14.682 7.446 16.967 -2.777 -2.524 -1.173 H7A HCD 41 HCD H8 H8 H 0 1 N N N 12.637 5.846 15.388 -1.582 -0.784 1.042 H8 HCD 42 HCD H9 H9 H 0 1 N N N 12.216 7.935 17.578 -2.668 -0.136 -1.736 H9 HCD 43 HCD H11 H11 H 0 1 N N N 9.927 7.329 17.722 -2.039 2.164 -1.349 H11 HCD 44 HCD H11A H11A H 0 0 N N N 10.110 6.107 16.394 -1.403 1.762 0.258 H11A HCD 45 HCD H12 H12 H 0 1 N N N 11.285 5.991 19.211 -0.307 0.746 -2.408 H12 HCD 46 HCD H12A H12A H 0 0 N N N 9.978 4.952 18.515 0.455 1.962 -1.345 H12A HCD 47 HCD H14 H14 H 0 1 N N N 13.463 6.041 18.191 -0.641 -1.476 -1.790 H14 HCD 48 HCD H15 H15 H 0 1 N N N 14.298 3.869 16.223 0.410 -2.348 0.957 H15 HCD 49 HCD H15A H15A H 0 0 N N N 15.295 4.785 17.361 0.116 -3.372 -0.486 H15A HCD 50 HCD H16 H16 H 0 1 N N N 13.984 2.275 17.883 2.595 -2.245 0.087 H16 HCD 51 HCD H16A H16A H 0 0 N N N 14.796 3.314 19.088 2.051 -2.606 -1.576 H16A HCD 52 HCD H17 H17 H 0 1 N N N 12.671 4.284 19.818 1.951 -0.359 -2.062 H17 HCD 53 HCD H18 H18 H 0 1 N N N 12.226 2.931 16.338 -0.529 0.655 1.245 H18 HCD 54 HCD H18A H18A H 0 0 N N N 10.555 3.073 16.981 0.824 -0.469 1.523 H18A HCD 55 HCD H18B H18B H 0 0 N N N 11.172 4.285 15.808 1.150 1.216 1.052 H18B HCD 56 HCD H19 H19 H 0 1 N N N 11.203 6.961 14.052 -4.347 1.671 1.692 H19 HCD 57 HCD H19A H19A H 0 0 N N N 9.711 7.435 14.934 -2.782 0.843 1.874 H19A HCD 58 HCD H19B H19B H 0 0 N N N 10.456 8.568 13.755 -2.910 2.286 0.840 H19B HCD 59 HCD H21 H21 H 0 1 N N N 10.663 3.637 20.872 3.488 2.237 0.219 H21 HCD 60 HCD H21A H21A H 0 0 N N N 9.891 3.108 19.339 3.012 1.946 -1.471 H21A HCD 61 HCD H21B H21B H 0 0 N N N 10.135 1.931 20.674 1.770 2.032 -0.199 H21B HCD 62 HCD H22 H22 H 0 1 N N N 12.136 1.045 21.195 4.374 -1.344 -0.525 H22 HCD 63 HCD H22A H22A H 0 0 N N N 13.659 1.363 20.247 4.395 -0.050 -1.747 H22A HCD 64 HCD H23 H23 H 0 1 N N N 13.845 3.559 21.375 5.289 1.530 -0.059 H23 HCD 65 HCD H23A H23A H 0 0 N N N 12.398 3.147 22.369 5.269 0.236 1.163 H23A HCD 66 HCD H24 H24 H 0 1 N N N 13.569 1.197 23.295 6.841 -1.093 -0.219 H24 HCD 67 HCD H24A H24A H 0 0 N N N 15.013 1.570 22.274 6.861 0.201 -1.441 H24A HCD 68 HCD H25 H25 H 0 1 N N N 15.146 3.793 23.441 7.703 1.783 0.320 H25 HCD 69 HCD H26 H26 H 0 1 N N N 16.159 2.869 25.521 7.911 -0.776 1.969 H26 HCD 70 HCD H26A H26A H 0 0 N N N 15.358 1.294 25.200 8.548 0.817 2.441 H26A HCD 71 HCD H26B H26B H 0 0 N N N 16.612 1.910 24.071 6.792 0.572 2.282 H26B HCD 72 HCD H27 H27 H 0 1 N N N 13.998 4.023 25.629 9.271 0.615 -1.205 H27 HCD 73 HCD H27A H27A H 0 0 N N N 12.833 3.923 24.266 9.995 0.843 0.405 H27A HCD 74 HCD H27B H27B H 0 0 N N N 13.112 2.492 25.316 9.359 -0.751 -0.067 H27B HCD 75 # # 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 HCD C1 C2 SING N N 1 HCD C1 C10 SING N N 2 HCD O1 C3 SING N N 3 HCD C2 C3 SING N N 4 HCD O2 C20 SING N N 5 HCD C3 C4 SING N N 6 HCD C4 C5 SING N N 7 HCD C5 C6 DOUB N N 8 HCD C5 C10 SING N N 9 HCD C6 C7 SING N N 10 HCD C7 C8 SING N N 11 HCD C8 C9 SING N N 12 HCD C8 C14 SING N N 13 HCD C9 C10 SING N N 14 HCD C9 C11 SING N N 15 HCD C10 C19 SING N N 16 HCD C11 C12 SING N N 17 HCD C12 C13 SING N N 18 HCD C13 C14 SING N N 19 HCD C13 C17 SING N N 20 HCD C13 C18 SING N N 21 HCD C14 C15 SING N N 22 HCD C15 C16 SING N N 23 HCD C16 C17 SING N N 24 HCD C17 C20 SING N N 25 HCD C20 C21 SING N N 26 HCD C20 C22 SING N N 27 HCD C22 C23 SING N N 28 HCD C23 C24 SING N N 29 HCD C24 C25 SING N N 30 HCD C25 C26 SING N N 31 HCD C25 C27 SING N N 32 HCD C1 H1 SING N N 33 HCD C1 H1A SING N N 34 HCD O1 HO1 SING N N 35 HCD C2 H2 SING N N 36 HCD C2 H2A SING N N 37 HCD O2 HO2 SING N N 38 HCD C3 H3 SING N N 39 HCD C4 H4 SING N N 40 HCD C4 H4A SING N N 41 HCD C6 H6 SING N N 42 HCD C7 H7 SING N N 43 HCD C7 H7A SING N N 44 HCD C8 H8 SING N N 45 HCD C9 H9 SING N N 46 HCD C11 H11 SING N N 47 HCD C11 H11A SING N N 48 HCD C12 H12 SING N N 49 HCD C12 H12A SING N N 50 HCD C14 H14 SING N N 51 HCD C15 H15 SING N N 52 HCD C15 H15A SING N N 53 HCD C16 H16 SING N N 54 HCD C16 H16A SING N N 55 HCD C17 H17 SING N N 56 HCD C18 H18 SING N N 57 HCD C18 H18A SING N N 58 HCD C18 H18B SING N N 59 HCD C19 H19 SING N N 60 HCD C19 H19A SING N N 61 HCD C19 H19B SING N N 62 HCD C21 H21 SING N N 63 HCD C21 H21A SING N N 64 HCD C21 H21B SING N N 65 HCD C22 H22 SING N N 66 HCD C22 H22A SING N N 67 HCD C23 H23 SING N N 68 HCD C23 H23A SING N N 69 HCD C24 H24 SING N N 70 HCD C24 H24A SING N N 71 HCD C25 H25 SING N N 72 HCD C26 H26 SING N N 73 HCD C26 H26A SING N N 74 HCD C26 H26B SING N N 75 HCD C27 H27 SING N N 76 HCD C27 H27A SING N N 77 HCD C27 H27B SING N N 78 # # 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 HCD SMILES ACDLabs 12.01 "OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C" HCD SMILES_CANONICAL CACTVS 3.370 "CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" HCD SMILES CACTVS 3.370 "CC(C)CCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C" HCD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O" HCD SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O" HCD InChI InChI 1.03 "InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1" HCD InChIKey InChI 1.03 MCKLJFJEQRYRQT-APGJSSKUSA-N # # 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 HCD "SYSTEMATIC NAME" ACDLabs 12.01 "(3alpha,8alpha)-cholest-5-ene-3,20-diol" HCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 HCD "Create component" 2010-06-02 RCSB HCD "Modify descriptor" 2011-06-04 RCSB HCD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HCD _pdbx_chem_comp_synonyms.name 20S-hydroxycholesterol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##