data_5JK # _chem_comp.id 5JK _chem_comp.name 7alpha-hydroxycholesterol _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 "(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-02 _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 402.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5JK _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 5DLT _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 5JK C18 C1 C 0 1 N N N 29.606 -4.231 31.253 0.717 0.676 0.875 C18 5JK 1 5JK C13 C2 C 0 1 N N R 28.628 -4.114 30.063 0.658 0.044 -0.517 C13 5JK 2 5JK C12 C3 C 0 1 N N N 27.399 -5.010 30.229 0.011 1.009 -1.493 C12 5JK 3 5JK C11 C4 C 0 1 N N N 27.757 -6.491 30.175 -1.348 1.411 -0.899 C11 5JK 4 5JK C9 C5 C 0 1 N N S 28.587 -6.915 28.929 -2.234 0.195 -0.641 C9 5JK 5 5JK C10 C6 C 0 1 N N R 29.051 -8.369 29.014 -3.531 0.635 0.018 C10 5JK 6 5JK C19 C7 C 0 1 N N N 30.035 -8.649 30.172 -3.196 1.695 1.070 C19 5JK 7 5JK C1 C8 C 0 1 N N N 27.783 -9.236 29.104 -4.457 1.272 -1.022 C1 5JK 8 5JK C2 C9 C 0 1 N N N 28.011 -10.696 28.795 -5.764 1.694 -0.346 C2 5JK 9 5JK C3 C10 C 0 1 N N S 28.467 -10.780 27.361 -6.483 0.460 0.201 C3 5JK 10 5JK O1 O1 O 0 1 N N N 28.589 -12.134 26.969 -7.742 0.848 0.753 O1 5JK 11 5JK C4 C11 C 0 1 N N N 29.773 -10.060 27.138 -5.625 -0.188 1.292 C4 5JK 12 5JK C5 C12 C 0 1 N N N 29.850 -8.704 27.772 -4.252 -0.482 0.712 C5 5JK 13 5JK C6 C13 C 0 1 N N N 30.643 -7.791 27.160 -3.769 -1.682 0.850 C6 5JK 14 5JK C7 C14 C 0 1 N N S 30.350 -6.321 27.286 -2.429 -2.091 0.313 C7 5JK 15 5JK O2 O2 O 0 1 N N N 29.400 -6.113 26.230 -2.589 -2.663 -0.986 O2 5JK 16 5JK C8 C15 C 0 1 N N S 29.749 -5.955 28.642 -1.523 -0.857 0.222 C8 5JK 17 5JK C14 C16 C 0 1 N N S 29.260 -4.509 28.719 -0.230 -1.229 -0.481 C14 5JK 18 5JK C15 C17 C 0 1 N N N 30.259 -3.403 28.448 0.674 -2.216 0.266 C15 5JK 19 5JK C16 C18 C 0 1 N N N 29.569 -2.164 29.008 2.073 -1.942 -0.352 C16 5JK 20 5JK C17 C19 C 0 1 N N R 28.315 -2.634 29.752 2.033 -0.491 -0.902 C17 5JK 21 5JK C20 C20 C 0 1 N N R 27.912 -1.663 30.885 3.138 0.350 -0.260 C20 5JK 22 5JK C21 C21 C 0 1 N N N 26.767 -2.214 31.739 3.060 1.784 -0.787 C21 5JK 23 5JK C22 C22 C 0 1 N N N 27.485 -0.299 30.331 4.503 -0.248 -0.609 C22 5JK 24 5JK C23 C23 C 0 1 N N N 27.460 0.813 31.386 5.600 0.517 0.133 C23 5JK 25 5JK C24 C24 C 0 1 N N N 27.409 2.181 30.708 6.964 -0.081 -0.216 C24 5JK 26 5JK C25 C25 C 0 1 N N N 26.942 3.303 31.630 8.062 0.683 0.527 C25 5JK 27 5JK C27 C26 C 0 1 N N N 26.584 4.532 30.799 7.901 0.472 2.033 C27 5JK 28 5JK C26 C27 C 0 1 N N N 27.972 3.623 32.719 9.432 0.168 0.083 C26 5JK 29 5JK H1 H1 H 0 1 N N N 29.093 -3.935 32.180 -0.294 0.895 1.218 H1 5JK 30 5JK H2 H2 H 0 1 N N N 29.953 -5.271 31.342 1.193 -0.018 1.569 H2 5JK 31 5JK H3 H3 H 0 1 N N N 30.469 -3.570 31.085 1.294 1.599 0.831 H3 5JK 32 5JK H4 H4 H 0 1 N N N 26.931 -4.794 31.201 0.639 1.892 -1.613 H4 5JK 33 5JK H5 H5 H 0 1 N N N 26.686 -4.788 29.421 -0.133 0.522 -2.457 H5 5JK 34 5JK H6 H6 H 0 1 N N N 26.822 -7.070 30.177 -1.183 1.936 0.042 H6 5JK 35 5JK H7 H7 H 0 1 N N N 28.341 -6.735 31.075 -1.857 2.079 -1.594 H7 5JK 36 5JK H8 H8 H 0 1 N N N 27.907 -6.851 28.067 -2.474 -0.264 -1.600 H8 5JK 37 5JK H9 H9 H 0 1 N N N 29.543 -8.433 31.132 -2.713 2.545 0.588 H9 5JK 38 5JK H10 H10 H 0 1 N N N 30.341 -9.705 30.146 -4.113 2.026 1.557 H10 5JK 39 5JK H11 H11 H 0 1 N N N 30.922 -8.008 30.062 -2.523 1.268 1.814 H11 5JK 40 5JK H12 H12 H 0 1 N N N 27.044 -8.843 28.390 -3.972 2.147 -1.453 H12 5JK 41 5JK H13 H13 H 0 1 N N N 27.383 -9.158 30.126 -4.671 0.549 -1.809 H13 5JK 42 5JK H14 H14 H 0 1 N N N 27.076 -11.260 28.927 -5.544 2.378 0.473 H14 5JK 43 5JK H15 H15 H 0 1 N N N 28.784 -11.106 29.461 -6.403 2.193 -1.074 H15 5JK 44 5JK H16 H16 H 0 1 N N N 27.704 -10.293 26.736 -6.645 -0.255 -0.606 H16 5JK 45 5JK H17 H17 H 0 1 N N N 27.763 -12.581 27.112 -8.338 1.267 0.117 H17 5JK 46 5JK H18 H18 H 0 1 N N N 30.582 -10.680 27.552 -5.529 0.494 2.137 H18 5JK 47 5JK H19 H19 H 0 1 N N N 29.920 -9.942 26.054 -6.091 -1.117 1.621 H19 5JK 48 5JK H21 H21 H 0 1 N N N 31.491 -8.121 26.578 -4.360 -2.418 1.375 H21 5JK 49 5JK H23 H23 H 0 1 N N N 31.266 -5.737 27.115 -1.978 -2.825 0.981 H23 5JK 50 5JK H24 H24 H 0 1 N N N 29.138 -5.200 26.214 -3.155 -3.447 -1.004 H24 5JK 51 5JK H25 H25 H 0 1 N N N 30.518 -6.103 29.414 -1.313 -0.469 1.218 H25 5JK 52 5JK H26 H26 H 0 1 N N N 28.467 -4.408 27.963 -0.435 -1.578 -1.493 H26 5JK 53 5JK H27 H27 H 0 1 N N N 31.209 -3.594 28.968 0.677 -2.004 1.335 H27 5JK 54 5JK H28 H28 H 0 1 N N N 30.446 -3.296 27.369 0.363 -3.243 0.076 H28 5JK 55 5JK H29 H29 H 0 1 N N N 30.243 -1.640 29.701 2.843 -2.027 0.414 H29 5JK 56 5JK H30 H30 H 0 1 N N N 29.288 -1.487 28.188 2.269 -2.647 -1.160 H30 5JK 57 5JK H31 H31 H 0 1 N N N 27.491 -2.630 29.023 2.143 -0.495 -1.987 H31 5JK 58 5JK H32 H32 H 0 1 N N N 28.787 -1.513 31.535 3.010 0.353 0.823 H32 5JK 59 5JK H33 H33 H 0 1 N N N 26.517 -1.490 32.529 2.088 2.210 -0.538 H33 5JK 60 5JK H34 H34 H 0 1 N N N 25.885 -2.383 31.104 3.848 2.383 -0.329 H34 5JK 61 5JK H35 H35 H 0 1 N N N 27.077 -3.165 32.198 3.189 1.781 -1.869 H35 5JK 62 5JK H36 H36 H 0 1 N N N 28.190 -0.010 29.538 4.526 -1.297 -0.313 H36 5JK 63 5JK H37 H37 H 0 1 N N N 26.475 -0.397 29.906 4.669 -0.170 -1.684 H37 5JK 64 5JK H38 H38 H 0 1 N N N 26.572 0.690 32.023 5.576 1.565 -0.163 H38 5JK 65 5JK H39 H39 H 0 1 N N N 28.367 0.748 32.005 5.434 0.439 1.208 H39 5JK 66 5JK H40 H40 H 0 1 N N N 28.418 2.427 30.345 6.988 -1.130 0.080 H40 5JK 67 5JK H41 H41 H 0 1 N N N 26.717 2.121 29.855 7.131 -0.004 -1.291 H41 5JK 68 5JK H42 H42 H 0 1 N N N 26.024 2.962 32.132 7.982 1.746 0.299 H42 5JK 69 5JK H43 H43 H 0 1 N N N 26.247 5.340 31.465 6.925 0.839 2.350 H43 5JK 70 5JK H44 H44 H 0 1 N N N 27.469 4.865 30.237 7.981 -0.591 2.261 H44 5JK 71 5JK H45 H45 H 0 1 N N N 25.778 4.277 30.096 8.683 1.016 2.562 H45 5JK 72 5JK H46 H46 H 0 1 N N N 27.592 4.435 33.356 9.547 0.319 -0.991 H46 5JK 73 5JK H47 H47 H 0 1 N N N 28.147 2.727 33.332 10.214 0.713 0.612 H47 5JK 74 5JK H48 H48 H 0 1 N N N 28.916 3.937 32.250 9.512 -0.895 0.310 H48 5JK 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 5JK O2 C7 SING N N 1 5JK O1 C3 SING N N 2 5JK C4 C3 SING N N 3 5JK C4 C5 SING N N 4 5JK C6 C7 SING N N 5 5JK C6 C5 DOUB N N 6 5JK C7 C8 SING N N 7 5JK C3 C2 SING N N 8 5JK C5 C10 SING N N 9 5JK C15 C14 SING N N 10 5JK C15 C16 SING N N 11 5JK C8 C14 SING N N 12 5JK C8 C9 SING N N 13 5JK C14 C13 SING N N 14 5JK C2 C1 SING N N 15 5JK C9 C10 SING N N 16 5JK C9 C11 SING N N 17 5JK C16 C17 SING N N 18 5JK C10 C1 SING N N 19 5JK C10 C19 SING N N 20 5JK C17 C13 SING N N 21 5JK C17 C20 SING N N 22 5JK C13 C12 SING N N 23 5JK C13 C18 SING N N 24 5JK C11 C12 SING N N 25 5JK C22 C20 SING N N 26 5JK C22 C23 SING N N 27 5JK C24 C23 SING N N 28 5JK C24 C25 SING N N 29 5JK C27 C25 SING N N 30 5JK C20 C21 SING N N 31 5JK C25 C26 SING N N 32 5JK C18 H1 SING N N 33 5JK C18 H2 SING N N 34 5JK C18 H3 SING N N 35 5JK C12 H4 SING N N 36 5JK C12 H5 SING N N 37 5JK C11 H6 SING N N 38 5JK C11 H7 SING N N 39 5JK C9 H8 SING N N 40 5JK C19 H9 SING N N 41 5JK C19 H10 SING N N 42 5JK C19 H11 SING N N 43 5JK C1 H12 SING N N 44 5JK C1 H13 SING N N 45 5JK C2 H14 SING N N 46 5JK C2 H15 SING N N 47 5JK C3 H16 SING N N 48 5JK O1 H17 SING N N 49 5JK C4 H18 SING N N 50 5JK C4 H19 SING N N 51 5JK C6 H21 SING N N 52 5JK C7 H23 SING N N 53 5JK O2 H24 SING N N 54 5JK C8 H25 SING N N 55 5JK C14 H26 SING N N 56 5JK C15 H27 SING N N 57 5JK C15 H28 SING N N 58 5JK C16 H29 SING N N 59 5JK C16 H30 SING N N 60 5JK C17 H31 SING N N 61 5JK C20 H32 SING N N 62 5JK C21 H33 SING N N 63 5JK C21 H34 SING N N 64 5JK C21 H35 SING N N 65 5JK C22 H36 SING N N 66 5JK C22 H37 SING N N 67 5JK C23 H38 SING N N 68 5JK C23 H39 SING N N 69 5JK C24 H40 SING N N 70 5JK C24 H41 SING N N 71 5JK C25 H42 SING N N 72 5JK C27 H43 SING N N 73 5JK C27 H44 SING N N 74 5JK C27 H45 SING N N 75 5JK C26 H46 SING N N 76 5JK C26 H47 SING N N 77 5JK C26 H48 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 5JK SMILES ACDLabs 12.01 "CC34CCC2C1(CCC(O)CC1=CC(C2C3CCC4C(C)CCCC(C)C)O)C" 5JK InChI InChI 1.03 "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" 5JK InChIKey InChI 1.03 OYXZMSRRJOYLLO-RVOWOUOISA-N 5JK SMILES_CANONICAL CACTVS 3.385 "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" 5JK SMILES CACTVS 3.385 "CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C" 5JK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C" 5JK SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)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 5JK "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol" 5JK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-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 5JK "Create component" 2015-10-02 EBI 5JK "Initial release" 2016-04-13 RCSB 5JK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5JK _pdbx_chem_comp_synonyms.name "(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##