data_HCR # _chem_comp.id HCR _chem_comp.name 7-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,7BETA)-CHOLEST-5-ENE-3,7-DIOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-09 _chem_comp.pdbx_modified_date 2021-03-13 _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 402.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HCR _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 1ZHT _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 HCR C18 C18 C 0 1 N N N 57.368 32.575 28.663 -0.693 0.501 -0.910 C18 HCR 1 HCR C13 C13 C 0 1 N N R 56.655 33.919 28.463 -0.635 0.216 0.592 C13 HCR 2 HCR C12 C12 C 0 1 N N N 57.518 35.090 28.942 0.016 1.382 1.312 C12 HCR 3 HCR C11 C11 C 0 1 N N N 57.748 35.002 30.454 1.377 1.626 0.641 C11 HCR 4 HCR C9 C9 C 0 1 N N S 56.444 34.933 31.265 2.257 0.380 0.679 C9 HCR 5 HCR C10 C10 C 0 1 N N R 56.699 34.807 32.773 3.556 0.646 -0.064 C10 HCR 6 HCR C19 C19 C 0 1 N N N 57.654 33.652 33.073 3.227 1.432 -1.334 C19 HCR 7 HCR C1 C1 C 0 1 N N N 57.303 36.123 33.283 4.487 1.503 0.799 C1 HCR 8 HCR C2 C2 C 0 1 N N N 57.374 36.222 34.813 5.795 1.749 0.045 C2 HCR 9 HCR C3 C3 C 0 1 N N S 55.975 36.113 35.427 6.508 0.417 -0.197 C3 HCR 10 HCR O1 O1 O 0 1 N N N 56.040 36.234 36.849 7.769 0.659 -0.823 O1 HCR 11 HCR C4 C4 C 0 1 N N N 55.367 34.755 35.060 5.647 -0.464 -1.107 C4 HCR 12 HCR C5 C5 C 0 1 N N N 55.401 34.532 33.547 4.280 -0.606 -0.463 C5 HCR 13 HCR C6 C6 C 0 1 N N N 54.233 34.106 32.919 3.799 -1.804 -0.301 C6 HCR 14 HCR C7 C7 C 0 1 N N R 54.139 33.887 31.408 2.457 -2.070 0.317 C7 HCR 15 HCR O2 O2 O 0 1 N N N 53.453 32.661 31.154 1.870 -3.219 -0.296 O2 HCR 16 HCR C8 C8 C 0 1 N N S 55.517 33.825 30.740 1.542 -0.843 0.088 C8 HCR 17 HCR C14 C14 C 0 1 N N S 55.333 33.989 29.229 0.248 -1.033 0.858 C14 HCR 18 HCR C15 C15 C 0 1 N N N 54.512 32.916 28.517 -0.658 -2.164 0.360 C15 HCR 19 HCR C16 C16 C 0 1 N N N 54.738 33.330 27.060 -2.057 -1.749 0.892 C16 HCR 20 HCR C17 C17 C 0 1 N N R 56.081 34.071 27.049 -2.012 -0.207 1.093 C17 HCR 21 HCR C20 C20 C 0 1 N N R 56.992 33.585 25.915 -3.107 0.474 0.270 C20 HCR 22 HCR C21 C21 C 0 1 N N N 58.280 34.411 25.862 -3.065 1.984 0.514 C21 HCR 23 HCR C22 C22 C 0 1 N N N 56.250 33.672 24.579 -4.474 -0.072 0.688 C22 HCR 24 HCR C23 C23 C 0 1 N N N 56.968 32.937 23.445 -5.557 0.515 -0.218 C23 HCR 25 HCR C24 C24 C 0 1 N N N 56.211 33.100 22.122 -6.924 -0.032 0.200 C24 HCR 26 HCR C25 C25 C 0 1 N N N 54.949 32.240 21.999 -8.007 0.556 -0.706 C25 HCR 27 HCR C27 C27 C 0 1 N N N 53.992 32.415 23.179 -7.796 0.063 -2.139 C27 HCR 28 HCR C26 C26 C 0 1 N N N 54.230 32.573 20.689 -9.384 0.109 -0.211 C26 HCR 29 HCR H181 H181 H 0 0 N N N 56.720 31.759 28.309 0.317 0.652 -1.291 H181 HCR 30 HCR H182 H182 H 0 0 N N N 58.308 32.570 28.092 -1.152 -0.345 -1.422 H182 HCR 31 HCR H183 H183 H 0 0 N N N 57.587 32.432 29.731 -1.286 1.398 -1.087 H183 HCR 32 HCR H121 H121 H 0 0 N N N 58.489 35.060 28.426 -0.608 2.271 1.219 H121 HCR 33 HCR H122 H122 H 0 0 N N N 57.008 36.036 28.708 0.160 1.136 2.364 H122 HCR 34 HCR H111 H111 H 0 0 N N N 58.339 34.098 30.665 1.214 1.914 -0.398 H111 HCR 35 HCR H112 H112 H 0 0 N N N 58.311 35.891 30.774 1.888 2.438 1.158 H112 HCR 36 HCR H9 H9 H 0 1 N N N 55.920 35.888 31.108 2.496 0.159 1.719 H9 HCR 37 HCR H191 H191 H 0 0 N N N 57.819 33.584 34.158 2.750 2.374 -1.065 H191 HCR 38 HCR H192 H192 H 0 0 N N N 57.216 32.711 32.710 4.146 1.635 -1.884 H192 HCR 39 HCR H193 H193 H 0 0 N N N 58.614 33.829 32.567 2.552 0.848 -1.959 H193 HCR 40 HCR H11 H11 H 0 1 N N N 58.323 36.214 32.882 4.006 2.458 1.014 H11 HCR 41 HCR H12 H12 H 0 1 N N N 56.687 36.954 32.910 4.698 0.984 1.734 H12 HCR 42 HCR H21 H21 H 0 1 N N N 58.003 35.406 35.199 5.579 2.224 -0.912 H21 HCR 43 HCR H22 H22 H 0 1 N N N 57.817 37.189 35.092 6.438 2.402 0.636 H22 HCR 44 HCR H3 H3 H 0 1 N N N 55.342 36.909 35.007 6.665 -0.089 0.755 H3 HCR 45 HCR HO1 HO1 H 0 1 N N N 55.165 36.164 37.213 8.367 1.212 -0.302 HO1 HCR 46 HCR H41 H41 H 0 1 N N N 55.942 33.958 35.554 5.554 0.002 -2.089 H41 HCR 47 HCR H42 H42 H 0 1 N N N 54.323 34.723 35.405 6.107 -1.446 -1.209 H42 HCR 48 HCR H6 H6 H 0 1 N N N 53.357 33.923 33.524 4.393 -2.645 -0.626 H6 HCR 49 HCR H7 H7 H 0 1 N N N 53.578 34.725 30.969 2.578 -2.249 1.386 H7 HCR 50 HCR HO2 HO2 H 0 1 N N N 53.392 32.520 30.216 2.393 -4.027 -0.200 HO2 HCR 51 HCR H8 H8 H 0 1 N N N 55.974 32.846 30.945 1.347 -0.690 -0.973 H8 HCR 52 HCR H14 H14 H 0 1 N N N 54.870 34.968 29.038 0.449 -1.136 1.924 H14 HCR 53 HCR H151 H151 H 0 0 N N N 54.898 31.906 28.719 -0.657 -2.209 -0.729 H151 HCR 54 HCR H152 H152 H 0 0 N N N 53.449 32.964 28.795 -0.352 -3.120 0.786 H152 HCR 55 HCR H161 H161 H 0 0 N N N 54.783 32.443 26.411 -2.826 -2.008 0.164 H161 HCR 56 HCR H162 H162 H 0 0 N N N 53.930 33.994 26.719 -2.259 -2.244 1.842 H162 HCR 57 HCR H17 H17 H 0 1 N N N 55.875 35.139 26.882 -2.123 0.041 2.149 H17 HCR 58 HCR H20 H20 H 0 1 N N N 57.256 32.534 26.103 -2.944 0.273 -0.789 H20 HCR 59 HCR H211 H211 H 0 0 N N N 58.917 34.046 25.043 -2.117 2.384 0.155 H211 HCR 60 HCR H212 H212 H 0 0 N N N 58.031 35.468 25.689 -3.887 2.461 -0.019 H212 HCR 61 HCR H213 H213 H 0 0 N N N 58.818 34.313 26.816 -3.161 2.182 1.582 H213 HCR 62 HCR H221 H221 H 0 0 N N N 55.250 33.231 24.704 -4.474 -1.159 0.598 H221 HCR 63 HCR H222 H222 H 0 0 N N N 56.151 34.732 24.302 -4.675 0.206 1.723 H222 HCR 64 HCR H231 H231 H 0 0 N N N 57.982 33.350 23.333 -5.557 1.601 -0.128 H231 HCR 65 HCR H232 H232 H 0 0 N N N 57.033 31.867 23.693 -5.356 0.236 -1.253 H232 HCR 66 HCR H241 H241 H 0 0 N N N 55.918 34.156 22.022 -6.924 -1.118 0.110 H241 HCR 67 HCR H242 H242 H 0 0 N N N 56.892 32.829 21.302 -7.125 0.247 1.235 H242 HCR 68 HCR H25 H25 H 0 1 N N N 55.257 31.185 21.961 -7.949 1.644 -0.684 H25 HCR 69 HCR H271 H271 H 0 0 N N N 53.109 31.775 23.034 -6.815 0.382 -2.492 H271 HCR 70 HCR H272 H272 H 0 0 N N N 54.503 32.129 24.111 -7.854 -1.025 -2.161 H272 HCR 71 HCR H273 H273 H 0 0 N N N 53.676 33.467 23.242 -8.568 0.481 -2.785 H273 HCR 72 HCR H261 H261 H 0 0 N N N 53.324 31.956 20.600 -9.535 0.460 0.810 H261 HCR 73 HCR H262 H262 H 0 0 N N N 53.951 33.637 20.684 -10.156 0.527 -0.857 H262 HCR 74 HCR H263 H263 H 0 0 N N N 54.899 32.366 19.841 -9.442 -0.980 -0.233 H263 HCR 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 HCR C18 C13 SING N N 1 HCR C18 H181 SING N N 2 HCR C18 H182 SING N N 3 HCR C18 H183 SING N N 4 HCR C13 C12 SING N N 5 HCR C13 C14 SING N N 6 HCR C13 C17 SING N N 7 HCR C12 C11 SING N N 8 HCR C12 H121 SING N N 9 HCR C12 H122 SING N N 10 HCR C11 C9 SING N N 11 HCR C11 H111 SING N N 12 HCR C11 H112 SING N N 13 HCR C9 C10 SING N N 14 HCR C9 C8 SING N N 15 HCR C9 H9 SING N N 16 HCR C10 C19 SING N N 17 HCR C10 C1 SING N N 18 HCR C10 C5 SING N N 19 HCR C19 H191 SING N N 20 HCR C19 H192 SING N N 21 HCR C19 H193 SING N N 22 HCR C1 C2 SING N N 23 HCR C1 H11 SING N N 24 HCR C1 H12 SING N N 25 HCR C2 C3 SING N N 26 HCR C2 H21 SING N N 27 HCR C2 H22 SING N N 28 HCR C3 O1 SING N N 29 HCR C3 C4 SING N N 30 HCR C3 H3 SING N N 31 HCR O1 HO1 SING N N 32 HCR C4 C5 SING N N 33 HCR C4 H41 SING N N 34 HCR C4 H42 SING N N 35 HCR C5 C6 DOUB N N 36 HCR C6 C7 SING N N 37 HCR C6 H6 SING N N 38 HCR C7 O2 SING N N 39 HCR C7 C8 SING N N 40 HCR C7 H7 SING N N 41 HCR O2 HO2 SING N N 42 HCR C8 C14 SING N N 43 HCR C8 H8 SING N N 44 HCR C14 C15 SING N N 45 HCR C14 H14 SING N N 46 HCR C15 C16 SING N N 47 HCR C15 H151 SING N N 48 HCR C15 H152 SING N N 49 HCR C16 C17 SING N N 50 HCR C16 H161 SING N N 51 HCR C16 H162 SING N N 52 HCR C17 C20 SING N N 53 HCR C17 H17 SING N N 54 HCR C20 C21 SING N N 55 HCR C20 C22 SING N N 56 HCR C20 H20 SING N N 57 HCR C21 H211 SING N N 58 HCR C21 H212 SING N N 59 HCR C21 H213 SING N N 60 HCR C22 C23 SING N N 61 HCR C22 H221 SING N N 62 HCR C22 H222 SING N N 63 HCR C23 C24 SING N N 64 HCR C23 H231 SING N N 65 HCR C23 H232 SING N N 66 HCR C24 C25 SING N N 67 HCR C24 H241 SING N N 68 HCR C24 H242 SING N N 69 HCR C25 C27 SING N N 70 HCR C25 C26 SING N N 71 HCR C25 H25 SING N N 72 HCR C27 H271 SING N N 73 HCR C27 H272 SING N N 74 HCR C27 H273 SING N N 75 HCR C26 H261 SING N N 76 HCR C26 H262 SING N N 77 HCR C26 H263 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 HCR SMILES ACDLabs 10.04 "OC3C=C4C(C2C3C1C(C(C(C)CCCC(C)C)CC1)(C)CC2)(CCC(O)C4)C" HCR 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" HCR InChIKey InChI 1.03 OYXZMSRRJOYLLO-KGZHIOMZSA-N HCR 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" HCR 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" HCR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "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" HCR SMILES "OpenEye OEToolkits" 1.7.6 "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 HCR "SYSTEMATIC NAME" ACDLabs 10.04 "(3beta,7alpha,14beta,17alpha)-cholest-5-ene-3,7-diol" HCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,7R,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 HCR "Create component" 2005-05-09 RCSB HCR "Modify descriptor" 2011-06-04 RCSB HCR "Other modification" 2015-10-02 RCSB HCR "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HCR _pdbx_chem_comp_synonyms.name "(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##