data_CLR # _chem_comp.id CLR _chem_comp.name CHOLESTEROL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H46 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-05-16 _chem_comp.pdbx_modified_date 2026-08-14 _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 386.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CLR _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 1LRI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 CLR C1 C1 C 0 1 N N N N N N 7.375 11.573 2.719 -4.587 1.270 -0.860 C1 CLR 1 CLR C2 C2 C 0 1 N N N N N N 7.708 12.020 1.294 -5.898 1.538 -0.118 C2 CLR 2 CLR C3 C3 C 0 1 N N S N N N 6.704 11.477 0.256 -6.592 0.211 0.195 C3 CLR 3 CLR C4 C4 C 0 1 N N N N N N 5.290 11.925 0.686 -5.720 -0.611 1.148 C4 CLR 4 CLR C5 C5 C 0 1 N N N N N N 4.910 11.585 2.121 -4.343 -0.767 0.524 C5 CLR 5 CLR C6 C6 C 0 1 N N N N N N 3.730 10.985 2.364 -3.838 -1.962 0.438 C6 CLR 6 CLR C7 C7 C 0 1 N N N N N N 3.282 10.583 3.776 -2.492 -2.240 -0.164 C7 CLR 7 CLR C8 C8 C 0 1 N N S N N N 4.135 11.297 4.864 -1.610 -0.995 -0.027 C8 CLR 8 CLR C9 C9 C 0 1 N N S N N N 5.646 11.220 4.495 -2.342 0.185 -0.681 C9 CLR 9 CLR C10 C10 C 0 1 N N R N N N 5.956 11.983 3.184 -3.645 0.472 0.046 C10 CLR 10 CLR C11 C11 C 0 1 N N N N N N 6.562 11.606 5.668 -1.479 1.444 -0.707 C11 CLR 11 CLR C12 C12 C 0 1 N N N N N N 6.230 10.865 6.976 -0.114 1.186 -1.363 C12 CLR 12 CLR C13 C13 C 0 1 N N R N N N 4.747 11.133 7.362 0.552 0.068 -0.584 C13 CLR 13 CLR C14 C14 C 0 1 N N S N N N 3.901 10.577 6.172 -0.312 -1.206 -0.786 C14 CLR 14 CLR C15 C15 C 0 1 N N N N N N 2.423 10.515 6.686 0.612 -2.298 -0.235 C15 CLR 15 CLR C16 C16 C 0 1 N N N N N N 2.603 10.254 8.244 2.004 -1.889 -0.790 C16 CLR 16 CLR C17 C17 C 0 1 N N R N N N 4.184 10.213 8.492 1.934 -0.366 -1.065 C17 CLR 17 CLR C18 C18 C 0 1 N N N N N N 4.427 12.609 7.643 0.604 0.430 0.902 C18 CLR 18 CLR C19 C19 C 0 1 N N N N N N 5.904 13.519 3.455 -3.315 1.333 1.266 C19 CLR 19 CLR C20 C20 C 0 1 N N R N N N 4.485 10.635 9.927 3.023 0.365 -0.277 C20 CLR 20 CLR C21 C21 C 0 1 N N N N N N 5.984 10.768 10.284 2.965 1.861 -0.595 C21 CLR 21 CLR C22 C22 C 0 1 N N N N N N 3.880 9.480 10.796 4.394 -0.187 -0.672 C22 CLR 22 CLR C23 C23 C 0 1 N N N N N N 3.871 9.810 12.292 5.473 0.455 0.204 C23 CLR 23 CLR C24 C24 C 0 1 N N N N N N 2.942 8.704 12.917 6.844 -0.097 -0.190 C24 CLR 24 CLR C25 C25 C 0 1 N N N N N N 2.687 9.037 14.404 7.923 0.545 0.685 C25 CLR 25 CLR C26 C26 C 0 1 N N N N N N 4.072 9.088 15.104 7.719 0.119 2.140 C26 CLR 26 CLR C27 C27 C 0 1 N N N N N N 1.649 8.119 15.096 9.304 0.088 0.209 C27 CLR 27 CLR O1 O1 O 0 1 N N N N N N 7.001 11.833 -1.087 -7.857 0.469 0.809 O1 CLR 28 CLR H11 1H1 H 0 1 N N N N N N 7.453 10.477 2.766 -4.791 0.699 -1.765 H11 CLR 29 CLR H12 2H1 H 0 1 N N N N N N 8.109 12.023 3.404 -4.119 2.218 -1.125 H12 CLR 30 CLR H21 1H2 H 0 1 N N N N N N 7.695 13.119 1.257 -5.687 2.065 0.813 H21 CLR 31 CLR H22 2H2 H 0 1 N N N N N N 8.714 11.657 1.036 -6.549 2.150 -0.741 H22 CLR 32 CLR H3 H3 H 0 1 N N N N N N 6.727 10.380 0.335 -6.744 -0.346 -0.730 H3 CLR 33 CLR H41 1H4 H 0 1 N N N N N N 5.228 13.017 0.567 -5.633 -0.094 2.104 H41 CLR 34 CLR H42 2H4 H 0 1 N N N N N N 4.562 11.442 0.018 -6.167 -1.593 1.300 H42 CLR 35 CLR H6 H6 H 0 1 N N N N N N 3.072 10.778 1.533 -4.413 -2.793 0.819 H6 CLR 36 CLR H71 1H7 H 0 1 N N N N N N 2.226 10.860 3.909 -2.025 -3.076 0.357 H71 CLR 37 CLR H72 2H7 H 0 1 N N N N N N 3.393 9.495 3.891 -2.609 -2.489 -1.219 H72 CLR 38 CLR H8 H8 H 0 1 N N N N N N 3.826 12.350 4.946 -1.417 -0.783 1.025 H8 CLR 39 CLR H9 H9 H 0 1 N N N N N N 5.851 10.160 4.284 -2.575 -0.083 -1.711 H9 CLR 40 CLR H111 1H11 H 0 0 N N N N N N 7.601 11.373 5.390 -2.000 2.221 -1.267 H111 CLR 41 CLR H112 2H11 H 0 0 N N N N N N 6.463 12.687 5.846 -1.322 1.788 0.315 H112 CLR 42 CLR H121 1H12 H 0 0 N N N N N N 6.383 9.785 6.834 -0.252 0.883 -2.401 H121 CLR 43 CLR H122 2H12 H 0 0 N N N N N N 6.889 11.226 7.779 0.498 2.087 -1.316 H122 CLR 44 CLR H14 H14 H 0 1 N N N N N N 4.221 9.535 6.025 -0.514 -1.364 -1.845 H14 CLR 45 CLR H151 1H15 H 0 0 N N N N N N 1.899 11.464 6.501 0.613 -2.289 0.855 H151 CLR 46 CLR H152 2H15 H 0 0 N N N N N N 1.871 9.692 6.208 0.319 -3.278 -0.613 H152 CLR 47 CLR H161 1H16 H 0 0 N N N N N N 2.144 11.067 8.825 2.778 -2.101 -0.053 H161 CLR 48 CLR H162 2H16 H 0 0 N N N N N N 2.144 9.295 8.529 2.210 -2.427 -1.716 H162 CLR 49 CLR H17 H17 H 0 1 N N N N N N 4.538 9.185 8.329 2.041 -0.169 -2.131 H17 CLR 50 CLR H181 1H18 H 0 0 N N N N N N 3.364 12.710 7.907 -0.409 0.590 1.272 H181 CLR 51 CLR H182 2H18 H 0 0 N N N N N N 5.048 12.966 8.478 1.071 -0.382 1.458 H182 CLR 52 CLR H183 3H18 H 0 0 N N N N N N 4.640 13.208 6.745 1.187 1.342 1.033 H183 CLR 53 CLR H191 1H19 H 0 0 N N N N N N 4.893 13.800 3.784 -4.234 1.575 1.800 H191 CLR 54 CLR H192 2H19 H 0 0 N N N N N N 6.630 13.778 4.240 -2.644 0.785 1.928 H192 CLR 55 CLR H193 3H19 H 0 0 N N N N N N 6.153 14.063 2.532 -2.831 2.254 0.941 H193 CLR 56 CLR H20 H20 H 0 1 N N N N N N 3.965 11.576 10.158 2.863 0.214 0.790 H20 CLR 57 CLR H211 1H21 H 0 0 N N N N N N 6.085 11.075 11.335 3.060 2.008 -1.670 H211 CLR 58 CLR H212 2H21 H 0 0 N N N N N N 6.484 9.799 10.135 2.012 2.267 -0.255 H212 CLR 59 CLR H213 3H21 H 0 0 N N N N N N 6.450 11.524 9.635 3.780 2.372 -0.084 H213 CLR 60 CLR H221 1H22 H 0 0 N N N N N N 2.845 9.298 10.469 4.406 -1.267 -0.529 H221 CLR 61 CLR H222 2H22 H 0 0 N N N N N N 4.479 8.571 10.640 4.591 0.044 -1.719 H222 CLR 62 CLR H231 1H23 H 0 0 N N N N N N 4.886 9.752 12.712 5.461 1.536 0.061 H231 CLR 63 CLR H232 2H23 H 0 0 N N N N N N 3.458 10.814 12.469 5.276 0.225 1.251 H232 CLR 64 CLR H241 1H24 H 0 0 N N N N N N 1.985 8.679 12.376 6.856 -1.177 -0.048 H241 CLR 65 CLR H242 2H24 H 0 0 N N N N N N 3.433 7.723 12.839 7.042 0.133 -1.237 H242 CLR 66 CLR H25 H25 H 0 1 N N N N N N 2.279 10.058 14.436 7.853 1.630 0.610 H25 CLR 67 CLR H261 1H26 H 0 0 N N N N N N 3.936 9.323 16.170 6.735 0.445 2.479 H261 CLR 68 CLR H262 2H26 H 0 0 N N N N N N 4.569 8.112 15.005 7.788 -0.966 2.215 H262 CLR 69 CLR H263 3H26 H 0 0 N N N N N N 4.692 9.865 14.633 8.487 0.577 2.764 H263 CLR 70 CLR H271 1H27 H 0 0 N N N N N N 1.530 8.425 16.146 9.449 0.391 -0.828 H271 CLR 71 CLR H272 2H27 H 0 0 N N N N N N 0.682 8.203 14.578 10.072 0.545 0.833 H272 CLR 72 CLR H273 3H27 H 0 0 N N N N N N 1.997 7.076 15.056 9.373 -0.997 0.284 H273 CLR 73 CLR H1 H1 H 0 1 N N N N N N 6.343 11.465 -1.665 -8.354 -0.329 1.035 H1 CLR 74 # 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 CLR C1 C2 SING N N 1 CLR C1 C10 SING N N 2 CLR C1 H11 SING N N 3 CLR C1 H12 SING N N 4 CLR C2 C3 SING N N 5 CLR C2 H21 SING N N 6 CLR C2 H22 SING N N 7 CLR C3 C4 SING N N 8 CLR C3 O1 SING N N 9 CLR C3 H3 SING N N 10 CLR C4 C5 SING N N 11 CLR C4 H41 SING N N 12 CLR C4 H42 SING N N 13 CLR C5 C6 DOUB N N 14 CLR C5 C10 SING N N 15 CLR C6 C7 SING N N 16 CLR C6 H6 SING N N 17 CLR C7 C8 SING N N 18 CLR C7 H71 SING N N 19 CLR C7 H72 SING N N 20 CLR C8 C9 SING N N 21 CLR C8 C14 SING N N 22 CLR C8 H8 SING N N 23 CLR C9 C10 SING N N 24 CLR C9 C11 SING N N 25 CLR C9 H9 SING N N 26 CLR C10 C19 SING N N 27 CLR C11 C12 SING N N 28 CLR C11 H111 SING N N 29 CLR C11 H112 SING N N 30 CLR C12 C13 SING N N 31 CLR C12 H121 SING N N 32 CLR C12 H122 SING N N 33 CLR C13 C14 SING N N 34 CLR C13 C17 SING N N 35 CLR C13 C18 SING N N 36 CLR C14 C15 SING N N 37 CLR C14 H14 SING N N 38 CLR C15 C16 SING N N 39 CLR C15 H151 SING N N 40 CLR C15 H152 SING N N 41 CLR C16 C17 SING N N 42 CLR C16 H161 SING N N 43 CLR C16 H162 SING N N 44 CLR C17 C20 SING N N 45 CLR C17 H17 SING N N 46 CLR C18 H181 SING N N 47 CLR C18 H182 SING N N 48 CLR C18 H183 SING N N 49 CLR C19 H191 SING N N 50 CLR C19 H192 SING N N 51 CLR C19 H193 SING N N 52 CLR C20 C21 SING N N 53 CLR C20 C22 SING N N 54 CLR C20 H20 SING N N 55 CLR C21 H211 SING N N 56 CLR C21 H212 SING N N 57 CLR C21 H213 SING N N 58 CLR C22 C23 SING N N 59 CLR C22 H221 SING N N 60 CLR C22 H222 SING N N 61 CLR C23 C24 SING N N 62 CLR C23 H231 SING N N 63 CLR C23 H232 SING N N 64 CLR C24 C25 SING N N 65 CLR C24 H241 SING N N 66 CLR C24 H242 SING N N 67 CLR C25 C26 SING N N 68 CLR C25 C27 SING N N 69 CLR C25 H25 SING N N 70 CLR C26 H261 SING N N 71 CLR C26 H262 SING N N 72 CLR C26 H263 SING N N 73 CLR C27 H271 SING N N 74 CLR C27 H272 SING N N 75 CLR C27 H273 SING N N 76 CLR O1 H1 SING N N 77 # 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 CLR SMILES ACDLabs 14.52 "CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C" CLR InChI InChI 1.06 "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" CLR InChIKey InChI 1.06 HVYWMOMLDIMFJA-DPAQBDIFSA-N CLR SMILES_CANONICAL CACTVS 3.385 "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" CLR SMILES CACTVS 3.385 "CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C" CLR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](CCCC(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" CLR SMILES "OpenEye OEToolkits" 3.1.0.0 "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)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 CLR "SYSTEMATIC NAME" ACDLabs 14.52 10xi,13xi,14beta,17alpha-cholest-5-en-3beta-ol CLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol" # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.position _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 1 CLR GLY Cholesterylation Lipid/lipid-like "Amino-acid backbone" C-terminal O1 C PTM-0090 ? 2 CLR GLN Cholesterylation Lipid/lipid-like "Amino-acid side chain" "Any position" C21 NE2 ? ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CLR "Create component" 2002-05-16 RCSB CLR "Modify descriptor" 2011-06-04 RCSB CLR "Modify PCM" 2024-09-27 PDBE CLR "Modify PCM" 2026-08-14 RCSB #