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 2011-06-04 _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 ? _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 # # 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 CLR C1 C1 C 0 1 N N N 7.375 11.573 2.719 1.300 -1.004 -4.518 C1 CLR 1 CLR C2 C2 C 0 1 N N N 7.708 12.020 1.294 1.651 -0.336 -5.850 C2 CLR 2 CLR C3 C3 C 0 1 N N S 6.704 11.477 0.256 0.368 0.011 -6.606 C3 CLR 3 CLR C4 C4 C 0 1 N N N 5.290 11.925 0.686 -0.434 1.041 -5.806 C4 CLR 4 CLR C5 C5 C 0 1 N N N 4.910 11.585 2.121 -0.671 0.485 -4.412 C5 CLR 5 CLR C6 C6 C 0 1 N N N 3.730 10.985 2.364 -1.887 0.476 -3.951 C6 CLR 6 CLR C7 C7 C 0 1 N N N 3.282 10.583 3.776 -2.243 -0.054 -2.593 C7 CLR 7 CLR C8 C8 C 0 1 N N S 4.135 11.297 4.864 -1.026 0.068 -1.670 C8 CLR 8 CLR C9 C9 C 0 1 N N S 5.646 11.220 4.495 0.164 -0.655 -2.313 C9 CLR 9 CLR C10 C10 C 0 1 N N R 5.956 11.983 3.184 0.516 -0.018 -3.647 C10 CLR 10 CLR C11 C11 C 0 1 N N N 6.562 11.606 5.668 1.395 -0.674 -1.410 C11 CLR 11 CLR C12 C12 C 0 1 N N N 6.230 10.865 6.976 1.072 -1.238 -0.018 C12 CLR 12 CLR C13 C13 C 0 1 N N R 4.747 11.133 7.362 -0.084 -0.430 0.572 C13 CLR 13 CLR C14 C14 C 0 1 N N S 3.901 10.577 6.172 -1.320 -0.619 -0.349 C14 CLR 14 CLR C15 C15 C 0 1 N N N 2.423 10.515 6.686 -2.437 0.005 0.494 C15 CLR 15 CLR C16 C16 C 0 1 N N N 2.603 10.254 8.244 -2.120 -0.507 1.925 C16 CLR 16 CLR C17 C17 C 0 1 N N R 4.184 10.213 8.492 -0.607 -0.839 1.946 C17 CLR 17 CLR C18 C18 C 0 1 N N N 4.427 12.609 7.643 0.266 1.058 0.566 C18 CLR 18 CLR C19 C19 C 0 1 N N N 5.904 13.519 3.455 1.426 1.172 -3.340 C19 CLR 19 CLR C20 C20 C 0 1 N N R 4.485 10.635 9.927 0.095 -0.036 3.041 C20 CLR 20 CLR C21 C21 C 0 1 N N N 5.984 10.768 10.284 1.597 -0.326 3.002 C21 CLR 21 CLR C22 C22 C 0 1 N N N 3.880 9.480 10.796 -0.465 -0.436 4.407 C22 CLR 22 CLR C23 C23 C 0 1 N N N 3.871 9.810 12.292 0.238 0.366 5.503 C23 CLR 23 CLR C24 C24 C 0 1 N N N 2.942 8.704 12.917 -0.323 -0.034 6.869 C24 CLR 24 CLR C25 C25 C 0 1 N N N 2.687 9.037 14.404 0.380 0.768 7.965 C25 CLR 25 CLR C26 C26 C 0 1 N N N 4.072 9.088 15.104 -0.180 0.368 9.331 C26 CLR 26 CLR C27 C27 C 0 1 N N N 1.649 8.119 15.096 1.882 0.478 7.926 C27 CLR 27 CLR O1 O1 O 0 1 N N N 7.001 11.833 -1.087 0.702 0.556 -7.885 O1 CLR 28 CLR H11 1H1 H 0 1 N N N 8.146 11.940 3.437 0.692 -1.889 -4.705 H11 CLR 29 CLR H12 2H1 H 0 1 N N N 7.524 10.474 2.831 2.217 -1.294 -4.005 H12 CLR 30 CLR H21 1H2 H 0 1 N N N 8.754 11.747 1.022 2.253 -1.017 -6.450 H21 CLR 31 CLR H22 2H2 H 0 1 N N N 7.791 13.130 1.230 2.218 0.575 -5.660 H22 CLR 32 CLR H3 H3 H 0 1 N N N 6.774 10.364 0.249 -0.229 -0.890 -6.741 H3 CLR 33 CLR H41 1H4 H 0 1 N N N 4.528 11.518 -0.019 -1.390 1.223 -6.296 H41 CLR 34 CLR H42 2H4 H 0 1 N N N 5.162 13.018 0.504 0.128 1.972 -5.739 H42 CLR 35 CLR H6 H6 H 0 1 N N N 3.151 10.828 1.439 -2.677 0.868 -4.574 H6 CLR 36 CLR H71 1H7 H 0 1 N N N 3.292 9.476 3.909 -2.533 -1.102 -2.676 H71 CLR 37 CLR H72 2H7 H 0 1 N N N 2.192 10.764 3.927 -3.071 0.522 -2.182 H72 CLR 38 CLR H8 H8 H 0 1 N N N 3.844 12.371 4.941 -0.784 1.117 -1.503 H8 CLR 39 CLR H9 H9 H 0 1 N N N 5.881 10.150 4.289 -0.144 -1.684 -2.495 H9 CLR 40 CLR H111 1H11 H 0 0 N N N 6.556 12.710 5.827 2.165 -1.291 -1.873 H111 CLR 41 CLR H112 2H11 H 0 0 N N N 7.634 11.464 5.395 1.772 0.342 -1.303 H112 CLR 42 CLR H121 1H12 H 0 0 N N N 6.934 11.128 7.800 0.736 -2.271 -0.105 H121 CLR 43 CLR H122 2H12 H 0 0 N N N 6.459 9.776 6.913 1.955 -1.186 0.617 H122 CLR 44 CLR H14 H14 H 0 1 N N N 4.222 9.550 5.881 -1.515 -1.679 -0.509 H14 CLR 45 CLR H151 1H15 H 0 0 N N N 1.777 9.774 6.160 -3.413 -0.348 0.164 H151 CLR 46 CLR H152 2H15 H 0 0 N N N 1.802 11.405 6.431 -2.386 1.094 0.454 H152 CLR 47 CLR H161 1H16 H 0 0 N N N 2.068 9.347 8.611 -2.703 -1.404 2.138 H161 CLR 48 CLR H162 2H16 H 0 0 N N N 2.068 10.991 8.887 -2.344 0.266 2.658 H162 CLR 49 CLR H17 H17 H 0 1 N N N 4.668 9.211 8.422 -0.457 -1.907 2.105 H17 CLR 50 CLR H181 1H18 H 0 0 N N N 4.726 13.245 6.777 0.546 1.361 -0.442 H181 CLR 51 CLR H182 2H18 H 0 0 N N N 3.364 12.801 7.920 -0.598 1.636 0.893 H182 CLR 52 CLR H183 3H18 H 0 0 N N N 5.113 13.016 8.423 1.100 1.238 1.245 H183 CLR 53 CLR H191 1H19 H 0 0 N N N 6.241 14.110 2.572 1.618 1.728 -4.258 H191 CLR 54 CLR H192 2H19 H 0 0 N N N 4.882 13.814 3.790 0.938 1.824 -2.616 H192 CLR 55 CLR H193 3H19 H 0 0 N N N 6.690 13.842 4.177 2.369 0.812 -2.928 H193 CLR 56 CLR H20 H20 H 0 1 N N N 4.062 11.653 10.097 -0.073 1.028 2.877 H20 CLR 57 CLR H211 1H21 H 0 0 N N N 6.486 11.462 9.570 1.766 -1.390 3.166 H211 CLR 58 CLR H212 2H21 H 0 0 N N N 6.204 11.076 11.333 1.997 -0.040 2.029 H212 CLR 59 CLR H213 3H21 H 0 0 N N N 6.518 9.819 10.046 2.098 0.245 3.783 H213 CLR 60 CLR H221 1H22 H 0 0 N N N 4.405 8.516 10.602 -0.296 -1.501 4.572 H221 CLR 61 CLR H222 2H22 H 0 0 N N N 2.860 9.204 10.441 -1.535 -0.230 4.435 H222 CLR 62 CLR H231 1H23 H 0 0 N N N 3.565 10.855 12.530 0.069 1.430 5.339 H231 CLR 63 CLR H232 2H23 H 0 0 N N N 4.884 9.874 12.754 1.307 0.159 5.475 H232 CLR 64 CLR H241 1H24 H 0 0 N N N 3.353 7.677 12.777 -0.154 -1.098 7.033 H241 CLR 65 CLR H242 2H24 H 0 0 N N N 1.995 8.573 12.344 -1.393 0.172 6.897 H242 CLR 66 CLR H25 H25 H 0 1 N N N 2.191 10.032 14.487 0.211 1.833 7.801 H25 CLR 67 CLR H261 1H26 H 0 0 N N N 4.784 9.792 14.614 0.320 0.940 10.112 H261 CLR 68 CLR H262 2H26 H 0 0 N N N 3.888 9.328 16.177 -1.250 0.575 9.359 H262 CLR 69 CLR H263 3H26 H 0 0 N N N 4.669 8.158 14.960 -0.012 -0.696 9.495 H263 CLR 70 CLR H271 1H27 H 0 0 N N N 1.939 7.049 14.981 2.050 -0.585 8.090 H271 CLR 71 CLR H272 2H27 H 0 0 N N N 1.465 8.359 16.169 2.281 0.764 6.953 H272 CLR 72 CLR H273 3H27 H 0 0 N N N 0.690 8.119 14.528 2.383 1.050 8.706 H273 CLR 73 CLR H1 H1 H 0 1 N N N 6.383 11.499 -1.726 -0.132 0.760 -8.328 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 10.04 "OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C" CLR SMILES_CANONICAL CACTVS 3.341 "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 3.341 "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" 1.5.0 "CC(C)CCC[C@@H](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" 1.5.0 "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C" CLR InChI InChI 1.03 "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 1.03 HVYWMOMLDIMFJA-DPAQBDIFSA-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 CLR "SYSTEMATIC NAME" ACDLabs 10.04 "(3beta,14beta,17alpha)-cholest-5-en-3-ol" CLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,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]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 CLR "Create component" 2002-05-16 RCSB CLR "Modify descriptor" 2011-06-04 RCSB ##