data_QNJ # _chem_comp.id QNJ _chem_comp.name "(3beta,5beta,14beta,17alpha)-cholestan-3-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H48 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-25 _chem_comp.pdbx_modified_date 2020-05-29 _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 388.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QNJ _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 6V1X _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 QNJ C1 C1 C 0 1 N N N 204.214 175.712 246.649 -4.491 1.677 0.556 C1 QNJ 1 QNJ C2 C2 C 0 1 N N N 204.822 175.295 245.362 -4.932 1.663 -0.909 C2 QNJ 2 QNJ C3 C3 C 0 1 N N S 206.222 175.780 245.327 -5.836 0.454 -1.158 C3 QNJ 3 QNJ C4 C4 C 0 1 N N N 207.026 175.160 246.450 -5.069 -0.832 -0.842 C4 QNJ 4 QNJ C5 C5 C 0 1 N N R 206.360 174.969 247.802 -4.628 -0.816 0.623 C5 QNJ 5 QNJ C6 C6 C 0 1 N N N 207.047 175.790 248.889 -3.860 -2.102 0.937 C6 QNJ 6 QNJ C7 C7 C 0 1 N N N 206.548 175.385 250.264 -2.627 -2.194 0.036 C7 QNJ 7 QNJ C8 C8 C 0 1 N N R 205.039 175.195 250.392 -1.721 -0.988 0.286 C8 QNJ 8 QNJ C9 C9 C 0 1 N N S 204.323 175.742 249.110 -2.496 0.299 -0.041 C9 QNJ 9 QNJ C10 C10 C 0 1 N N S 204.803 175.050 247.866 -3.721 0.392 0.869 C10 QNJ 10 QNJ C11 C11 C 0 1 N N N 202.847 175.552 249.251 -1.623 1.538 0.130 C11 QNJ 11 QNJ C12 C12 C 0 1 N N N 202.320 176.158 250.462 -0.333 1.433 -0.700 C12 QNJ 12 QNJ C13 C13 C 0 1 N N R 202.973 175.645 251.739 0.387 0.174 -0.258 C13 QNJ 13 QNJ C14 C14 C 0 1 N N S 204.469 175.951 251.590 -0.515 -1.033 -0.633 C14 QNJ 14 QNJ C15 C15 C 0 1 N N N 204.984 175.680 252.979 0.442 -2.211 -0.422 C15 QNJ 15 QNJ C16 C16 C 0 1 N N N 203.845 176.054 253.907 1.776 -1.687 -1.020 C16 QNJ 16 QNJ C17 C17 C 0 1 N N R 202.650 176.425 253.017 1.703 -0.141 -0.961 C17 QNJ 17 QNJ C18 C18 C 0 1 N N N 202.744 174.156 251.885 0.604 0.207 1.256 C18 QNJ 18 QNJ C19 C19 C 0 1 N N N 204.334 173.666 247.837 -3.275 0.407 2.332 C19 QNJ 19 QNJ C20 C20 C 0 1 N N R 201.323 176.072 253.830 2.880 0.414 -0.155 C20 QNJ 20 QNJ C21 C21 C 0 1 N N N 199.977 176.023 253.077 2.815 1.942 -0.145 C21 QNJ 21 QNJ C22 C22 C 0 1 N N N 201.086 177.190 254.742 4.194 -0.037 -0.797 C22 QNJ 22 QNJ C23 C23 C 0 1 N N N 200.873 176.721 256.110 5.368 0.412 0.076 C23 QNJ 23 QNJ C24 C24 C 0 1 N N N 201.086 177.804 257.110 6.682 -0.038 -0.565 C24 QNJ 24 QNJ C25 C25 C 0 1 N N N 200.252 177.739 258.338 7.856 0.411 0.308 C25 QNJ 25 QNJ C26 C26 C 0 1 N N N 200.190 179.051 259.034 7.794 -0.311 1.656 C26 QNJ 26 QNJ C27 C27 C 0 1 N N N 198.875 177.364 258.035 9.172 0.072 -0.393 C27 QNJ 27 QNJ O1 O1 O 0 1 N N N 206.771 175.462 244.151 -6.988 0.539 -0.316 O1 QNJ 28 QNJ H1 H1 H 0 1 N N N 204.344 176.799 246.753 -3.848 2.539 0.733 H1 QNJ 29 QNJ H2 H2 H 0 1 N N N 203.141 175.473 246.614 -5.369 1.740 1.199 H2 QNJ 30 QNJ H3 H3 H 0 1 N N N 204.257 175.731 244.525 -5.480 2.578 -1.133 H3 QNJ 31 QNJ H4 H4 H 0 1 N N N 204.807 174.198 245.282 -4.054 1.598 -1.552 H4 QNJ 32 QNJ H5 H5 H 0 1 N N N 206.218 176.871 245.471 -6.150 0.442 -2.201 H5 QNJ 33 QNJ H6 H6 H 0 1 N N N 207.352 174.167 246.106 -5.714 -1.693 -1.018 H6 QNJ 34 QNJ H7 H7 H 0 1 N N N 207.906 175.800 246.610 -4.191 -0.898 -1.485 H7 QNJ 35 QNJ H8 H8 H 0 1 N N N 206.582 173.925 248.070 -5.505 -0.750 1.266 H8 QNJ 36 QNJ H9 H9 H 0 1 N N N 208.133 175.623 248.835 -3.547 -2.092 1.981 H9 QNJ 37 QNJ H10 H10 H 0 1 N N N 206.832 176.856 248.726 -4.505 -2.963 0.760 H10 QNJ 38 QNJ H11 H11 H 0 1 N N N 207.032 174.434 250.533 -2.081 -3.111 0.260 H11 QNJ 39 QNJ H12 H12 H 0 1 N N N 206.852 176.166 250.977 -2.940 -2.204 -1.008 H12 QNJ 40 QNJ H13 H13 H 0 1 N N N 204.813 174.123 250.496 -1.393 -0.983 1.325 H13 QNJ 41 QNJ H14 H14 H 0 1 N N N 204.541 176.817 249.028 -2.840 0.250 -1.074 H14 QNJ 42 QNJ H15 H15 H 0 1 N N N 202.348 176.008 248.383 -2.184 2.416 -0.191 H15 QNJ 43 QNJ H16 H16 H 0 1 N N N 202.631 174.474 249.274 -1.362 1.648 1.182 H16 QNJ 44 QNJ H17 H17 H 0 1 N N N 202.479 177.245 250.404 -0.578 1.367 -1.760 H17 QNJ 45 QNJ H18 H18 H 0 1 N N N 201.242 175.947 250.515 0.297 2.304 -0.518 H18 QNJ 46 QNJ H19 H19 H 0 1 N N N 204.573 177.028 251.390 -0.829 -0.966 -1.675 H19 QNJ 47 QNJ H20 H20 H 0 1 N N N 205.242 174.617 253.094 0.555 -2.431 0.639 H20 QNJ 48 QNJ H21 H21 H 0 1 N N N 205.870 176.297 253.189 0.096 -3.091 -0.965 H21 QNJ 49 QNJ H22 H22 H 0 1 N N N 203.586 175.201 254.552 2.618 -2.046 -0.428 H22 QNJ 50 QNJ H23 H23 H 0 1 N N N 204.132 176.912 254.532 1.879 -2.018 -2.054 H23 QNJ 51 QNJ H24 H24 H 0 1 N N N 202.664 177.505 252.808 1.704 0.277 -1.967 H24 QNJ 52 QNJ H25 H25 H 0 1 N N N 203.221 173.800 252.810 -0.359 0.305 1.759 H25 QNJ 53 QNJ H26 H26 H 0 1 N N N 201.664 173.954 251.928 1.087 -0.716 1.574 H26 QNJ 54 QNJ H27 H27 H 0 1 N N N 203.181 173.632 251.022 1.236 1.056 1.514 H27 QNJ 55 QNJ H28 H28 H 0 1 N N N 204.733 173.125 248.707 -4.151 0.472 2.978 H28 QNJ 56 QNJ H29 H29 H 0 1 N N N 203.235 173.651 247.869 -2.727 -0.508 2.554 H29 QNJ 57 QNJ H30 H30 H 0 1 N N N 204.681 173.181 246.913 -2.630 1.269 2.506 H30 QNJ 58 QNJ H31 H31 H 0 1 N N N 201.476 175.135 254.385 2.828 0.041 0.868 H31 QNJ 59 QNJ H32 H32 H 0 1 N N N 199.171 175.767 253.781 2.797 2.312 -1.170 H32 QNJ 60 QNJ H33 H33 H 0 1 N N N 199.773 177.006 252.627 1.912 2.264 0.374 H33 QNJ 61 QNJ H34 H34 H 0 1 N N N 200.027 175.261 252.285 3.690 2.339 0.370 H34 QNJ 62 QNJ H35 H35 H 0 1 N N N 201.959 177.859 254.724 4.202 -1.123 -0.885 H35 QNJ 63 QNJ H36 H36 H 0 1 N N N 200.195 177.742 254.409 4.287 0.409 -1.787 H36 QNJ 64 QNJ H37 H37 H 0 1 N N N 199.841 176.350 256.202 5.360 1.499 0.165 H37 QNJ 65 QNJ H38 H38 H 0 1 N N N 201.577 175.902 256.318 5.275 -0.034 1.067 H38 QNJ 66 QNJ H39 H39 H 0 1 N N N 202.141 177.772 257.419 6.690 -1.124 -0.653 H39 QNJ 67 QNJ H40 H40 H 0 1 N N N 200.878 178.764 256.614 6.774 0.408 -1.555 H40 QNJ 68 QNJ H41 H41 H 0 1 N N N 200.686 176.995 259.022 7.797 1.488 0.470 H41 QNJ 69 QNJ H42 H42 H 0 1 N N N 199.565 178.960 259.935 6.856 -0.069 2.155 H42 QNJ 70 QNJ H43 H43 H 0 1 N N N 201.205 179.361 259.322 7.853 -1.387 1.494 H43 QNJ 71 QNJ H44 H44 H 0 1 N N N 199.754 179.803 258.360 8.630 0.009 2.278 H44 QNJ 72 QNJ H45 H45 H 0 1 N N N 198.291 177.327 258.967 9.216 0.586 -1.353 H45 QNJ 73 QNJ H46 H46 H 0 1 N N N 198.434 178.108 257.355 10.008 0.391 0.229 H46 QNJ 74 QNJ H47 H47 H 0 1 N N N 198.862 176.375 257.554 9.231 -1.005 -0.555 H47 QNJ 75 QNJ H48 H48 H 0 1 N N N 207.669 175.772 244.126 -7.523 1.331 -0.461 H48 QNJ 76 # # 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 QNJ O1 C3 SING N N 1 QNJ C3 C2 SING N N 2 QNJ C3 C4 SING N N 3 QNJ C2 C1 SING N N 4 QNJ C4 C5 SING N N 5 QNJ C1 C10 SING N N 6 QNJ C5 C10 SING N N 7 QNJ C5 C6 SING N N 8 QNJ C19 C10 SING N N 9 QNJ C10 C9 SING N N 10 QNJ C6 C7 SING N N 11 QNJ C9 C11 SING N N 12 QNJ C9 C8 SING N N 13 QNJ C11 C12 SING N N 14 QNJ C7 C8 SING N N 15 QNJ C8 C14 SING N N 16 QNJ C12 C13 SING N N 17 QNJ C14 C13 SING N N 18 QNJ C14 C15 SING N N 19 QNJ C13 C18 SING N N 20 QNJ C13 C17 SING N N 21 QNJ C15 C16 SING N N 22 QNJ C17 C20 SING N N 23 QNJ C17 C16 SING N N 24 QNJ C21 C20 SING N N 25 QNJ C20 C22 SING N N 26 QNJ C22 C23 SING N N 27 QNJ C23 C24 SING N N 28 QNJ C24 C25 SING N N 29 QNJ C27 C25 SING N N 30 QNJ C25 C26 SING N N 31 QNJ C1 H1 SING N N 32 QNJ C1 H2 SING N N 33 QNJ C2 H3 SING N N 34 QNJ C2 H4 SING N N 35 QNJ C3 H5 SING N N 36 QNJ C4 H6 SING N N 37 QNJ C4 H7 SING N N 38 QNJ C5 H8 SING N N 39 QNJ C6 H9 SING N N 40 QNJ C6 H10 SING N N 41 QNJ C7 H11 SING N N 42 QNJ C7 H12 SING N N 43 QNJ C8 H13 SING N N 44 QNJ C9 H14 SING N N 45 QNJ C11 H15 SING N N 46 QNJ C11 H16 SING N N 47 QNJ C12 H17 SING N N 48 QNJ C12 H18 SING N N 49 QNJ C14 H19 SING N N 50 QNJ C15 H20 SING N N 51 QNJ C15 H21 SING N N 52 QNJ C16 H22 SING N N 53 QNJ C16 H23 SING N N 54 QNJ C17 H24 SING N N 55 QNJ C18 H25 SING N N 56 QNJ C18 H26 SING N N 57 QNJ C18 H27 SING N N 58 QNJ C19 H28 SING N N 59 QNJ C19 H29 SING N N 60 QNJ C19 H30 SING N N 61 QNJ C20 H31 SING N N 62 QNJ C21 H32 SING N N 63 QNJ C21 H33 SING N N 64 QNJ C21 H34 SING N N 65 QNJ C22 H35 SING N N 66 QNJ C22 H36 SING N N 67 QNJ C23 H37 SING N N 68 QNJ C23 H38 SING N N 69 QNJ C24 H39 SING N N 70 QNJ C24 H40 SING N N 71 QNJ C25 H41 SING N N 72 QNJ C26 H42 SING N N 73 QNJ C26 H43 SING N N 74 QNJ C26 H44 SING N N 75 QNJ C27 H45 SING N N 76 QNJ C27 H46 SING N N 77 QNJ C27 H47 SING N N 78 QNJ O1 H48 SING N N 79 # # 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 QNJ SMILES ACDLabs 12.01 "C1C3(C(CC(C1)O)CCC2C4C(CCC23)(C)C(CC4)C(CCCC(C)C)C)C" QNJ InChI InChI 1.03 "InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" QNJ InChIKey InChI 1.03 QYIXCDOBOSTCEI-NWKZBHTNSA-N QNJ SMILES_CANONICAL CACTVS 3.385 "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" QNJ SMILES CACTVS 3.385 "CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C" QNJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C" QNJ SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(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 QNJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,5beta,14beta,17alpha)-cholestan-3-ol" QNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-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 QNJ "Create component" 2019-11-25 RCSB QNJ "Initial release" 2020-06-03 RCSB ##