data_94R # _chem_comp.id 94R _chem_comp.name "(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H46 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 24-methylenecholesterol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-18 _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 398.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94R _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 5YYL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 94R C1 C1 C 0 1 N N N -20.874 -57.946 -29.210 -4.742 1.314 -0.644 C1 94R 1 94R O1 O1 O 0 1 N N N -18.136 -58.945 -31.585 -7.987 -0.020 0.701 O1 94R 2 94R C2 C2 C 0 1 N N N -20.203 -58.673 -30.368 -6.084 1.338 0.090 C2 94R 3 94R C3 C3 C 0 1 N N S -18.760 -58.209 -30.531 -6.695 -0.064 0.091 C3 94R 4 94R C4 C4 C 0 1 N N N -17.969 -58.441 -29.248 -5.790 -1.015 0.881 C4 94R 5 94R C5 C5 C 0 1 N N N -18.687 -57.878 -28.038 -4.394 -0.952 0.286 C5 94R 6 94R C10 C6 C 0 1 N N R -20.171 -58.128 -27.854 -3.769 0.400 0.105 C10 94R 7 94R C19 C7 C 0 1 N N N -20.331 -59.583 -27.376 -3.523 1.000 1.491 C19 94R 8 94R C9 C8 C 0 1 N N S -20.737 -57.104 -26.856 -2.434 0.354 -0.620 C9 94R 9 94R C11 C9 C 0 1 N N N -22.236 -57.275 -26.577 -1.656 1.638 -0.349 C11 94R 10 94R C12 C10 C 0 1 N N N -22.783 -56.298 -25.540 -0.263 1.607 -0.998 C12 94R 11 94R C13 C11 C 0 1 N N R -22.011 -56.359 -24.233 0.458 0.391 -0.449 C13 94R 12 94R C18 C12 C 0 1 N N N -22.186 -57.730 -23.555 0.454 0.430 1.080 C18 94R 13 94R C17 C13 C 0 1 N N R -22.277 -55.211 -23.252 1.878 0.157 -0.957 C17 94R 14 94R C20 C14 C 0 1 N N R -23.520 -55.266 -22.352 2.894 0.766 0.010 C20 94R 15 94R C22 C15 C 0 1 N N N -23.701 -53.937 -21.612 4.310 0.397 -0.438 C22 94R 16 94R C23 C16 C 0 1 N N N -23.883 -54.212 -20.130 5.319 0.900 0.596 C23 94R 17 94R C24 C17 C 0 1 N N N -24.279 -52.995 -19.325 6.714 0.537 0.155 C24 94R 18 94R C28 C18 C 0 1 N N N -23.710 -51.807 -19.474 7.436 1.403 -0.511 C28 94R 19 94R C25 C19 C 0 1 N N N -25.337 -53.173 -18.280 7.276 -0.823 0.479 C25 94R 20 94R C27 C20 C 0 1 N N N -26.481 -52.181 -18.473 7.308 -1.013 1.997 C27 94R 21 94R C26 C21 C 0 1 N N N -24.667 -53.059 -16.914 6.396 -1.903 -0.151 C26 94R 22 94R C21 C22 C 0 1 N N N -24.820 -55.611 -23.076 2.742 2.289 0.018 C21 94R 23 94R C16 C23 C 0 1 N N N -20.985 -55.141 -22.429 2.045 -1.382 -1.012 C16 94R 24 94R C15 C24 C 0 1 N N N -19.900 -55.818 -23.259 0.671 -1.987 -0.612 C15 94R 25 94R C14 C25 C 0 1 N N S -20.574 -56.055 -24.600 -0.315 -0.860 -0.946 C14 94R 26 94R C8 C26 C 0 1 N N S -19.924 -57.039 -25.568 -1.640 -0.893 -0.206 C8 94R 27 94R C7 C27 C 0 1 N N N -18.506 -56.594 -25.872 -2.436 -2.131 -0.636 C7 94R 28 94R C6 C28 C 0 1 N N N -17.952 -57.193 -27.145 -3.809 -2.069 -0.034 C6 94R 29 94R H1 H1 H 0 1 N N N -20.896 -56.872 -29.445 -4.887 0.938 -1.657 H1 94R 30 94R H2 H2 H 0 1 N N N -21.903 -58.323 -29.117 -4.332 2.324 -0.687 H2 94R 31 94R H3 H3 H 0 1 N N N -17.237 -58.655 -31.685 -8.435 -0.877 0.736 H3 94R 32 94R H4 H4 H 0 1 N N N -20.757 -58.464 -31.295 -5.930 1.668 1.117 H4 94R 33 94R H5 H5 H 0 1 N N N -20.214 -59.755 -30.170 -6.761 2.027 -0.415 H5 94R 34 94R H6 H6 H 0 1 N N N -18.755 -57.134 -30.763 -6.790 -0.421 -0.934 H6 94R 35 94R H7 H7 H 0 1 N N N -17.827 -59.523 -29.107 -5.758 -0.707 1.926 H7 94R 36 94R H8 H8 H 0 1 N N N -16.988 -57.952 -29.340 -6.175 -2.032 0.809 H8 94R 37 94R H9 H9 H 0 1 N N N -19.827 -59.708 -26.406 -4.467 1.067 2.031 H9 94R 38 94R H10 H10 H 0 1 N N N -21.400 -59.817 -27.266 -2.832 0.365 2.045 H10 94R 39 94R H11 H11 H 0 1 N N N -19.880 -60.263 -28.114 -3.095 1.997 1.384 H11 94R 40 94R H12 H12 H 0 1 N N N -20.628 -56.120 -27.336 -2.628 0.288 -1.691 H12 94R 41 94R H13 H13 H 0 1 N N N -22.784 -57.124 -27.519 -2.215 2.484 -0.749 H13 94R 42 94R H14 H14 H 0 1 N N N -22.407 -58.299 -26.213 -1.543 1.765 0.728 H14 94R 43 94R H15 H15 H 0 1 N N N -22.715 -55.277 -25.944 -0.359 1.526 -2.080 H15 94R 44 94R H16 H16 H 0 1 N N N -23.836 -56.545 -25.341 0.287 2.513 -0.739 H16 94R 45 94R H17 H17 H 0 1 N N N -21.619 -57.749 -22.613 -0.574 0.453 1.440 H17 94R 46 94R H18 H18 H 0 1 N N N -23.252 -57.901 -23.344 0.955 -0.457 1.468 H18 94R 47 94R H19 H19 H 0 1 N N N -21.813 -58.520 -24.223 0.979 1.323 1.422 H19 94R 48 94R H20 H20 H 0 1 N N N -22.341 -54.284 -23.841 1.998 0.585 -1.952 H20 94R 49 94R H21 H21 H 0 1 N N N -23.345 -56.045 -21.595 2.718 0.379 1.014 H21 94R 50 94R H22 H22 H 0 1 N N N -22.812 -53.308 -21.763 4.391 -0.686 -0.528 H22 94R 51 94R H23 H23 H 0 1 N N N -24.589 -53.417 -22.001 4.517 0.859 -1.403 H23 94R 52 94R H24 H24 H 0 1 N N N -24.667 -54.975 -20.013 5.238 1.983 0.687 H24 94R 53 94R H25 H25 H 0 1 N N N -22.934 -54.598 -19.730 5.112 0.438 1.561 H25 94R 54 94R H26 H26 H 0 1 N N N -24.011 -50.982 -18.846 8.436 1.142 -0.828 H26 94R 55 94R H27 H27 H 0 1 N N N -22.946 -51.665 -20.224 7.033 2.377 -0.744 H27 94R 56 94R H28 H28 H 0 1 N N N -25.749 -54.189 -18.373 8.288 -0.902 0.082 H28 94R 57 94R H29 H29 H 0 1 N N N -27.239 -52.338 -17.691 6.296 -0.934 2.395 H29 94R 58 94R H30 H30 H 0 1 N N N -26.091 -51.155 -18.405 7.715 -1.996 2.232 H30 94R 59 94R H31 H31 H 0 1 N N N -26.937 -52.335 -19.462 7.935 -0.243 2.447 H31 94R 60 94R H32 H32 H 0 1 N N N -25.421 -53.186 -16.123 6.373 -1.768 -1.232 H32 94R 61 94R H33 H33 H 0 1 N N N -23.899 -53.840 -16.816 6.803 -2.887 0.084 H33 94R 62 94R H34 H34 H 0 1 N N N -24.198 -52.069 -16.817 5.384 -1.825 0.246 H34 94R 63 94R H35 H35 H 0 1 N N N -25.650 -55.627 -22.354 1.755 2.553 0.396 H35 94R 64 94R H36 H36 H 0 1 N N N -25.021 -54.854 -23.849 3.506 2.727 0.659 H36 94R 65 94R H37 H37 H 0 1 N N N -24.726 -56.600 -23.547 2.856 2.670 -0.997 H37 94R 66 94R H38 H38 H 0 1 N N N -21.116 -55.669 -21.473 2.311 -1.694 -2.022 H38 94R 67 94R H39 H39 H 0 1 N N N -20.715 -54.092 -22.235 2.813 -1.701 -0.307 H39 94R 68 94R H40 H40 H 0 1 N N N -19.591 -56.769 -22.801 0.455 -2.878 -1.202 H40 94R 69 94R H41 H41 H 0 1 N N N -19.024 -55.163 -23.370 0.645 -2.216 0.453 H41 94R 70 94R H42 H42 H 0 1 N N N -20.586 -55.083 -25.114 -0.474 -0.806 -2.023 H42 94R 71 94R H43 H43 H 0 1 N N N -19.900 -58.037 -25.106 -1.471 -0.892 0.871 H43 94R 72 94R H44 H44 H 0 1 N N N -17.859 -56.894 -25.035 -2.515 -2.154 -1.723 H44 94R 73 94R H45 H45 H 0 1 N N N -18.497 -55.498 -25.969 -1.926 -3.030 -0.289 H45 94R 74 94R H46 H46 H 0 1 N N N -16.900 -57.062 -27.350 -4.337 -2.995 0.142 H46 94R 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 94R O1 C3 SING N N 1 94R C3 C2 SING N N 2 94R C3 C4 SING N N 3 94R C2 C1 SING N N 4 94R C4 C5 SING N N 5 94R C1 C10 SING N N 6 94R C5 C10 SING N N 7 94R C5 C6 DOUB N N 8 94R C10 C19 SING N N 9 94R C10 C9 SING N N 10 94R C6 C7 SING N N 11 94R C9 C11 SING N N 12 94R C9 C8 SING N N 13 94R C11 C12 SING N N 14 94R C7 C8 SING N N 15 94R C8 C14 SING N N 16 94R C12 C13 SING N N 17 94R C14 C13 SING N N 18 94R C14 C15 SING N N 19 94R C13 C18 SING N N 20 94R C13 C17 SING N N 21 94R C15 C16 SING N N 22 94R C17 C16 SING N N 23 94R C17 C20 SING N N 24 94R C21 C20 SING N N 25 94R C20 C22 SING N N 26 94R C22 C23 SING N N 27 94R C23 C24 SING N N 28 94R C28 C24 DOUB N N 29 94R C24 C25 SING N N 30 94R C27 C25 SING N N 31 94R C25 C26 SING N N 32 94R C1 H1 SING N N 33 94R C1 H2 SING N N 34 94R O1 H3 SING N N 35 94R C2 H4 SING N N 36 94R C2 H5 SING N N 37 94R C3 H6 SING N N 38 94R C4 H7 SING N N 39 94R C4 H8 SING N N 40 94R C19 H9 SING N N 41 94R C19 H10 SING N N 42 94R C19 H11 SING N N 43 94R C9 H12 SING N N 44 94R C11 H13 SING N N 45 94R C11 H14 SING N N 46 94R C12 H15 SING N N 47 94R C12 H16 SING N N 48 94R C18 H17 SING N N 49 94R C18 H18 SING N N 50 94R C18 H19 SING N N 51 94R C17 H20 SING N N 52 94R C20 H21 SING N N 53 94R C22 H22 SING N N 54 94R C22 H23 SING N N 55 94R C23 H24 SING N N 56 94R C23 H25 SING N N 57 94R C28 H26 SING N N 58 94R C28 H27 SING N N 59 94R C25 H28 SING N N 60 94R C27 H29 SING N N 61 94R C27 H30 SING N N 62 94R C27 H31 SING N N 63 94R C26 H32 SING N N 64 94R C26 H33 SING N N 65 94R C26 H34 SING N N 66 94R C21 H35 SING N N 67 94R C21 H36 SING N N 68 94R C21 H37 SING N N 69 94R C16 H38 SING N N 70 94R C16 H39 SING N N 71 94R C15 H40 SING N N 72 94R C15 H41 SING N N 73 94R C14 H42 SING N N 74 94R C8 H43 SING N N 75 94R C7 H44 SING N N 76 94R C7 H45 SING N N 77 94R C6 H46 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 94R SMILES ACDLabs 12.01 "C1C2(C(CC(O)C1)=CCC4C2CCC3(C)C(CCC34)C(CC/C(C(C)C)=C)C)C" 94R InChI InChI 1.03 "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" 94R InChIKey InChI 1.03 INDVLXYUCBVVKW-PXBBAZSNSA-N 94R SMILES_CANONICAL CACTVS 3.385 "CC(C)C(=C)CC[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" 94R SMILES CACTVS 3.385 "CC(C)C(=C)CC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C" 94R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CCC(=C)C(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" 94R SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(=C)CCC(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 94R "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol" 94R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methyl-5-methylidene-heptan-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_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 94R "Create component" 2017-12-18 PDBJ 94R "Initial release" 2018-08-08 RCSB 94R "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 94R _pdbx_chem_comp_synonyms.name 24-methylenecholesterol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##