data_KH1 # _chem_comp.id KH1 _chem_comp.name "5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H48 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VITAMIN D3" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-04-17 _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 460.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KH1 _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 1IE8 _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 KH1 O2 O2 O 0 1 N N N 16.944 17.921 34.259 3.880 -0.373 -6.896 O2 KH1 1 KH1 C1 C1 C 0 1 N N S 14.102 17.869 35.153 1.004 1.812 -5.862 C1 KH1 2 KH1 C2 C2 C 0 1 N N N 14.800 16.763 34.275 2.065 1.215 -6.792 C2 KH1 3 KH1 C3 C3 C 0 1 N N R 15.877 17.380 33.408 2.798 0.078 -6.079 C3 KH1 4 KH1 C4 C4 C 0 1 N N N 15.263 18.495 32.558 1.832 -1.082 -5.824 C4 KH1 5 KH1 C5 C5 C 0 1 N N N 14.516 19.551 33.346 0.667 -0.564 -5.004 C5 KH1 6 KH1 C6 C6 C 0 1 N N N 14.694 20.871 33.068 0.212 -1.230 -3.923 C6 KH1 7 KH1 C7 C7 C 0 1 N N N 14.093 22.011 33.760 -0.916 -0.697 -3.157 C7 KH1 8 KH1 C8 C8 C 0 1 N N N 13.843 23.209 33.222 -1.366 -1.355 -2.089 C8 KH1 9 KH1 C9 C9 C 0 1 N N N 14.120 23.612 31.809 -0.750 -2.664 -1.618 C9 KH1 10 KH1 C10 C10 C 0 1 N N N 13.573 19.009 34.347 0.051 0.702 -5.450 C10 KH1 11 KH1 C11 C11 C 0 1 N N N 12.747 24.044 31.160 -0.434 -2.607 -0.125 C11 KH1 12 KH1 C12 C12 C 0 1 N N N 12.003 25.116 31.910 -1.627 -2.083 0.691 C12 KH1 13 KH1 C13 C13 C 0 1 N N S 11.745 24.665 33.361 -1.974 -0.707 0.185 C13 KH1 14 KH1 C14 C14 C 0 1 N N S 13.151 24.269 33.986 -2.517 -0.858 -1.265 C14 KH1 15 KH1 C15 C15 C 0 1 N N N 12.830 24.093 35.488 -3.004 0.564 -1.552 C15 KH1 16 KH1 C16 C16 C 0 1 N N N 11.665 25.109 35.777 -3.704 0.962 -0.222 C16 KH1 17 KH1 C17 C17 C 0 1 N N S 11.324 25.725 34.359 -3.069 0.081 0.884 C17 KH1 18 KH1 C18 C18 C 0 1 N N N 10.768 23.434 33.372 -0.703 0.142 0.122 C18 KH1 19 KH1 C19 C19 C 0 1 N N N 12.308 19.490 34.449 -1.270 0.868 -5.484 C19 KH1 20 KH1 O1 O1 O 0 1 N N N 13.082 17.260 35.951 1.634 2.366 -4.705 O1 KH1 21 KH1 C20 C20 C 0 1 N N R 9.869 26.235 34.263 -2.471 0.960 1.985 C20 KH1 22 KH1 O4 O4 O 0 1 N N N 9.599 26.354 32.884 -1.834 0.134 2.961 O4 KH1 23 KH1 C22 C22 C 0 1 N N N 8.237 26.080 32.458 -0.759 0.898 3.511 C22 KH1 24 KH1 C23 C23 C 0 1 N N N 7.251 26.307 33.596 -0.031 0.066 4.569 C23 KH1 25 KH1 C25 C25 C 0 1 N N N 4.718 25.731 33.639 1.766 0.103 6.303 C25 KH1 26 KH1 O3 O3 O 0 1 N N N 4.645 26.763 34.593 0.821 -0.062 7.361 O3 KH1 27 KH1 C26 C26 C 0 1 N N N 3.937 26.288 32.479 2.982 0.873 6.822 C26 KH1 28 KH1 C27 C27 C 0 1 N N N 4.038 24.523 34.242 2.211 -1.269 5.795 C27 KH1 29 KH1 C21 C21 C 0 1 N N N 9.777 27.633 34.943 -3.584 1.771 2.651 C21 KH1 30 KH1 C24 C24 C 0 1 N N N 6.149 25.312 33.320 1.119 0.884 5.158 C24 KH1 31 KH1 C28 C28 C 0 1 N N N 4.234 23.236 33.383 2.859 -2.051 6.940 C28 KH1 32 KH1 C29 C29 C 0 1 N N N 4.512 27.555 31.830 2.542 2.258 7.301 C29 KH1 33 KH1 HO2 HO2 H 0 1 N N N 17.619 18.308 33.715 4.319 -1.085 -6.410 HO2 KH1 34 KH1 HC1 HC1 H 0 1 N N N 14.873 18.319 35.820 0.452 2.591 -6.387 HC1 KH1 35 KH1 HC21 1HC2 H 0 0 N N N 15.196 15.927 34.897 2.780 1.989 -7.070 HC21 KH1 36 KH1 HC22 2HC2 H 0 0 N N N 14.062 16.184 33.671 1.583 0.829 -7.690 HC22 KH1 37 KH1 HC3 HC3 H 0 1 N N N 16.311 16.603 32.735 3.189 0.439 -5.127 HC3 KH1 38 KH1 HC41 1HC4 H 0 0 N N N 16.043 18.969 31.918 2.344 -1.873 -5.275 HC41 KH1 39 KH1 HC42 2HC4 H 0 0 N N N 14.604 18.062 31.768 1.468 -1.472 -6.775 HC42 KH1 40 KH1 HC6 HC6 H 0 1 N N N 15.377 21.028 32.216 0.679 -2.156 -3.623 HC6 KH1 41 KH1 HC7 HC7 H 0 1 N N N 13.790 21.961 34.819 -1.383 0.229 -3.457 HC7 KH1 42 KH1 HC91 1HC9 H 0 0 N N N 14.905 24.398 31.727 -1.449 -3.478 -1.806 HC91 KH1 43 KH1 HC92 2HC9 H 0 0 N N N 14.645 22.820 31.226 0.170 -2.848 -2.173 HC92 KH1 44 KH1 H111 1H11 H 0 0 N N N 12.901 24.351 30.099 -0.177 -3.608 0.222 H111 KH1 45 KH1 H112 2H11 H 0 0 N N N 12.093 23.153 31.010 0.420 -1.948 0.032 H112 KH1 46 KH1 H121 1H12 H 0 0 N N N 12.529 26.098 31.865 -2.484 -2.744 0.557 H121 KH1 47 KH1 H122 2H12 H 0 0 N N N 11.061 25.411 31.391 -1.360 -2.031 1.746 H122 KH1 48 KH1 H14 H14 H 0 1 N N N 13.964 25.026 33.905 -3.347 -1.564 -1.297 H14 KH1 49 KH1 H151 1H15 H 0 0 N N N 12.596 23.042 35.779 -3.714 0.569 -2.379 H151 KH1 50 KH1 H152 2H15 H 0 0 N N N 13.713 24.217 36.156 -2.163 1.225 -1.759 H152 KH1 51 KH1 H161 1H16 H 0 0 N N N 10.789 24.662 36.303 -4.774 0.765 -0.289 H161 KH1 52 KH1 H162 2H16 H 0 0 N N N 11.903 25.867 36.558 -3.530 2.016 -0.008 H162 KH1 53 KH1 H17 H17 H 0 1 N N N 11.880 26.666 34.141 -3.814 -0.594 1.304 H17 KH1 54 KH1 H181 1H18 H 0 0 N N N 10.581 23.107 34.421 0.018 -0.331 -0.542 H181 KH1 55 KH1 H182 2H18 H 0 0 N N N 9.820 23.646 32.824 -0.949 1.135 -0.254 H182 KH1 56 KH1 H183 3H18 H 0 0 N N N 11.139 22.598 32.733 -0.275 0.229 1.121 H183 KH1 57 KH1 H191 1H19 H 0 0 N N N 11.604 19.085 35.195 -1.923 0.061 -5.185 H191 KH1 58 KH1 H192 2H19 H 0 0 N N N 11.917 20.332 33.853 -1.688 1.809 -5.809 H192 KH1 59 KH1 HO1 HO1 H 0 1 N N N 12.661 17.927 36.480 0.931 2.729 -4.150 HO1 KH1 60 KH1 H20 H20 H 0 1 N N N 9.144 25.551 34.765 -1.738 1.639 1.549 H20 KH1 61 KH1 H221 1H22 H 0 0 N N N 7.963 26.671 31.553 -1.155 1.804 3.970 H221 KH1 62 KH1 H222 2H22 H 0 0 N N N 8.139 25.055 32.028 -0.062 1.167 2.717 H222 KH1 63 KH1 H231 1H23 H 0 0 N N N 7.697 26.228 34.614 0.363 -0.839 4.110 H231 KH1 64 KH1 H232 2H23 H 0 0 N N N 6.903 27.361 33.700 -0.729 -0.202 5.362 H232 KH1 65 KH1 HO3 HO3 H 0 1 N N N 5.137 26.411 35.325 0.072 -0.551 6.992 HO3 KH1 66 KH1 H261 1H26 H 0 0 N N N 3.792 25.498 31.705 3.431 0.327 7.651 H261 KH1 67 KH1 H262 2H26 H 0 0 N N N 2.879 26.465 32.784 3.713 0.981 6.020 H262 KH1 68 KH1 H271 1H27 H 0 0 N N N 4.371 24.358 35.293 2.933 -1.143 4.988 H271 KH1 69 KH1 H272 2H27 H 0 0 N N N 2.956 24.721 34.425 1.345 -1.818 5.425 H272 KH1 70 KH1 H211 1H21 H 0 0 N N N 8.726 28.001 34.873 -4.318 1.092 3.087 H211 KH1 71 KH1 H212 2H21 H 0 0 N N N 10.154 27.620 35.992 -3.158 2.397 3.435 H212 KH1 72 KH1 H213 3H21 H 0 0 N N N 10.510 28.359 34.521 -4.070 2.401 1.906 H213 KH1 73 KH1 H241 1H24 H 0 0 N N N 6.207 24.985 32.255 0.735 1.832 5.536 H241 KH1 74 KH1 H242 2H24 H 0 0 N N N 6.377 24.355 33.846 1.861 1.076 4.383 H242 KH1 75 KH1 H281 1H28 H 0 0 N N N 3.732 22.345 33.827 3.175 -3.029 6.579 H281 KH1 76 KH1 H282 2H28 H 0 0 N N N 3.900 23.400 32.331 3.725 -1.502 7.310 H282 KH1 77 KH1 H283 3H28 H 0 0 N N N 5.315 23.037 33.199 2.137 -2.178 7.747 H283 KH1 78 KH1 H291 1H29 H 0 0 N N N 3.933 27.967 30.970 3.387 2.767 7.766 H291 KH1 79 KH1 H292 2H29 H 0 0 N N N 4.656 28.344 32.603 2.189 2.841 6.451 H292 KH1 80 KH1 H293 3H29 H 0 0 N N N 5.569 27.377 31.524 1.737 2.152 8.029 H293 KH1 81 # # 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 KH1 O2 C3 SING N N 1 KH1 O2 HO2 SING N N 2 KH1 C1 C2 SING N N 3 KH1 C1 C10 SING N N 4 KH1 C1 O1 SING N N 5 KH1 C1 HC1 SING N N 6 KH1 C2 C3 SING N N 7 KH1 C2 HC21 SING N N 8 KH1 C2 HC22 SING N N 9 KH1 C3 C4 SING N N 10 KH1 C3 HC3 SING N N 11 KH1 C4 C5 SING N N 12 KH1 C4 HC41 SING N N 13 KH1 C4 HC42 SING N N 14 KH1 C5 C6 DOUB N Z 15 KH1 C5 C10 SING N N 16 KH1 C6 C7 SING N N 17 KH1 C6 HC6 SING N N 18 KH1 C7 C8 DOUB N E 19 KH1 C7 HC7 SING N N 20 KH1 C8 C9 SING N N 21 KH1 C8 C14 SING N N 22 KH1 C9 C11 SING N N 23 KH1 C9 HC91 SING N N 24 KH1 C9 HC92 SING N N 25 KH1 C10 C19 DOUB N N 26 KH1 C11 C12 SING N N 27 KH1 C11 H111 SING N N 28 KH1 C11 H112 SING N N 29 KH1 C12 C13 SING N N 30 KH1 C12 H121 SING N N 31 KH1 C12 H122 SING N N 32 KH1 C13 C14 SING N N 33 KH1 C13 C17 SING N N 34 KH1 C13 C18 SING N N 35 KH1 C14 C15 SING N N 36 KH1 C14 H14 SING N N 37 KH1 C15 C16 SING N N 38 KH1 C15 H151 SING N N 39 KH1 C15 H152 SING N N 40 KH1 C16 C17 SING N N 41 KH1 C16 H161 SING N N 42 KH1 C16 H162 SING N N 43 KH1 C17 C20 SING N N 44 KH1 C17 H17 SING N N 45 KH1 C18 H181 SING N N 46 KH1 C18 H182 SING N N 47 KH1 C18 H183 SING N N 48 KH1 C19 H191 SING N N 49 KH1 C19 H192 SING N N 50 KH1 O1 HO1 SING N N 51 KH1 C20 O4 SING N N 52 KH1 C20 C21 SING N N 53 KH1 C20 H20 SING N N 54 KH1 O4 C22 SING N N 55 KH1 C22 C23 SING N N 56 KH1 C22 H221 SING N N 57 KH1 C22 H222 SING N N 58 KH1 C23 C24 SING N N 59 KH1 C23 H231 SING N N 60 KH1 C23 H232 SING N N 61 KH1 C25 O3 SING N N 62 KH1 C25 C26 SING N N 63 KH1 C25 C27 SING N N 64 KH1 C25 C24 SING N N 65 KH1 O3 HO3 SING N N 66 KH1 C26 C29 SING N N 67 KH1 C26 H261 SING N N 68 KH1 C26 H262 SING N N 69 KH1 C27 C28 SING N N 70 KH1 C27 H271 SING N N 71 KH1 C27 H272 SING N N 72 KH1 C21 H211 SING N N 73 KH1 C21 H212 SING N N 74 KH1 C21 H213 SING N N 75 KH1 C24 H241 SING N N 76 KH1 C24 H242 SING N N 77 KH1 C28 H281 SING N N 78 KH1 C28 H282 SING N N 79 KH1 C28 H283 SING N N 80 KH1 C29 H291 SING N N 81 KH1 C29 H292 SING N N 82 KH1 C29 H293 SING N N 83 # # 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 KH1 SMILES ACDLabs 10.04 "OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(OCCCC(O)(CC)CC)C)CCC12)CC(O)C3" KH1 SMILES_CANONICAL CACTVS 3.341 "CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C" KH1 SMILES CACTVS 3.341 "CCC(O)(CC)CCCO[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C" KH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O" KH1 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O" KH1 InChI InChI 1.03 "InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1" KH1 InChIKey InChI 1.03 KLZOTDOJMRMLDX-YBBVPDDNSA-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 KH1 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,3R,5Z,7E,14beta,17alpha,20R)-20-[(4-ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol" KH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxy-hexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-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 KH1 "Create component" 2001-04-17 RCSB KH1 "Modify descriptor" 2011-06-04 RCSB KH1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KH1 _pdbx_chem_comp_synonyms.name "1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VITAMIN D3" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##