data_23R # _chem_comp.id 23R _chem_comp.name "(1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H46 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-25 _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 458.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 23R _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 3A40 _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 23R O3 O3 O 0 1 N N N 17.010 17.693 34.576 7.422 -1.115 -1.539 O3 23R 1 23R C3 C3 C 0 1 N N R 15.955 17.117 33.784 6.114 -1.087 -0.964 C3 23R 2 23R C2 C2 C 0 1 N N S 14.876 16.540 34.696 6.010 -2.165 0.115 C2 23R 3 23R C29 C29 C 0 1 N N N 13.902 15.643 33.905 6.420 -3.516 -0.475 C29 23R 4 23R C1 C1 C 0 1 N N S 14.202 17.650 35.510 4.569 -2.250 0.627 C1 23R 5 23R O1 O1 O 0 1 N N N 13.167 17.105 36.329 3.699 -2.626 -0.442 O1 23R 6 23R C10 C10 C 0 1 N N N 13.706 18.761 34.620 4.169 -0.886 1.155 C10 23R 7 23R C19 C19 C 0 1 N N N 12.467 19.250 34.719 3.558 -0.744 2.331 C19 23R 8 23R C4 C4 C 0 1 N N N 15.403 18.183 32.840 5.859 0.292 -0.347 C4 23R 9 23R C5 C5 C 0 1 N N N 14.617 19.233 33.575 4.490 0.278 0.303 C5 23R 10 23R C6 C6 C 0 1 N N N 14.769 20.526 33.210 3.606 1.279 0.112 C6 23R 11 23R C7 C7 C 0 1 N N N 14.128 21.693 33.832 2.292 1.229 0.757 C7 23R 12 23R C8 C8 C 0 1 N N N 13.927 22.891 33.235 1.419 2.219 0.569 C8 23R 13 23R C9 C9 C 0 1 N N N 14.256 23.182 31.781 1.731 3.426 -0.304 C9 23R 14 23R C11 C11 C 0 1 N N N 12.978 23.698 31.087 0.606 3.671 -1.308 C11 23R 15 23R C12 C12 C 0 1 N N N 12.213 24.792 31.848 -0.775 3.658 -0.632 C12 23R 16 23R C14 C14 C 0 1 N N S 13.276 24.051 33.952 0.058 2.220 1.198 C14 23R 17 23R C13 C13 C 0 1 N N S 11.927 24.387 33.300 -0.949 2.307 0.022 C13 23R 18 23R C18 C18 C 0 1 N N N 10.955 23.188 33.321 -0.628 1.209 -0.993 C18 23R 19 23R C15 C15 C 0 1 N N N 13.013 23.960 35.452 -0.388 0.921 1.873 C15 23R 20 23R C16 C16 C 0 1 N N N 11.886 24.991 35.649 -1.939 1.031 1.840 C16 23R 21 23R C17 C17 C 0 1 N N S 11.492 25.524 34.249 -2.282 1.990 0.681 C17 23R 22 23R C20 C20 C 0 1 N N S 10.077 26.136 34.132 -3.214 1.293 -0.312 C20 23R 23 23R C22 C22 C 0 1 N N N 8.973 25.279 34.738 -4.566 0.989 0.362 C22 23R 24 23R C21 C21 C 0 1 N N N 10.087 27.512 34.803 -3.431 2.184 -1.536 C21 23R 25 23R O20 O20 O 0 1 N N N 9.754 26.280 32.741 -2.645 0.035 -0.714 O20 23R 26 23R C24 C24 C 0 1 N N N 8.336 26.222 32.584 -3.745 -0.878 -0.920 C24 23R 27 23R C23 C23 C 0 1 N N R 7.826 25.364 33.747 -4.712 -0.547 0.245 C23 23R 28 23R C25 C25 C 0 1 N N N 6.624 25.957 34.482 -6.149 -0.934 -0.111 C25 23R 29 23R C26 C26 C 0 1 N N N 5.238 25.756 33.864 -6.286 -2.458 -0.096 C26 23R 30 23R C28 C28 C 0 1 N N N 4.706 24.349 34.065 -5.947 -2.986 1.299 C28 23R 31 23R C27 C27 C 0 1 N N N 5.160 26.187 32.406 -7.723 -2.844 -0.452 C27 23R 32 23R O26 O26 O 0 1 N N N 4.389 26.630 34.609 -5.389 -3.026 -1.052 O26 23R 33 23R HO3 HO3 H 0 1 N N N 17.780 17.820 34.034 7.561 -0.456 -2.233 HO3 23R 34 23R H3 H3 H 0 1 N N N 16.342 16.287 33.174 5.373 -1.278 -1.740 H3 23R 35 23R H2 H2 H 0 1 N N N 15.342 15.874 35.437 6.674 -1.915 0.943 H2 23R 36 23R H29 H29 H 0 1 N N N 13.016 15.429 34.522 7.448 -3.459 -0.834 H29 23R 37 23R H29A H29A H 0 0 N N N 13.592 16.161 32.985 6.346 -4.286 0.294 H29A 23R 38 23R H29B H29B H 0 0 N N N 14.403 14.699 33.644 5.759 -3.766 -1.304 H29B 23R 39 23R H1 H1 H 0 1 N N N 14.951 18.100 36.178 4.506 -2.987 1.428 H1 23R 40 23R HO1 HO1 H 0 1 N N N 13.493 16.984 37.213 2.769 -2.698 -0.187 HO1 23R 41 23R H19 H19 H 0 1 N N N 12.344 20.032 33.984 3.337 -1.613 2.933 H19 23R 42 23R H19A H19A H 0 0 N N N 11.713 18.918 35.418 3.285 0.240 2.682 H19A 23R 43 23R H4 H4 H 0 1 N N N 16.246 18.669 32.327 6.620 0.504 0.405 H4 23R 44 23R H4A H4A H 0 1 N N N 14.728 17.689 32.125 5.888 1.054 -1.125 H4A 23R 45 23R H6 H6 H 0 1 N N N 15.428 20.721 32.377 3.868 2.118 -0.516 H6 23R 46 23R H7 H7 H 0 1 N N N 13.789 21.586 34.852 2.031 0.391 1.386 H7 23R 47 23R H9 H9 H 0 1 N N N 15.046 23.945 31.723 1.847 4.306 0.328 H9 23R 48 23R H9A H9A H 0 1 N N N 14.613 22.268 31.284 2.661 3.248 -0.844 H9A 23R 49 23R H11 H11 H 0 1 N N N 13.274 24.116 30.114 0.760 4.640 -1.783 H11 23R 50 23R H11A H11A H 0 0 N N N 12.296 22.837 31.019 0.635 2.894 -2.072 H11A 23R 51 23R H12 H12 H 0 1 N N N 12.821 25.709 31.852 -0.825 4.443 0.122 H12 23R 52 23R H12A H12A H 0 0 N N N 11.250 24.951 31.341 -1.554 3.810 -1.379 H12A 23R 53 23R H14 H14 H 0 1 N N N 14.058 24.818 33.846 -0.056 3.071 1.869 H14 23R 54 23R H18 H18 H 0 1 N N N 10.724 22.885 32.289 0.385 1.347 -1.370 H18 23R 55 23R H18A H18A H 0 0 N N N 11.422 22.347 33.854 -0.707 0.234 -0.512 H18A 23R 56 23R H18B H18B H 0 0 N N N 10.026 23.478 33.834 -1.334 1.263 -1.822 H18B 23R 57 23R H15 H15 H 0 1 N N N 12.703 22.949 35.755 -0.051 0.054 1.304 H15 23R 58 23R H15A H15A H 0 0 N N N 13.903 24.161 36.066 -0.026 0.875 2.900 H15A 23R 59 23R H16 H16 H 0 1 N N N 11.019 24.516 36.131 -2.381 0.051 1.665 H16 23R 60 23R H16A H16A H 0 0 N N N 12.224 25.815 36.295 -2.305 1.445 2.780 H16A 23R 61 23R H17 H17 H 0 1 N N N 12.006 26.453 33.960 -2.745 2.903 1.058 H17 23R 62 23R H22 H22 H 0 1 N N N 9.307 24.239 34.868 -4.547 1.292 1.409 H22 23R 63 23R H22A H22A H 0 0 N N N 8.681 25.630 35.739 -5.377 1.491 -0.167 H22A 23R 64 23R H21 H21 H 0 1 N N N 10.089 27.388 35.896 -2.481 2.335 -2.049 H21 23R 65 23R H21A H21A H 0 0 N N N 10.988 28.063 34.495 -4.138 1.706 -2.214 H21A 23R 66 23R H21B H21B H 0 0 N N N 9.191 28.074 34.500 -3.829 3.148 -1.217 H21B 23R 67 23R H24 H24 H 0 1 N N N 7.898 27.230 32.622 -4.224 -0.691 -1.881 H24 23R 68 23R H24A H24A H 0 0 N N N 8.054 25.794 31.611 -3.404 -1.911 -0.854 H24A 23R 69 23R H23 H23 H 0 1 N N N 7.498 24.396 33.340 -4.395 -1.039 1.165 H23 23R 70 23R H25 H25 H 0 1 N N N 6.598 25.490 35.478 -6.833 -0.500 0.618 H25 23R 71 23R H25A H25A H 0 0 N N N 6.788 27.044 34.458 -6.390 -0.557 -1.105 H25A 23R 72 23R H28 H28 H 0 1 N N N 4.577 23.862 33.087 -6.632 -2.552 2.028 H28 23R 73 23R H28A H28A H 0 0 N N N 5.419 23.771 34.671 -6.045 -4.072 1.310 H28A 23R 74 23R H28B H28B H 0 0 N N N 3.736 24.394 34.582 -4.924 -2.711 1.553 H28B 23R 75 23R H27 H27 H 0 1 N N N 5.141 27.285 32.348 -7.964 -2.467 -1.446 H27 23R 76 23R H27A H27A H 0 0 N N N 6.038 25.807 31.864 -7.820 -3.930 -0.442 H27A 23R 77 23R H27B H27B H 0 0 N N N 4.244 25.781 31.952 -8.407 -2.410 0.276 H27B 23R 78 23R HO26 HO26 H 0 0 N N N 4.200 26.243 35.456 -5.545 -2.735 -1.960 HO26 23R 79 # 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 23R O3 C3 SING N N 1 23R C3 C2 SING N N 2 23R C3 C4 SING N N 3 23R C2 C29 SING N N 4 23R C2 C1 SING N N 5 23R C1 O1 SING N N 6 23R C1 C10 SING N N 7 23R C10 C19 DOUB N N 8 23R C10 C5 SING N N 9 23R C4 C5 SING N N 10 23R C5 C6 DOUB N N 11 23R C6 C7 SING N N 12 23R C7 C8 DOUB N N 13 23R C8 C9 SING N N 14 23R C8 C14 SING N N 15 23R C9 C11 SING N N 16 23R C11 C12 SING N N 17 23R C12 C13 SING N N 18 23R C14 C13 SING N N 19 23R C14 C15 SING N N 20 23R C13 C18 SING N N 21 23R C13 C17 SING N N 22 23R C15 C16 SING N Z 23 23R C16 C17 SING N N 24 23R C17 C20 SING N N 25 23R C20 C22 SING N E 26 23R C20 C21 SING N N 27 23R C20 O20 SING N N 28 23R C22 C23 SING N N 29 23R O20 C24 SING N N 30 23R C24 C23 SING N N 31 23R C23 C25 SING N N 32 23R C25 C26 SING N N 33 23R C26 C28 SING N N 34 23R C26 C27 SING N N 35 23R C26 O26 SING N N 36 23R O3 HO3 SING N N 37 23R C3 H3 SING N N 38 23R C2 H2 SING N N 39 23R C29 H29 SING N N 40 23R C29 H29A SING N N 41 23R C29 H29B SING N N 42 23R C1 H1 SING N N 43 23R O1 HO1 SING N N 44 23R C19 H19 SING N N 45 23R C19 H19A SING N N 46 23R C4 H4 SING N N 47 23R C4 H4A SING N N 48 23R C6 H6 SING N N 49 23R C7 H7 SING N N 50 23R C9 H9 SING N N 51 23R C9 H9A SING N N 52 23R C11 H11 SING N N 53 23R C11 H11A SING N N 54 23R C12 H12 SING N N 55 23R C12 H12A SING N N 56 23R C14 H14 SING N N 57 23R C18 H18 SING N N 58 23R C18 H18A SING N N 59 23R C18 H18B SING N N 60 23R C15 H15 SING N N 61 23R C15 H15A SING N N 62 23R C16 H16 SING N N 63 23R C16 H16A SING N N 64 23R C17 H17 SING N N 65 23R C22 H22 SING N N 66 23R C22 H22A SING N N 67 23R C21 H21 SING N N 68 23R C21 H21A SING N N 69 23R C21 H21B SING N N 70 23R C24 H24 SING N N 71 23R C24 H24A SING N N 72 23R C23 H23 SING N N 73 23R C25 H25 SING N N 74 23R C25 H25A SING N N 75 23R C28 H28 SING N N 76 23R C28 H28A SING N N 77 23R C28 H28B SING N N 78 23R C27 H27 SING N N 79 23R C27 H27A SING N N 80 23R C27 H27B SING N N 81 23R O26 HO26 SING N N 82 # 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 23R SMILES ACDLabs 10.04 "OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)C(C)C(O)C2)CCCC34C)(C)C" 23R SMILES_CANONICAL CACTVS 3.341 "C[C@H]1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@H](CO4)CC(C)(C)O)/C(=C)[C@H]1O" 23R SMILES CACTVS 3.341 "C[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH]2CC[CH]3[C]4(C)C[CH](CO4)CC(C)(C)O)C(=C)[CH]1O" 23R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@]4(C[C@H](CO4)CC(C)(C)O)C)C)/C(=C)[C@H]1O)O" 23R SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(CC(=CC=C2CCCC3(C2CCC3C4(CC(CO4)CC(C)(C)O)C)C)C(=C)C1O)O" 23R InChI InChI 1.03 "InChI=1S/C29H46O4/c1-18-22(14-24(30)19(2)26(18)31)10-9-21-8-7-13-28(5)23(21)11-12-25(28)29(6)16-20(17-33-29)15-27(3,4)32/h9-10,19-20,23-26,30-32H,1,7-8,11-17H2,2-6H3/b21-9+,22-10-/t19-,20+,23-,24+,25-,26+,28-,29-/m0/s1" 23R InChIKey InChI 1.03 CDTXSCLKUNDXBZ-MWPSFRNWSA-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 23R "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol" 23R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4R)-4-(2-hydroxy-2-methyl-propyl)-2-methyl-oxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-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 23R "Create component" 2009-06-25 PDBJ 23R "Modify descriptor" 2011-06-04 RCSB #