data_L39 # _chem_comp.id L39 _chem_comp.name "(3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H41 I O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-22 _chem_comp.pdbx_modified_date 2013-05-10 _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 540.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L39 _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 4F4B _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 L39 I1 I1 I 0 1 N N N -8.650 18.218 0.700 8.186 0.179 -0.599 I1 L39 1 L39 C18 C18 C 0 1 N N N -4.616 11.680 -1.232 -2.124 -0.508 -0.974 C18 L39 2 L39 C13 C13 C 0 1 N N S -3.556 11.879 -0.125 -2.253 -0.597 0.548 C13 L39 3 L39 C12 C12 C 0 1 N N N -2.111 11.649 -0.702 -3.076 -1.813 0.925 C12 L39 4 L39 C11 C11 C 0 1 N N N -1.889 10.143 -1.105 -4.404 -1.713 0.157 C11 L39 5 L39 C9 C9 C 0 1 N N S -2.248 9.112 0.075 -5.142 -0.414 0.466 C9 L39 6 L39 C10 C10 C 0 1 N N R -2.146 7.584 -0.342 -6.403 -0.326 -0.378 C10 L39 7 L39 C19 C19 C 0 1 N N N -2.962 7.325 -1.606 -6.072 -0.827 -1.785 C19 L39 8 L39 C1 C1 C 0 1 N N N -0.594 7.363 -0.581 -7.483 -1.245 0.198 C1 L39 9 L39 C2 C2 C 0 1 N N N -0.274 5.844 -0.756 -8.752 -1.133 -0.650 C2 L39 10 L39 C3 C3 C 0 1 N N S -0.681 5.069 0.485 -9.293 0.296 -0.579 C3 L39 11 L39 O1 O1 O 0 1 N N N -0.333 3.693 0.274 -10.524 0.376 -1.300 O1 L39 12 L39 C4 C4 C 0 1 N N N -2.180 5.345 0.934 -8.275 1.258 -1.199 C4 L39 13 L39 C5 C5 C 0 1 N N N -2.555 6.717 0.776 -6.943 1.069 -0.493 C5 L39 14 L39 C6 C6 C 0 1 N N N -3.222 7.237 1.887 -6.341 2.121 -0.022 C6 L39 15 L39 C7 C7 C 0 1 N N N -3.750 8.534 2.001 -5.028 2.056 0.702 C7 L39 16 L39 C8 C8 C 0 1 N N S -3.627 9.389 0.767 -4.255 0.818 0.237 C8 L39 17 L39 C14 C14 C 0 1 N N S -3.689 10.926 1.150 -3.000 0.653 1.089 C14 L39 18 L39 C15 C15 C 0 1 N N N -4.958 11.369 1.872 -1.925 1.733 0.933 C15 L39 19 L39 C16 C16 C 0 1 N N N -4.914 12.980 1.622 -0.649 1.022 1.387 C16 L39 20 L39 O16 O16 O 0 1 N N N -5.988 13.669 1.677 0.350 1.546 1.819 O16 L39 21 L39 C17 C17 C 0 1 N N R -3.772 13.295 0.611 -0.877 -0.474 1.193 C17 L39 22 L39 C20 C20 C 0 1 N N S -4.067 14.479 -0.363 0.195 -1.056 0.269 C20 L39 23 L39 C21 C21 C 0 1 N N N -2.872 14.762 -1.246 -0.018 -2.565 0.129 C21 L39 24 L39 C22 C22 C 0 1 N N N -4.052 15.807 0.441 1.559 -0.794 0.854 C22 L39 25 L39 O22 O22 O 0 1 N N N -3.496 15.830 1.609 1.698 -0.721 2.052 O22 L39 26 L39 C23 C23 C 0 1 N N N -5.277 16.636 0.229 2.748 -0.623 -0.055 C23 L39 27 L39 C24 C24 C 0 1 N N N -5.272 17.754 1.300 4.001 -0.370 0.786 C24 L39 28 L39 C25 C25 C 0 1 N N R -6.284 17.376 2.386 5.209 -0.196 -0.137 C25 L39 29 L39 C27 C27 C 0 1 N N N -5.601 17.226 3.743 5.027 1.066 -0.982 C27 L39 30 L39 C26 C26 C 0 1 N N N -7.387 18.435 2.436 6.480 -0.067 0.705 C26 L39 31 L39 H1 H1 H 0 1 N N N -5.620 11.844 -0.813 -1.577 -1.376 -1.343 H1 L39 32 L39 H2 H2 H 0 1 N N N -4.436 12.399 -2.045 -3.117 -0.487 -1.423 H2 L39 33 L39 H3 H3 H 0 1 N N N -4.546 10.655 -1.626 -1.585 0.401 -1.241 H3 L39 34 L39 H4 H4 H 0 1 N N N -1.371 11.928 0.063 -2.549 -2.723 0.639 H4 L39 35 L39 H5 H5 H 0 1 N N N -1.975 12.282 -1.592 -3.266 -1.816 1.998 H5 L39 36 L39 H6 H6 H 0 1 N N N -2.525 9.916 -1.973 -4.200 -1.760 -0.913 H6 L39 37 L39 H7 H7 H 0 1 N N N -0.832 10.007 -1.379 -5.038 -2.556 0.433 H7 L39 38 L39 H8 H8 H 0 1 N N N -1.481 9.266 0.849 -5.442 -0.431 1.513 H8 L39 39 L39 H9 H9 H 0 1 N N N -4.029 7.490 -1.395 -5.729 -1.860 -1.732 H9 L39 40 L39 H10 H10 H 0 1 N N N -2.635 8.012 -2.400 -6.964 -0.772 -2.409 H10 L39 41 L39 H11 H11 H 0 1 N N N -2.809 6.286 -1.934 -5.288 -0.205 -2.217 H11 L39 42 L39 H12 H12 H 0 1 N N N -0.036 7.752 0.283 -7.128 -2.276 0.186 H12 L39 43 L39 H13 H13 H 0 1 N N N -0.288 7.904 -1.489 -7.704 -0.949 1.224 H13 L39 44 L39 H14 H14 H 0 1 N N N -0.827 5.455 -1.624 -8.519 -1.381 -1.685 H14 L39 45 L39 H15 H15 H 0 1 N N N 0.806 5.718 -0.923 -9.504 -1.824 -0.271 H15 L39 46 L39 H16 H16 H 0 1 N N N -0.052 5.445 1.305 -9.463 0.569 0.462 H16 L39 47 L39 H17 H17 H 0 1 N N N -0.577 3.183 1.038 -10.925 1.256 -1.298 H17 L39 48 L39 H18 H18 H 0 1 N N N -2.851 4.723 0.324 -8.162 1.039 -2.261 H18 L39 49 L39 H19 H19 H 0 1 N N N -2.287 5.070 1.994 -8.616 2.286 -1.071 H19 L39 50 L39 H20 H20 H 0 1 N N N -3.343 6.582 2.737 -6.806 3.086 -0.159 H20 L39 51 L39 H21 H21 H 0 1 N N N -3.225 9.044 2.822 -4.447 2.952 0.483 H21 L39 52 L39 H22 H22 H 0 1 N N N -4.818 8.446 2.248 -5.207 1.992 1.776 H22 L39 53 L39 H23 H23 H 0 1 N N N -4.441 9.159 0.063 -3.984 0.898 -0.816 H23 L39 54 L39 H24 H24 H 0 1 N N N -2.831 11.136 1.806 -3.266 0.515 2.136 H24 L39 55 L39 H25 H25 H 0 1 N N N -5.855 10.916 1.426 -1.841 2.046 -0.108 H25 L39 56 L39 H26 H26 H 0 1 N N N -4.918 11.126 2.944 -2.142 2.588 1.574 H26 L39 57 L39 H27 H27 H 0 1 N N N -2.857 13.527 1.176 -0.864 -0.985 2.155 H27 L39 58 L39 H28 H28 H 0 1 N N N -5.000 14.337 -0.928 0.124 -0.586 -0.711 H28 L39 59 L39 H29 H29 H 0 1 N N N -2.703 13.909 -1.920 0.009 -3.029 1.115 H29 L39 60 L39 H30 H30 H 0 1 N N N -3.062 15.667 -1.841 -0.986 -2.753 -0.335 H30 L39 61 L39 H31 H31 H 0 1 N N N -1.981 14.916 -0.619 0.771 -2.987 -0.493 H31 L39 62 L39 H34 H34 H 0 1 N N N -5.261 17.080 -0.777 2.886 -1.527 -0.648 H34 L39 63 L39 H35 H35 H 0 1 N N N -6.176 16.013 0.341 2.579 0.225 -0.719 H35 L39 64 L39 H36 H36 H 0 1 N N N -4.268 17.844 1.741 3.864 0.535 1.380 H36 L39 65 L39 H37 H37 H 0 1 N N N -5.558 18.712 0.841 4.170 -1.217 1.450 H37 L39 66 L39 H38 H38 H 0 1 N N N -6.739 16.412 2.116 5.293 -1.063 -0.792 H38 L39 67 L39 H39 H39 H 0 1 N N N -6.349 16.955 4.503 4.122 0.975 -1.582 H39 L39 68 L39 H40 H40 H 0 1 N N N -4.837 16.437 3.683 4.943 1.934 -0.327 H40 L39 69 L39 H41 H41 H 0 1 N N N -5.125 18.178 4.021 5.887 1.191 -1.639 H41 L39 70 L39 H42 H42 H 0 1 N N N -6.935 19.438 2.440 6.609 -0.966 1.308 H42 L39 71 L39 H43 H43 H 0 1 N N N -7.987 18.299 3.348 6.395 0.800 1.361 H43 L39 72 # 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 L39 C19 C10 SING N N 1 L39 C21 C20 SING N N 2 L39 C18 C13 SING N N 3 L39 C11 C12 SING N N 4 L39 C11 C9 SING N N 5 L39 C2 C1 SING N N 6 L39 C2 C3 SING N N 7 L39 C12 C13 SING N N 8 L39 C1 C10 SING N N 9 L39 C20 C22 SING N N 10 L39 C20 C17 SING N N 11 L39 C10 C9 SING N N 12 L39 C10 C5 SING N N 13 L39 C13 C17 SING N N 14 L39 C13 C14 SING N N 15 L39 C9 C8 SING N N 16 L39 C23 C22 SING N N 17 L39 C23 C24 SING N N 18 L39 O1 C3 SING N N 19 L39 C22 O22 DOUB N N 20 L39 C3 C4 SING N N 21 L39 C17 C16 SING N N 22 L39 I1 C26 SING N N 23 L39 C8 C14 SING N N 24 L39 C8 C7 SING N N 25 L39 C5 C4 SING N N 26 L39 C5 C6 DOUB N N 27 L39 C14 C15 SING N N 28 L39 C24 C25 SING N N 29 L39 C16 O16 DOUB N N 30 L39 C16 C15 SING N N 31 L39 C6 C7 SING N N 32 L39 C25 C26 SING N N 33 L39 C25 C27 SING N N 34 L39 C18 H1 SING N N 35 L39 C18 H2 SING N N 36 L39 C18 H3 SING N N 37 L39 C12 H4 SING N N 38 L39 C12 H5 SING N N 39 L39 C11 H6 SING N N 40 L39 C11 H7 SING N N 41 L39 C9 H8 SING N N 42 L39 C19 H9 SING N N 43 L39 C19 H10 SING N N 44 L39 C19 H11 SING N N 45 L39 C1 H12 SING N N 46 L39 C1 H13 SING N N 47 L39 C2 H14 SING N N 48 L39 C2 H15 SING N N 49 L39 C3 H16 SING N N 50 L39 O1 H17 SING N N 51 L39 C4 H18 SING N N 52 L39 C4 H19 SING N N 53 L39 C6 H20 SING N N 54 L39 C7 H21 SING N N 55 L39 C7 H22 SING N N 56 L39 C8 H23 SING N N 57 L39 C14 H24 SING N N 58 L39 C15 H25 SING N N 59 L39 C15 H26 SING N N 60 L39 C17 H27 SING N N 61 L39 C20 H28 SING N N 62 L39 C21 H29 SING N N 63 L39 C21 H30 SING N N 64 L39 C21 H31 SING N N 65 L39 C23 H34 SING N N 66 L39 C23 H35 SING N N 67 L39 C24 H36 SING N N 68 L39 C24 H37 SING N N 69 L39 C25 H38 SING N N 70 L39 C27 H39 SING N N 71 L39 C27 H40 SING N N 72 L39 C27 H41 SING N N 73 L39 C26 H42 SING N N 74 L39 C26 H43 SING N N 75 # 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 L39 SMILES ACDLabs 12.01 "ICC(C)CCC(=O)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C" L39 InChI InChI 1.03 "InChI=1S/C27H41IO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1" L39 InChIKey InChI 1.03 AWHQELOUIOILMT-WQTURIIHSA-N L39 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](CI)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" L39 SMILES CACTVS 3.370 "C[CH](CI)CCC(=O)[CH](C)[CH]1C(=O)C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C" L39 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CI" L39 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CI" # 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 L39 "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-dione" L39 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodanyl-6-methyl-3-oxidanylidene-heptan-2-yl]-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L39 "Create component" 2012-05-22 RCSB L39 "Initial release" 2013-05-15 RCSB #