data_DHT # _chem_comp.id DHT _chem_comp.name 5-ALPHA-DIHYDROTESTOSTERONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H30 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 290.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DHT _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 1D2S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DHT C1 C1 C 0 1 N N N 24.117 10.029 30.871 1.473 -0.559 -2.414 C1 DHT 1 DHT C2 C2 C 0 1 N N N 25.617 10.208 30.707 1.546 0.079 -3.804 C2 DHT 2 DHT C3 C3 C 0 1 N N N 25.924 11.688 30.926 0.192 -0.059 -4.464 C3 DHT 3 DHT O3 O3 O 0 1 N N N 26.749 12.216 30.197 0.086 -0.531 -5.571 O3 DHT 4 DHT C4 C4 C 0 1 N N N 25.328 12.355 32.098 -1.024 0.408 -3.699 C4 DHT 5 DHT C5 C5 C 0 1 N N S 23.815 12.113 32.210 -1.008 -0.232 -2.305 C5 DHT 6 DHT C6 C6 C 0 1 N N N 23.168 12.812 33.411 -2.158 0.355 -1.483 C6 DHT 7 DHT C7 C7 C 0 1 N N N 21.655 12.694 33.348 -2.152 -0.246 -0.077 C7 DHT 8 DHT C8 C8 C 0 1 N N R 21.215 11.215 33.253 -0.825 0.088 0.606 C8 DHT 9 DHT C9 C9 C 0 1 N N S 21.931 10.495 32.079 0.323 -0.524 -0.208 C9 DHT 10 DHT C10 C10 C 0 1 N N S 23.482 10.586 32.152 0.308 0.076 -1.615 C10 DHT 11 DHT C11 C11 C 0 1 N N N 21.395 9.053 31.952 1.675 -0.271 0.450 C11 DHT 12 DHT C12 C12 C 0 1 N N N 19.895 8.869 31.912 1.698 -0.789 1.898 C12 DHT 13 DHT C13 C13 C 0 1 N N S 19.209 9.618 33.045 0.572 -0.097 2.642 C13 DHT 14 DHT C14 C14 C 0 1 N N S 19.714 11.076 33.065 -0.762 -0.557 1.996 C14 DHT 15 DHT C15 C15 C 0 1 N N N 18.801 11.714 34.111 -1.795 -0.060 3.013 C15 DHT 16 DHT C16 C16 C 0 1 N N N 17.427 11.093 33.807 -1.135 -0.405 4.376 C16 DHT 17 DHT C17 C17 C 0 1 N N S 17.732 9.909 32.867 0.398 -0.468 4.111 C17 DHT 18 DHT O17 O17 O 0 1 N N N 16.863 8.809 33.148 1.085 0.455 4.958 O17 DHT 19 DHT C18 C18 C 0 1 N N N 19.469 8.936 34.412 0.717 1.419 2.506 C18 DHT 20 DHT C19 C19 C 0 1 N N N 24.006 9.879 33.424 0.511 1.590 -1.535 C19 DHT 21 DHT H11 1H1 H 0 1 N N N 23.593 10.452 29.982 1.300 -1.630 -2.516 H11 DHT 22 DHT H12 2H1 H 0 1 N N N 23.858 8.949 30.767 2.413 -0.392 -1.888 H12 DHT 23 DHT H21 1H2 H 0 1 N N N 26.211 9.536 31.369 2.301 -0.430 -4.403 H21 DHT 24 DHT H22 2H2 H 0 1 N N N 25.998 9.823 29.732 1.802 1.134 -3.710 H22 DHT 25 DHT H41 1H4 H 0 1 N N N 25.851 12.058 33.036 -1.927 0.106 -4.229 H41 DHT 26 DHT H42 2H4 H 0 1 N N N 25.560 13.445 32.099 -1.000 1.493 -3.602 H42 DHT 27 DHT H5 H5 H 0 1 N N N 23.351 12.593 31.317 -1.140 -1.310 -2.397 H5 DHT 28 DHT H61 1H6 H 0 1 N N N 23.572 12.432 34.378 -3.106 0.127 -1.971 H61 DHT 29 DHT H62 2H6 H 0 1 N N N 23.496 13.873 33.498 -2.038 1.437 -1.415 H62 DHT 30 DHT H71 1H7 H 0 1 N N N 21.166 13.213 34.205 -2.265 -1.328 -0.144 H71 DHT 31 DHT H72 2H7 H 0 1 N N N 21.230 13.302 32.516 -2.976 0.172 0.500 H72 DHT 32 DHT H8 H8 H 0 1 N N N 21.501 10.740 34.220 -0.701 1.169 0.670 H8 DHT 33 DHT H9 H9 H 0 1 N N N 21.683 11.034 31.134 0.165 -1.600 -0.284 H9 DHT 34 DHT H111 1H11 H 0 0 N N N 21.850 8.567 31.057 1.876 0.799 0.451 H111 DHT 35 DHT H112 2H11 H 0 0 N N N 21.822 8.427 32.769 2.451 -0.779 -0.122 H112 DHT 36 DHT H121 1H12 H 0 0 N N N 19.475 9.157 30.920 2.654 -0.547 2.363 H121 DHT 37 DHT H122 2H12 H 0 0 N N N 19.616 7.789 31.910 1.542 -1.867 1.909 H122 DHT 38 DHT H14 H14 H 0 1 N N N 19.636 11.610 32.089 -0.804 -1.643 1.912 H14 DHT 39 DHT H151 1H15 H 0 0 N N N 19.143 11.587 35.164 -1.945 1.014 2.917 H151 DHT 40 DHT H152 2H15 H 0 0 N N N 18.814 12.828 34.119 -2.739 -0.594 2.896 H152 DHT 41 DHT H161 1H16 H 0 0 N N N 16.844 10.812 34.715 -1.352 0.375 5.105 H161 DHT 42 DHT H162 2H16 H 0 0 N N N 16.682 11.816 33.399 -1.502 -1.366 4.737 H162 DHT 43 DHT H17 H17 H 0 1 N N N 17.535 10.134 31.792 0.768 -1.480 4.278 H17 DHT 44 DHT HO7 HO7 H 0 1 N N N 15.937 8.991 33.036 0.908 0.184 5.869 HO7 DHT 45 DHT H181 1H18 H 0 0 N N N 18.966 9.484 35.242 0.755 1.687 1.450 H181 DHT 46 DHT H182 2H18 H 0 0 N N N 19.173 7.860 34.395 -0.135 1.910 2.975 H182 DHT 47 DHT H183 3H18 H 0 0 N N N 20.560 8.811 34.605 1.636 1.742 2.996 H183 DHT 48 DHT H191 1H19 H 0 0 N N N 23.544 10.283 34.354 0.531 2.008 -2.542 H191 DHT 49 DHT H192 2H19 H 0 0 N N N 23.870 8.774 33.355 -0.308 2.037 -0.973 H192 DHT 50 DHT H193 3H19 H 0 0 N N N 25.119 9.918 33.476 1.454 1.805 -1.034 H193 DHT 51 # 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 DHT C1 C2 SING N N 1 DHT C1 C10 SING N N 2 DHT C1 H11 SING N N 3 DHT C1 H12 SING N N 4 DHT C2 C3 SING N N 5 DHT C2 H21 SING N N 6 DHT C2 H22 SING N N 7 DHT C3 O3 DOUB N N 8 DHT C3 C4 SING N N 9 DHT C4 C5 SING N N 10 DHT C4 H41 SING N N 11 DHT C4 H42 SING N N 12 DHT C5 C6 SING N N 13 DHT C5 C10 SING N N 14 DHT C5 H5 SING N N 15 DHT C6 C7 SING N N 16 DHT C6 H61 SING N N 17 DHT C6 H62 SING N N 18 DHT C7 C8 SING N N 19 DHT C7 H71 SING N N 20 DHT C7 H72 SING N N 21 DHT C8 C9 SING N N 22 DHT C8 C14 SING N N 23 DHT C8 H8 SING N N 24 DHT C9 C10 SING N N 25 DHT C9 C11 SING N N 26 DHT C9 H9 SING N N 27 DHT C10 C19 SING N N 28 DHT C11 C12 SING N N 29 DHT C11 H111 SING N N 30 DHT C11 H112 SING N N 31 DHT C12 C13 SING N N 32 DHT C12 H121 SING N N 33 DHT C12 H122 SING N N 34 DHT C13 C14 SING N N 35 DHT C13 C17 SING N N 36 DHT C13 C18 SING N N 37 DHT C14 C15 SING N N 38 DHT C14 H14 SING N N 39 DHT C15 C16 SING N N 40 DHT C15 H151 SING N N 41 DHT C15 H152 SING N N 42 DHT C16 C17 SING N N 43 DHT C16 H161 SING N N 44 DHT C16 H162 SING N N 45 DHT C17 O17 SING N N 46 DHT C17 H17 SING N N 47 DHT O17 HO7 SING N N 48 DHT C18 H181 SING N N 49 DHT C18 H182 SING N N 50 DHT C18 H183 SING N N 51 DHT C19 H191 SING N N 52 DHT C19 H192 SING N N 53 DHT C19 H193 SING N N 54 # 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 DHT SMILES ACDLabs 10.04 "O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C" DHT SMILES_CANONICAL CACTVS 3.341 "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O" DHT SMILES CACTVS 3.341 "C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O" DHT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C" DHT SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C" DHT InChI InChI 1.03 "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1" DHT InChIKey InChI 1.03 NVKAWKQGWWIWPM-ABEVXSGRSA-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 DHT "SYSTEMATIC NAME" ACDLabs 10.04 "(5beta,8alpha,17beta)-17-hydroxyandrostan-3-one" DHT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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 DHT "Create component" 1999-07-08 EBI DHT "Modify descriptor" 2011-06-04 RCSB #