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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b NVKAWKQGWWIWPM-ABEVXSGRBZ                                                                                                                         
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                                                                                                                
# 
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 
# 
