data_BDT
# 
_chem_comp.id                                    BDT 
_chem_comp.name                                  5-beta-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                         (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-15 
_chem_comp.pdbx_modified_date                    2008-10-24 
_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                     BDT 
_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        3DOP 
_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 
BDT C1   C1   C 0 1 N N N 8.120 18.646 -34.896 2.600  -1.485 0.815  C1   BDT 1  
BDT C2   C2   C 0 1 N N N 8.854 17.858 -33.788 3.002  -1.631 -0.656 C2   BDT 2  
BDT C3   C3   C 0 1 N N N 8.606 16.356 -33.941 3.644  -0.337 -1.107 C3   BDT 3  
BDT O3   O3   O 0 1 N N N 9.500 15.532 -33.857 4.721  -0.336 -1.652 O3   BDT 4  
BDT C4   C4   C 0 1 N N N 7.166 15.956 -34.199 2.899  0.956  -0.857 C4   BDT 5  
BDT C5   C5   C 0 1 N N R 6.445 16.789 -35.314 2.498  1.013  0.621  C5   BDT 6  
BDT C6   C6   C 0 1 N N N 4.957 16.359 -35.466 1.605  2.237  0.846  C6   BDT 7  
BDT C7   C7   C 0 1 N N N 4.124 16.782 -34.238 0.365  2.132  -0.045 C7   BDT 8  
BDT C8   C8   C 0 1 N N R 4.225 18.298 -33.915 -0.413 0.865  0.311  C8   BDT 9  
BDT C9   C9   C 0 1 N N S 5.738 18.699 -33.713 0.486  -0.361 0.083  C9   BDT 10 
BDT C10  C10  C 0 1 N N S 6.590 18.333 -35.025 1.715  -0.251 0.984  C10  BDT 11 
BDT C11  C11  C 0 1 N N N 5.837 20.222 -33.343 -0.258 -1.661 0.366  C11  BDT 12 
BDT C12  C12  C 0 1 N N N 4.991 20.572 -32.074 -1.555 -1.755 -0.455 C12  BDT 13 
BDT C13  C13  C 0 1 N N S 3.500 20.183 -32.268 -2.400 -0.544 -0.106 C13  BDT 14 
BDT C14  C14  C 0 1 N N S 3.434 18.674 -32.645 -1.622 0.710  -0.589 C14  BDT 15 
BDT C15  C15  C 0 1 N N N 1.911 18.398 -32.546 -2.668 1.818  -0.526 C15  BDT 16 
BDT C16  C16  C 0 1 N N N 1.460 19.386 -31.431 -4.026 1.113  -0.769 C16  BDT 17 
BDT C17  C17  C 0 1 N N S 2.623 20.101 -31.009 -3.718 -0.406 -0.876 C17  BDT 18 
BDT O17  O17  O 0 1 N N N 2.296 21.395 -30.513 -4.749 -1.176 -0.256 O17  BDT 19 
BDT C18  C18  C 0 1 N N N 2.843 21.155 -33.316 -2.637 -0.478 1.403  C18  BDT 20 
BDT C19  C19  C 0 1 N N N 6.107 19.188 -36.242 1.251  -0.158 2.439  C19  BDT 21 
BDT H1   H1   H 0 1 N N N 8.224 19.717 -34.670 2.050  -2.372 1.130  H1   BDT 22 
BDT H1A  H1A  H 0 1 N N N 8.581 18.346 -35.849 3.495  -1.377 1.427  H1A  BDT 23 
BDT H2   H2   H 0 1 N N N 9.934 18.054 -33.862 3.714  -2.450 -0.762 H2   BDT 24 
BDT H2A  H2A  H 0 1 N N N 8.473 18.183 -32.809 2.118  -1.832 -1.260 H2A  BDT 25 
BDT H4   H4   H 0 1 N N N 7.161 14.901 -34.512 3.545  1.801  -1.094 H4   BDT 26 
BDT H4A  H4A  H 0 1 N N N 6.617 16.141 -33.264 2.006  0.989  -1.480 H4A  BDT 27 
BDT H5   H5   H 0 1 N N N 6.934 16.582 -36.278 3.392  1.092  1.241  H5   BDT 28 
BDT H6   H6   H 0 1 N N N 4.538 16.839 -36.363 1.300  2.277  1.892  H6   BDT 29 
BDT H6A  H6A  H 0 1 N N N 4.918 15.263 -35.553 2.158  3.142  0.594  H6A  BDT 30 
BDT H7   H7   H 0 1 N N N 3.069 16.544 -34.441 -0.270 3.004  0.112  H7   BDT 31 
BDT H7A  H7A  H 0 1 N N N 4.522 16.236 -33.370 0.672  2.088  -1.090 H7A  BDT 32 
BDT H8   H8   H 0 1 N N N 3.790 18.845 -34.765 -0.722 0.904  1.356  H8   BDT 33 
BDT H9   H9   H 0 1 N N N 6.168 18.125 -32.879 0.811  -0.372 -0.958 H9   BDT 34 
BDT H11  H11  H 0 1 N N N 6.890 20.468 -33.142 0.386  -2.503 0.114  H11  BDT 35 
BDT H11A H11A H 0 0 N N N 5.442 20.805 -34.188 -0.504 -1.707 1.427  H11A BDT 36 
BDT H12  H12  H 0 1 N N N 5.394 20.019 -31.213 -1.321 -1.750 -1.520 H12  BDT 37 
BDT H12A H12A H 0 0 N N N 5.049 21.657 -31.904 -2.092 -2.668 -0.197 H12A BDT 38 
BDT H14  H14  H 0 1 N N N 3.976 17.978 -31.988 -1.297 0.568  -1.620 H14  BDT 39 
BDT H15  H15  H 0 1 N N N 1.397 18.593 -33.499 -2.658 2.291  0.456  H15  BDT 40 
BDT H15A H15A H 0 0 N N N 1.673 17.348 -32.320 -2.482 2.558  -1.305 H15A BDT 41 
BDT H16  H16  H 0 1 N N N 0.705 20.083 -31.822 -4.699 1.300  0.068  H16  BDT 42 
BDT H16A H16A H 0 0 N N N 1.007 18.844 -30.588 -4.473 1.471  -1.696 H16A BDT 43 
BDT H17  H17  H 0 1 N N N 3.137 19.599 -30.176 -3.589 -0.700 -1.918 H17  BDT 44 
BDT HO17 HO17 H 0 0 N N N 2.223 21.363 -29.566 -5.604 -1.123 -0.704 HO17 BDT 45 
BDT H18  H18  H 0 1 N N N 2.690 22.142 -32.855 -1.680 -0.391 1.918  H18  BDT 46 
BDT H18A H18A H 0 0 N N N 3.506 21.256 -34.188 -3.255 0.390  1.637  H18A BDT 47 
BDT H18B H18B H 0 0 N N N 1.874 20.746 -33.638 -3.145 -1.384 1.732  H18B BDT 48 
BDT H19  H19  H 0 1 N N N 5.994 20.237 -35.932 2.119  -0.077 3.093  H19  BDT 49 
BDT H19A H19A H 0 0 N N N 6.848 19.124 -37.052 0.619  0.722  2.563  H19A BDT 50 
BDT H19B H19B H 0 0 N N N 5.139 18.805 -36.598 0.683  -1.052 2.697  H19B BDT 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 
BDT C1  C2   SING N N 1  
BDT C1  C10  SING N N 2  
BDT C2  C3   SING N N 3  
BDT C3  O3   DOUB N N 4  
BDT C3  C4   SING N N 5  
BDT C4  C5   SING N N 6  
BDT C5  C6   SING N N 7  
BDT C5  C10  SING N N 8  
BDT C6  C7   SING N N 9  
BDT C7  C8   SING N N 10 
BDT C8  C9   SING N N 11 
BDT C8  C14  SING N N 12 
BDT C9  C10  SING N N 13 
BDT C9  C11  SING N N 14 
BDT C10 C19  SING N N 15 
BDT C11 C12  SING N N 16 
BDT C12 C13  SING N N 17 
BDT C13 C14  SING N N 18 
BDT C13 C17  SING N N 19 
BDT C13 C18  SING N N 20 
BDT C14 C15  SING N N 21 
BDT C15 C16  SING N N 22 
BDT C16 C17  SING N N 23 
BDT C17 O17  SING N N 24 
BDT C1  H1   SING N N 25 
BDT C1  H1A  SING N N 26 
BDT C2  H2   SING N N 27 
BDT C2  H2A  SING N N 28 
BDT C4  H4   SING N N 29 
BDT C4  H4A  SING N N 30 
BDT C5  H5   SING N N 31 
BDT C6  H6   SING N N 32 
BDT C6  H6A  SING N N 33 
BDT C7  H7   SING N N 34 
BDT C7  H7A  SING N N 35 
BDT C8  H8   SING N N 36 
BDT C9  H9   SING N N 37 
BDT C11 H11  SING N N 38 
BDT C11 H11A SING N N 39 
BDT C12 H12  SING N N 40 
BDT C12 H12A SING N N 41 
BDT C14 H14  SING N N 42 
BDT C15 H15  SING N N 43 
BDT C15 H15A SING N N 44 
BDT C16 H16  SING N N 45 
BDT C16 H16A SING N N 46 
BDT C17 H17  SING N N 47 
BDT O17 HO17 SING N N 48 
BDT C18 H18  SING N N 49 
BDT C18 H18A SING N N 50 
BDT C18 H18B SING N N 51 
BDT C19 H19  SING N N 52 
BDT C19 H19A SING N N 53 
BDT C19 H19B 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 
BDT SMILES           ACDLabs              10.04 O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C                                                                                                              
BDT 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+/m1/s1 
BDT InChIKey         InChI                1.02b NVKAWKQGWWIWPM-MISPCMORBH                                                                                                                         
BDT 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                                                                                  
BDT SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O                                                                                             
BDT 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                                                                                   
BDT 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 
BDT "SYSTEMATIC NAME" ACDLabs              10.04 (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one                                                                                     
BDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R,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 
# 
