data_ASD
# 
_chem_comp.id                                    ASD 
_chem_comp.name                                  4-ANDROSTENE-3-17-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-23 
_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                        286.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ASD 
_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        1EUP 
_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 
ASD C1   C1   C 0 1 N N N -10.184 6.026  16.618 1.579  0.289  -2.440 C1   ASD 1  
ASD C10  C10  C 0 1 N N R -11.701 5.692  16.602 0.319  0.515  -1.613 C10  ASD 2  
ASD C11  C11  C 0 1 N N N -12.307 8.162  16.890 1.692  0.173  0.441  C11  ASD 3  
ASD C12  C12  C 0 1 N N N -13.151 9.130  17.681 1.760  -0.425 1.855  C12  ASD 4  
ASD C13  C13  C 0 1 N N S -14.639 8.732  17.520 0.537  0.060  2.608  C13  ASD 5  
ASD C14  C14  C 0 1 N N S -14.895 7.387  18.101 -0.708 -0.541 1.903  C14  ASD 6  
ASD C15  C15  C 0 1 N N N -16.420 7.254  18.138 -1.816 -0.242 2.920  C15  ASD 7  
ASD C16  C16  C 0 1 N N N -16.772 8.668  18.672 -1.120 -0.543 4.276  C16  ASD 8  
ASD C17  C17  C 0 1 N N N -15.599 9.594  18.268 0.386  -0.400 4.027  C17  ASD 9  
ASD C18  C18  C 0 1 N N N -15.093 8.771  16.087 0.472  1.588  2.552  C18  ASD 10 
ASD C19  C19  C 0 1 N N N -12.174 5.596  15.144 0.264  2.011  -1.296 C19  ASD 11 
ASD C2   C2   C 0 1 N N N -9.297  5.278  17.641 1.427  -0.868 -3.425 C2   ASD 12 
ASD C3   C3   C 0 1 N N N -9.813  3.978  18.204 0.194  -0.594 -4.267 C3   ASD 13 
ASD C4   C4   C 0 1 N N N -11.194 3.627  17.959 -1.042 -0.311 -3.525 C4   ASD 14 
ASD C5   C5   C 0 1 N N N -12.024 4.370  17.261 -0.957 0.185  -2.295 C5   ASD 15 
ASD C6   C6   C 0 1 N N N -13.453 3.954  17.100 -2.236 0.437  -1.514 C6   ASD 16 
ASD C7   C7   C 0 1 N N N -14.297 4.937  17.845 -2.107 -0.285 -0.168 C7   ASD 17 
ASD C8   C8   C 0 1 N N R -14.070 6.366  17.334 -0.839 0.173  0.552  C8   ASD 18 
ASD C9   C9   C 0 1 N N S -12.530 6.736  17.396 0.400  -0.213 -0.271 C9   ASD 19 
ASD O1   O1   O 0 1 N N N -9.102  3.240  18.865 0.228  -0.608 -5.479 O1   ASD 20 
ASD O2   O2   O 0 1 N N N -15.481 10.798 18.497 1.276  -0.617 4.813  O2   ASD 21 
ASD H11  1H1  H 0 1 N N N -9.765  5.884  15.594 2.413  0.076  -1.771 H11  ASD 22 
ASD H12  2H1  H 0 1 N N N -10.050 7.125  16.749 1.801  1.200  -2.997 H12  ASD 23 
ASD H111 1H11 H 0 0 N N N -12.489 8.249  15.793 1.747  1.259  0.512  H111 ASD 24 
ASD H112 2H11 H 0 0 N N N -11.228 8.444  16.899 2.541  -0.187 -0.138 H112 ASD 25 
ASD H121 1H12 H 0 0 N N N -12.839 9.195  18.749 2.665  -0.086 2.359  H121 ASD 26 
ASD H122 2H12 H 0 0 N N N -12.959 10.192 17.400 1.752  -1.514 1.798  H122 ASD 27 
ASD H14  H14  H 0 1 N N N -14.556 7.211  19.148 -0.601 -1.616 1.758  H14  ASD 28 
ASD H151 1H15 H 0 0 N N N -16.912 6.949  17.185 -2.120 0.803  2.866  H151 ASD 29 
ASD H152 2H15 H 0 0 N N N -16.826 6.392  18.717 -2.670 -0.903 2.768  H152 ASD 30 
ASD H161 1H16 H 0 0 N N N -17.765 9.036  18.324 -1.447 0.171  5.031  H161 ASD 31 
ASD H162 2H16 H 0 0 N N N -16.992 8.685  19.764 -1.353 -1.559 4.597  H162 ASD 32 
ASD H181 1H18 H 0 0 N N N -16.164 8.484  15.971 0.504  1.915  1.513  H181 ASD 33 
ASD H182 2H18 H 0 0 N N N -14.892 9.767  15.629 -0.455 1.929  3.012  H182 ASD 34 
ASD H183 3H18 H 0 0 N N N -14.437 8.142  15.440 1.320  2.007  3.093  H183 ASD 35 
ASD H191 1H19 H 0 0 N N N -13.262 5.356  15.132 0.225  2.578  -2.225 H191 ASD 36 
ASD H192 2H19 H 0 0 N N N -11.934 6.513  14.557 -0.624 2.224  -0.702 H192 ASD 37 
ASD H193 3H19 H 0 0 N N N -11.572 4.870  14.548 1.153  2.295  -0.733 H193 ASD 38 
ASD H21  1H2  H 0 1 N N N -8.288  5.110  17.197 1.302  -1.804 -2.880 H21  ASD 39 
ASD H22  2H2  H 0 1 N N N -9.046  5.967  18.481 2.306  -0.927 -4.066 H22  ASD 40 
ASD H4   H4   H 0 1 N N N -11.659 2.703  18.341 -2.006 -0.504 -3.973 H4   ASD 41 
ASD H61  1H6  H 0 1 N N N -13.755 3.844  16.032 -3.089 0.041  -2.065 H61  ASD 42 
ASD H62  2H6  H 0 1 N N N -13.635 2.899  17.413 -2.364 1.506  -1.349 H62  ASD 43 
ASD H71  1H7  H 0 1 N N N -15.375 4.657  17.813 -2.058 -1.360 -0.337 H71  ASD 44 
ASD H72  2H7  H 0 1 N N N -14.134 4.865  18.945 -2.976 -0.057 0.449  H72  ASD 45 
ASD H8   H8   H 0 1 N N N -14.410 6.397  16.272 -0.866 1.254  0.688  H8   ASD 46 
ASD H9   H9   H 0 1 N N N -12.180 6.704  18.454 0.394  -1.289 -0.446 H9   ASD 47 
# 
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 
ASD C1  C10  SING N N 1  
ASD C1  C2   SING N N 2  
ASD C1  H11  SING N N 3  
ASD C1  H12  SING N N 4  
ASD C10 C19  SING N N 5  
ASD C10 C5   SING N N 6  
ASD C10 C9   SING N N 7  
ASD C11 C12  SING N N 8  
ASD C11 C9   SING N N 9  
ASD C11 H111 SING N N 10 
ASD C11 H112 SING N N 11 
ASD C12 C13  SING N N 12 
ASD C12 H121 SING N N 13 
ASD C12 H122 SING N N 14 
ASD C13 C14  SING N N 15 
ASD C13 C17  SING N N 16 
ASD C13 C18  SING N N 17 
ASD C14 C15  SING N N 18 
ASD C14 C8   SING N N 19 
ASD C14 H14  SING N N 20 
ASD C15 C16  SING N N 21 
ASD C15 H151 SING N N 22 
ASD C15 H152 SING N N 23 
ASD C16 C17  SING N N 24 
ASD C16 H161 SING N N 25 
ASD C16 H162 SING N N 26 
ASD C17 O2   DOUB N N 27 
ASD C18 H181 SING N N 28 
ASD C18 H182 SING N N 29 
ASD C18 H183 SING N N 30 
ASD C19 H191 SING N N 31 
ASD C19 H192 SING N N 32 
ASD C19 H193 SING N N 33 
ASD C2  C3   SING N N 34 
ASD C2  H21  SING N N 35 
ASD C2  H22  SING N N 36 
ASD C3  C4   SING N N 37 
ASD C3  O1   DOUB N N 38 
ASD C4  C5   DOUB N N 39 
ASD C4  H4   SING N N 40 
ASD C5  C6   SING N N 41 
ASD C6  C7   SING N N 42 
ASD C6  H61  SING N N 43 
ASD C6  H62  SING N N 44 
ASD C7  C8   SING N N 45 
ASD C7  H71  SING N N 46 
ASD C7  H72  SING N N 47 
ASD C8  C9   SING N N 48 
ASD C8  H8   SING N N 49 
ASD C9  H9   SING N N 50 
# 
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 
ASD SMILES           ACDLabs              10.04 O=C4C=C3CCC2C(CCC1(C(=O)CCC12)C)C3(C)CC4                                                                                               
ASD InChI            InChI                1.02b InChI=1/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 
ASD InChIKey         InChI                1.02b AEMFNILZOJDQLW-QAGGRKNEBJ                                                                                                              
ASD SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O                                                                               
ASD SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O                                                                                      
ASD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C                                                                               
ASD SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)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 
ASD "SYSTEMATIC NAME" ACDLabs              10.04 androst-4-ene-3,17-dione                                                                                      
ASD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 
# 
