data_SDT
# 
_chem_comp.id                                    SDT 
_chem_comp.name                                  3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3,4-dhsa 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-14 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        316.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SDT 
_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        2ZI8 
_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 
SDT OAD  OAD  O 0 1 N N N 84.143 31.747 47.722 -5.687 0.939  -0.821 OAD  SDT 1  
SDT CAP  CAP  C 0 1 N N N 83.411 31.007 48.400 -4.508 1.087  -0.604 CAP  SDT 2  
SDT CAI  CAI  C 0 1 N N N 83.677 29.521 48.666 -3.651 2.288  -0.985 CAI  SDT 3  
SDT CAL  CAL  C 0 1 N N N 82.345 28.987 49.205 -2.196 1.948  -0.564 CAL  SDT 4  
SDT CAV  CAV  C 0 1 N N S 81.368 30.108 48.830 -2.203 0.412  -0.538 CAV  SDT 5  
SDT CAW  CAW  C 0 1 N N S 82.121 31.453 49.055 -3.592 0.129  0.102  CAW  SDT 6  
SDT CAB  CAB  C 0 1 N N N 82.444 31.849 50.513 -3.552 0.460  1.595  CAB  SDT 7  
SDT CAN  CAN  C 0 1 N N N 81.414 32.622 48.347 -3.902 -1.345 -0.079 CAN  SDT 8  
SDT CAJ  CAJ  C 0 1 N N N 79.911 32.654 48.705 -2.896 -2.138 0.775  CAJ  SDT 9  
SDT CAU  CAU  C 0 1 N N S 79.922 30.102 49.366 -1.161 -0.210 0.382  CAU  SDT 10 
SDT CAO  CAO  C 0 1 N N N 79.232 31.263 48.645 -1.487 -1.691 0.469  CAO  SDT 11 
SDT OAC  OAC  O 0 1 N N N 78.169 31.140 48.028 -0.619 -2.510 0.285  OAC  SDT 12 
SDT CAM  CAM  C 0 1 N N N 79.190 28.760 49.266 0.240  -0.003 -0.195 CAM  SDT 13 
SDT CAK  CAK  C 0 1 N N N 79.362 28.170 47.877 1.283  -0.521 0.798  CAK  SDT 14 
SDT CAT  CAT  C 0 1 Y N N 79.268 26.656 47.798 2.663  -0.317 0.228  CAT  SDT 15 
SDT CAS  CAS  C 0 1 Y N N 78.032 26.069 47.466 3.349  0.860  0.479  CAS  SDT 16 
SDT OAF  OAF  O 0 1 N N N 76.949 26.891 47.253 2.778  1.833  1.238  OAF  SDT 17 
SDT CAR  CAR  C 0 1 Y N N 77.914 24.656 47.346 4.624  1.045  -0.049 CAR  SDT 18 
SDT OAE  OAE  O 0 1 N N N 76.760 23.996 47.033 5.301  2.199  0.194  OAE  SDT 19 
SDT CAH  CAH  C 0 1 Y N N 79.046 23.884 47.556 5.201  0.051  -0.821 CAH  SDT 20 
SDT CAG  CAG  C 0 1 Y N N 80.269 24.452 47.879 4.512  -1.122 -1.067 CAG  SDT 21 
SDT CAQ  CAQ  C 0 1 Y N N 80.386 25.818 48.005 3.248  -1.308 -0.539 CAQ  SDT 22 
SDT CAA  CAA  C 0 1 N N N 81.758 26.307 48.376 2.503  -2.591 -0.805 CAA  SDT 23 
SDT HAI  HAI  H 0 1 N N N 83.972 28.998 47.744 -3.698 2.455  -2.061 HAI  SDT 24 
SDT HAIA HAIA H 0 0 N N N 84.506 29.365 49.372 -3.994 3.176  -0.454 HAIA SDT 25 
SDT HAL  HAL  H 0 1 N N N 82.069 28.029 48.741 -1.484 2.319  -1.301 HAL  SDT 26 
SDT HALA HALA H 0 0 N N N 82.366 28.767 50.283 -1.976 2.350  0.425  HALA SDT 27 
SDT HAV  HAV  H 0 1 N N N 81.107 29.924 47.777 -2.139 0.003  -1.546 HAV  SDT 28 
SDT HAB  HAB  H 0 1 N N N 82.521 30.942 51.131 -4.551 0.350  2.019  HAB  SDT 29 
SDT HABA HABA H 0 0 N N N 83.399 32.394 50.542 -2.867 -0.221 2.100  HABA SDT 30 
SDT HABB HABB H 0 0 N N N 81.642 32.492 50.904 -3.210 1.486  1.731  HABB SDT 31 
SDT HAN  HAN  H 0 1 N N N 81.878 33.567 48.665 -4.918 -1.554 0.256  HAN  SDT 32 
SDT HANA HANA H 0 0 N N N 81.515 32.489 47.260 -3.794 -1.620 -1.128 HANA SDT 33 
SDT HAJ  HAJ  H 0 1 N N N 79.811 33.040 49.730 -3.107 -1.969 1.831  HAJ  SDT 34 
SDT HAJA HAJA H 0 0 N N N 79.412 33.292 47.961 -2.994 -3.201 0.555  HAJA SDT 35 
SDT HAU  HAU  H 0 1 N N N 79.911 30.242 50.457 -1.227 0.234  1.376  HAU  SDT 36 
SDT HAM  HAM  H 0 1 N N N 79.607 28.064 50.009 0.330  -0.549 -1.134 HAM  SDT 37 
SDT HAMA HAMA H 0 0 N N N 78.119 28.920 49.458 0.406  1.059  -0.375 HAMA SDT 38 
SDT HAK  HAK  H 0 1 N N N 78.568 28.586 47.239 1.193  0.025  1.737  HAK  SDT 39 
SDT HAKA HAKA H 0 0 N N N 80.381 28.432 47.556 1.117  -1.583 0.978  HAKA SDT 40 
SDT HOAF HOAF H 0 0 N N N 76.527 27.080 48.083 2.965  1.755  2.183  HOAF SDT 41 
SDT HOAE HOAE H 0 0 N N N 76.258 23.843 47.825 5.849  2.173  0.990  HOAE SDT 42 
SDT HAH  HAH  H 0 1 N N N 78.973 22.810 47.466 6.190  0.192  -1.232 HAH  SDT 43 
SDT HAG  HAG  H 0 1 N N N 81.132 23.821 48.032 4.963  -1.897 -1.669 HAG  SDT 44 
SDT HAA  HAA  H 0 1 N N N 82.364 26.426 47.466 1.914  -2.487 -1.715 HAA  SDT 45 
SDT HAAA HAAA H 0 0 N N N 81.675 27.276 48.891 3.216  -3.407 -0.925 HAAA SDT 46 
SDT HAAB HAAB H 0 0 N N N 82.239 25.577 49.043 1.841  -2.807 0.034  HAAB SDT 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 
SDT OAD CAP  DOUB N N 1  
SDT CAP CAI  SING N N 2  
SDT CAP CAW  SING N N 3  
SDT CAI CAL  SING N N 4  
SDT CAL CAV  SING N N 5  
SDT CAV CAW  SING N N 6  
SDT CAV CAU  SING N N 7  
SDT CAW CAB  SING N N 8  
SDT CAW CAN  SING N N 9  
SDT CAN CAJ  SING N N 10 
SDT CAJ CAO  SING N N 11 
SDT CAU CAO  SING N N 12 
SDT CAU CAM  SING N N 13 
SDT CAO OAC  DOUB N N 14 
SDT CAM CAK  SING N N 15 
SDT CAK CAT  SING N N 16 
SDT CAT CAS  DOUB N N 17 
SDT CAT CAQ  SING N N 18 
SDT CAS OAF  SING N N 19 
SDT CAS CAR  SING N N 20 
SDT CAR OAE  SING N N 21 
SDT CAR CAH  DOUB N N 22 
SDT CAH CAG  SING N N 23 
SDT CAG CAQ  DOUB N N 24 
SDT CAQ CAA  SING N N 25 
SDT CAI HAI  SING N N 26 
SDT CAI HAIA SING N N 27 
SDT CAL HAL  SING N N 28 
SDT CAL HALA SING N N 29 
SDT CAV HAV  SING N N 30 
SDT CAB HAB  SING N N 31 
SDT CAB HABA SING N N 32 
SDT CAB HABB SING N N 33 
SDT CAN HAN  SING Y N 34 
SDT CAN HANA SING Y N 35 
SDT CAJ HAJ  SING N N 36 
SDT CAJ HAJA SING Y N 37 
SDT CAU HAU  SING N N 38 
SDT CAM HAM  SING N N 39 
SDT CAM HAMA SING Y N 40 
SDT CAK HAK  SING N N 41 
SDT CAK HAKA SING Y N 42 
SDT OAF HOAF SING N N 43 
SDT OAE HOAE SING Y N 44 
SDT CAH HAH  SING N N 45 
SDT CAG HAG  SING N N 46 
SDT CAA HAA  SING N N 47 
SDT CAA HAAA SING N N 48 
SDT CAA HAAB SING N N 49 
# 
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 
SDT SMILES           ACDLabs              10.04 O=C3C(CCc1c(ccc(O)c1O)C)C2C(C(=O)CC2)(CC3)C                                                                                                  
SDT InChI            InChI                1.02b InChI=1/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 
SDT InChIKey         InChI                1.02b YUHVBHDSVLKFNI-NJSLBKSFBW                                                                                                                    
SDT SMILES_CANONICAL CACTVS               3.341 Cc1ccc(O)c(O)c1CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CCC2=O                                                                                         
SDT SMILES           CACTVS               3.341 Cc1ccc(O)c(O)c1CC[CH]2[CH]3CCC(=O)[C]3(C)CCC2=O                                                                                              
SDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C)O)O                                                                                          
SDT SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1CCC2C3CCC(=O)C3(CCC2=O)C)O)O                                                                                                      
# 
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 
SDT "SYSTEMATIC NAME" ACDLabs              10.04 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione                                              
SDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione 
# 
