data_DSK
# 
_chem_comp.id                                    DSK 
_chem_comp.name                                  "(2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium (non-preferred name)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H25 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2010-01-07 
_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                        345.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DSK 
_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        3L4U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
DSK OAA  OAA  O 0 1 N N N -4.582 -25.927 -24.406 7.633  -0.115 0.206  OAA  DSK 1  
DSK OAB  OAB  O 0 1 N N N -3.563 -14.288 -18.681 -5.837 2.199  0.130  OAB  DSK 2  
DSK OAC  OAC  O 0 1 N N N -2.525 -23.778 -24.630 5.154  -1.523 -0.150 OAC  DSK 3  
DSK OAD  OAD  O 0 1 N N N -1.840 -19.067 -22.841 0.161  -1.428 -0.040 OAD  DSK 4  
DSK OAE  OAE  O 0 1 N N N 1.159  -14.804 -20.900 -4.832 -2.047 0.996  OAE  DSK 5  
DSK OAF  OAF  O 0 1 N N N -1.862 -23.613 -21.984 3.968  0.609  -1.668 OAF  DSK 6  
DSK OAG  OAG  O 0 1 N N N -3.423 -21.123 -20.329 1.536  1.962  0.169  OAG  DSK 7  
DSK OAH  OAH  O 0 1 N N N -4.341 -21.141 -22.986 2.721  -0.171 1.687  OAH  DSK 8  
DSK OAI  OAI  O 0 1 N N N 0.139  -14.861 -18.244 -4.794 -0.274 -2.124 OAI  DSK 9  
DSK CAJ  CAJ  C 0 1 N N N -3.841 -25.365 -23.336 6.465  0.497  -0.345 CAJ  DSK 10 
DSK CAK  CAK  C 0 1 N N N -3.040 -15.524 -18.184 -4.661 1.714  0.781  CAK  DSK 11 
DSK CAL  CAL  C 0 1 N N N -1.987 -18.541 -20.442 -1.023 0.677  -0.130 CAL  DSK 12 
DSK CAM  CAM  C 0 1 N N N -0.941 -15.961 -21.602 -2.703 -1.636 -0.117 CAM  DSK 13 
DSK CAN  CAN  C 0 1 N N S -3.577 -23.889 -23.660 5.218  -0.154 0.254  CAN  DSK 14 
DSK CAO  CAO  C 0 1 N N S -2.544 -19.366 -21.644 0.224  -0.059 0.364  CAO  DSK 15 
DSK CAP  CAP  C 0 1 N N S 0.095  -15.714 -20.486 -4.247 -1.695 -0.260 CAP  DSK 16 
DSK CAQ  CAQ  C 0 1 N N R -3.156 -23.141 -22.376 3.970  0.582  -0.240 CAQ  DSK 17 
DSK CAR  CAR  C 0 1 N N S -2.502 -20.873 -21.405 1.472  0.592  -0.235 CAR  DSK 18 
DSK CAS  CAS  C 0 1 N N R -3.052 -21.639 -22.631 2.719  -0.144 0.258  CAS  DSK 19 
DSK CAT  CAT  C 0 1 N N S -0.741 -15.046 -19.360 -4.758 -0.321 -0.697 CAT  DSK 20 
DSK CAU  CAU  C 0 1 N N R -1.849 -16.081 -19.012 -3.873 0.826  -0.183 CAU  DSK 21 
DSK SAV  SAV  S 1 1 N N S -2.294 -16.769 -20.653 -2.490 0.001  0.695  SAV  DSK 22 
DSK HOAA HOAA H 0 0 N N N -4.756 -26.843 -24.224 8.464  0.250  -0.130 HOAA DSK 23 
DSK HOAB HOAB H 0 0 N N N -4.285 -14.005 -18.132 -6.386 2.771  0.684  HOAB DSK 24 
DSK HOAC HOAC H 0 0 N N N -2.368 -22.861 -24.824 5.109  -1.649 -1.108 HOAC DSK 25 
DSK HOAD HOAD H 0 0 N N N -2.197 -19.581 -23.556 0.116  -1.554 -0.998 HOAD DSK 26 
DSK HOAE HOAE H 0 0 N N N 1.770  -14.683 -20.183 -4.562 -2.915 1.326  HOAE DSK 27 
DSK HOAF HOAF H 0 0 N N N -1.586 -23.163 -21.194 3.964  -0.266 -2.079 HOAF DSK 28 
DSK HOAG HOAG H 0 0 N N N -3.439 -22.053 -20.135 1.581  2.087  1.127  HOAG DSK 29 
DSK HOAH HOAH H 0 0 N N N -4.287 -20.206 -23.147 2.726  0.704  2.097  HOAH DSK 30 
DSK HOAI HOAI H 0 0 N N N -0.336 -14.453 -17.530 -5.387 -0.925 -2.524 HOAI DSK 31 
DSK HAJ  HAJ  H 0 1 N N N -4.414 -25.446 -22.400 6.468  1.562  -0.111 HAJ  DSK 32 
DSK HAJA HAJA H 0 0 N N N -2.887 -25.899 -23.220 6.461  0.363  -1.427 HAJA DSK 33 
DSK HAK  HAK  H 0 1 N N N -2.690 -15.356 -17.155 -4.041 2.557  1.087  HAK  DSK 34 
DSK HAKA HAKA H 0 0 N N N -3.849 -16.269 -18.207 -4.945 1.135  1.660  HAKA DSK 35 
DSK HAL  HAL  H 0 1 N N N -2.483 -18.879 -19.520 -0.933 1.739  0.101  HAL  DSK 36 
DSK HALA HALA H 0 0 N N N -0.902 -18.707 -20.371 -1.119 0.547  -1.208 HALA DSK 37 
DSK HAM  HAM  H 0 1 N N N -1.267 -15.028 -22.085 -2.337 -2.441 0.520  HAM  DSK 38 
DSK HAMA HAMA H 0 0 N N N -0.549 -16.605 -22.403 -2.217 -1.658 -1.092 HAMA DSK 39 
DSK HAN  HAN  H 0 1 N N N -4.499 -23.446 -24.066 5.266  -0.099 1.342  HAN  DSK 40 
DSK HAO  HAO  H 0 1 N N N -3.598 -19.069 -21.745 0.272  -0.003 1.452  HAO  DSK 41 
DSK HAP  HAP  H 0 1 N N N 0.597  -16.647 -20.191 -4.517 -2.438 -1.010 HAP  DSK 42 
DSK HAQ  HAQ  H 0 1 N N N -3.909 -23.324 -21.595 3.976  1.602  0.143  HAQ  DSK 43 
DSK HAR  HAR  H 0 1 N N N -1.470 -21.194 -21.202 1.424  0.537  -1.323 HAR  DSK 44 
DSK HAS  HAS  H 0 1 N N N -2.339 -21.478 -23.453 2.714  -1.164 -0.125 HAS  DSK 45 
DSK HAT  HAT  H 0 1 N N N -1.182 -14.077 -19.638 -5.769 -0.183 -0.314 HAT  DSK 46 
DSK HAU  HAU  H 0 1 N N N -1.495 -16.854 -18.314 -3.496 1.416  -1.018 HAU  DSK 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 
DSK OAA CAJ  SING N N 1  
DSK OAB CAK  SING N N 2  
DSK OAC CAN  SING N N 3  
DSK OAD CAO  SING N N 4  
DSK OAE CAP  SING N N 5  
DSK OAF CAQ  SING N N 6  
DSK OAG CAR  SING N N 7  
DSK OAH CAS  SING N N 8  
DSK OAI CAT  SING N N 9  
DSK CAJ CAN  SING N N 10 
DSK CAK CAU  SING N N 11 
DSK CAL CAO  SING N N 12 
DSK CAL SAV  SING N N 13 
DSK CAM CAP  SING N N 14 
DSK CAM SAV  SING N N 15 
DSK CAN CAQ  SING N N 16 
DSK CAO CAR  SING N N 17 
DSK CAP CAT  SING N N 18 
DSK CAQ CAS  SING N N 19 
DSK CAR CAS  SING N N 20 
DSK CAT CAU  SING N N 21 
DSK CAU SAV  SING N N 22 
DSK OAA HOAA SING N N 23 
DSK OAB HOAB SING N N 24 
DSK OAC HOAC SING N N 25 
DSK OAD HOAD SING N N 26 
DSK OAE HOAE SING N N 27 
DSK OAF HOAF SING N N 28 
DSK OAG HOAG SING N N 29 
DSK OAH HOAH SING N N 30 
DSK OAI HOAI SING N N 31 
DSK CAJ HAJ  SING N N 32 
DSK CAJ HAJA SING N N 33 
DSK CAK HAK  SING N N 34 
DSK CAK HAKA SING N N 35 
DSK CAL HAL  SING N N 36 
DSK CAL HALA SING N N 37 
DSK CAM HAM  SING N N 38 
DSK CAM HAMA SING N N 39 
DSK CAN HAN  SING N N 40 
DSK CAO HAO  SING N N 41 
DSK CAP HAP  SING N N 42 
DSK CAQ HAQ  SING N N 43 
DSK CAR HAR  SING N N 44 
DSK CAS HAS  SING N N 45 
DSK CAT HAT  SING N N 46 
DSK CAU HAU  SING N N 47 
# 
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 
DSK SMILES_CANONICAL CACTVS               3.352 "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO"                                                          
DSK SMILES           CACTVS               3.352 "OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO"                                                                      
DSK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)CO)O)O"                                                       
DSK SMILES           "OpenEye OEToolkits" 1.7.0 "C1C(C(C([S+]1CC(C(C(C(C(CO)O)O)O)O)O)CO)O)O"                                                                                            
DSK InChI            InChI                1.03  "InChI=1S/C12H25O9S/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14/h5-21H,1-4H2/q+1/t5-,6+,7+,8+,9-,10+,11+,12+,22-/m0/s1" 
DSK InChIKey         InChI                1.03  JWOANRNVWBCYDC-RRTSSKPOSA-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 
DSK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,4R,5S,6S)-7-[(1R,2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DSK "Create component"  2010-01-07 RCSB 
DSK "Modify descriptor" 2011-06-04 RCSB 
# 
