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 #