data_SSE # _chem_comp.id SSE _chem_comp.name "1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 O9 S Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SELENO-SALACINOL; BLINTOL" _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2004-06-22 _chem_comp.pdbx_modified_date 2020-05-27 _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 381.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SSE _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 Y _chem_comp.pdbx_model_coordinates_db_code 1TQV _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 SSE C1 C1 C 0 1 N N S 31.621 66.207 6.850 ? ? ? C1 SSE 1 SSE O1 O1 O 0 1 N N N 31.578 67.220 5.843 ? ? ? O1 SSE 2 SSE C2 C2 C 0 1 N N S 32.735 66.414 7.851 ? ? ? C2 SSE 3 SSE O2 O2 O 0 1 N N N 33.861 65.780 7.298 ? ? ? O2 SSE 4 SSE C3 C3 C 0 1 N N N 32.390 66.091 9.294 ? ? ? C3 SSE 5 SSE SE4 SE4 SE 1 0 N N S 30.684 65.182 9.168 ? ? ? SE4 SSE 6 SSE C5 C5 C 0 1 N N R 30.361 66.434 7.670 ? ? ? C5 SSE 7 SSE C6 C6 C 0 1 N N N 29.100 66.222 6.857 ? ? ? C6 SSE 8 SSE O6 O6 O 0 1 N N N 27.820 66.332 7.453 ? ? ? O6 SSE 9 SSE C7 C7 C 0 1 N N N 29.714 66.115 10.577 ? ? ? C7 SSE 10 SSE C8 C8 C 0 1 N N S 28.376 65.376 10.537 ? ? ? C8 SSE 11 SSE O8 O8 O 0 1 N N N 28.300 63.915 10.617 ? ? ? O8 SSE 12 SSE C9 C9 C 0 1 N N R 27.544 66.036 11.590 ? ? ? C9 SSE 13 SSE C10 C10 C 0 1 N N N 26.961 65.252 12.738 ? ? ? C10 SSE 14 SSE O10 O10 O 0 1 N N N 25.635 65.722 12.603 ? ? ? O10 SSE 15 SSE O9 O9 O 0 1 N N N 27.520 67.471 11.483 ? ? ? O9 SSE 16 SSE S9 S9 S 0 1 N N N 27.414 68.529 12.527 ? ? ? S9 SSE 17 SSE O11 O11 O -1 1 N N N 26.926 67.979 13.802 ? ? ? O11 SSE 18 SSE O12 O12 O -1 1 N N N 26.509 69.525 11.982 ? ? ? O12 SSE 19 SSE O13 O13 O -1 1 N N N 28.785 68.993 12.663 ? ? ? O13 SSE 20 SSE H1 H1 H 0 1 N N N 31.743 65.215 6.355 ? ? ? H1 SSE 21 SSE HO1 HO1 H 0 1 N N N 30.878 67.090 5.214 ? ? ? HO1 SSE 22 SSE H2 H2 H 0 1 N N N 32.956 67.498 7.993 ? ? ? H2 SSE 23 SSE HO2 HO2 H 0 1 N N N 34.561 65.910 7.927 ? ? ? HO2 SSE 24 SSE H31 1H3 H 0 1 N N N 32.392 66.973 9.976 ? ? ? H31 SSE 25 SSE H32 2H3 H 0 1 N N N 33.177 65.519 9.838 ? ? ? H32 SSE 26 SSE H5 H5 H 0 1 N N N 30.181 67.474 8.030 ? ? ? H5 SSE 27 SSE H61 1H6 H 0 1 N N N 29.169 65.223 6.366 ? ? ? H61 SSE 28 SSE H62 2H6 H 0 1 N N N 29.134 66.910 5.980 ? ? ? H62 SSE 29 SSE HO6 HO6 H 0 1 N N N 27.029 66.199 6.943 ? ? ? HO6 SSE 30 SSE H71 1H7 H 0 1 N N N 29.655 67.223 10.469 ? ? ? H71 SSE 31 SSE H72 2H7 H 0 1 N N N 30.219 66.144 11.571 ? ? ? H72 SSE 32 SSE H8 H8 H 0 1 N N N 28.018 65.473 9.485 ? ? ? H8 SSE 33 SSE HO8 HO8 H 0 1 N N N 27.469 63.456 10.592 ? ? ? HO8 SSE 34 SSE H9 H9 H 0 1 N N N 26.464 65.784 11.709 ? ? ? H9 SSE 35 SSE H101 1H10 H 0 0 N N N 27.445 65.373 13.735 ? ? ? H101 SSE 36 SSE H102 2H10 H 0 0 N N N 27.113 64.147 12.729 ? ? ? H102 SSE 37 SSE H10 H10 H 0 1 N N N 25.268 65.228 13.327 ? ? ? H10 SSE 38 # 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 SSE C1 O1 SING N N 1 SSE C1 C2 SING N N 2 SSE C1 C5 SING N N 3 SSE C1 H1 SING N N 4 SSE O1 HO1 SING N N 5 SSE C2 O2 SING N N 6 SSE C2 C3 SING N N 7 SSE C2 H2 SING N N 8 SSE O2 HO2 SING N N 9 SSE C3 SE4 SING N N 10 SSE C3 H31 SING N N 11 SSE C3 H32 SING N N 12 SSE SE4 C5 SING N N 13 SSE SE4 C7 SING N N 14 SSE C5 C6 SING N N 15 SSE C5 H5 SING N N 16 SSE C6 O6 SING N N 17 SSE C6 H61 SING N N 18 SSE C6 H62 SING N N 19 SSE O6 HO6 SING N N 20 SSE C7 C8 SING N N 21 SSE C7 H71 SING N N 22 SSE C7 H72 SING N N 23 SSE C8 O8 SING N N 24 SSE C8 C9 SING N N 25 SSE C8 H8 SING N N 26 SSE O8 HO8 SING N N 27 SSE C9 C10 SING N N 28 SSE C9 O9 SING N N 29 SSE C9 H9 SING N N 30 SSE C10 O10 SING N N 31 SSE C10 H101 SING N N 32 SSE C10 H102 SING N N 33 SSE O10 H10 SING N N 34 SSE O9 S9 SING N N 35 SSE S9 O11 SING N N 36 SSE S9 O12 SING N N 37 SSE S9 O13 SING N N 38 # 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 SSE SMILES ACDLabs 10.04 "[O-]S([O-])([O-])OC(CO)C(O)C[Se+]1C(CO)C(O)C(O)C1" SSE SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O[S]([O-])([O-])[O-])[C@H](O)C[Se@+]1C[C@@H](O)[C@H](O)[C@H]1CO" SSE SMILES CACTVS 3.341 "OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[Se+]1C[CH](O)[CH](O)[CH]1CO" SSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H]([Se@@+]1C[C@H](C(CO)OS([O-])([O-])[O-])O)CO)O)O" SSE SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C([Se+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O" SSE InChI InChI 1.03 "InChI=1S/C9H20O9SSe/c10-1-7(18-19(15,16)17)5(12)3-20-4-6(13)9(14)8(20)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6-,7-,8-,9+,20-/m1/s1" SSE InChIKey InChI 1.03 WLNWUNIGATZIKW-ZCYZNMBRSA-L # _pdbx_chem_comp_identifier.comp_id SSE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "({[(1R,2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydroselenophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SSE "Create component" 2004-06-22 RCSB SSE "Modify descriptor" 2011-06-04 RCSB SSE "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 SSE SELENO-SALACINOL ? ? 2 SSE BLINTOL ? ? #