data_SSO # _chem_comp.id SSO _chem_comp.name "1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 O9 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SALACINOL _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2004-06-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 334.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SSO _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 1TQS _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 SSO C1 C1 C 0 1 N N S 31.520 66.463 6.711 3.741 -0.525 -0.699 C1 SSO 1 SSO O1 O1 O 0 1 N N N 31.606 67.564 5.796 3.502 -1.063 -2.001 O1 SSO 2 SSO C2 C2 C 0 1 N N S 32.672 66.636 7.789 3.778 0.999 -0.799 C2 SSO 3 SSO O2 O2 O 0 1 N N N 33.797 65.893 7.265 4.656 1.516 0.204 O2 SSO 4 SSO C3 C3 C 0 1 N N N 32.239 66.058 9.146 2.355 1.588 -0.590 C3 SSO 5 SSO S4 S4 S 1 1 N N S 30.518 65.430 8.903 1.758 0.477 0.759 S4 SSO 6 SSO C5 C5 C 0 1 N N R 30.257 66.602 7.457 2.653 -1.052 0.257 C5 SSO 7 SSO C6 C6 C 0 1 N N N 28.952 66.409 6.684 3.285 -1.735 1.471 C6 SSO 8 SSO O6 O6 O 0 1 N N N 27.777 66.627 7.515 4.153 -2.782 1.030 O6 SSO 9 SSO C7 C7 C 0 1 N N N 29.773 65.968 10.488 0.099 0.089 0.137 C7 SSO 10 SSO C8 C8 C 0 1 N N S 28.350 65.337 10.558 -0.781 1.339 0.217 C8 SSO 11 SSO O8 O8 O 0 1 N N N 28.432 63.871 10.778 -0.270 2.339 -0.666 O8 SSO 12 SSO C9 C9 C 0 1 N N S 27.421 66.073 11.597 -2.212 0.982 -0.190 C9 SSO 13 SSO C10 C10 C 0 1 N N N 26.590 65.296 12.618 -3.091 2.231 -0.109 C10 SSO 14 SSO O10 O10 O 0 1 N N N 25.579 66.268 12.835 -2.996 2.798 1.199 O10 SSO 15 SSO O9 O9 O 0 1 N N N 27.314 67.564 11.446 -2.723 -0.018 0.694 O9 SSO 16 SSO S9 S9 S 0 1 N N N 27.577 68.598 12.487 -3.702 -1.005 -0.214 S9 SSO 17 SSO O11 O11 O -1 1 N N N 28.957 68.997 12.451 -4.681 -1.991 -1.122 O11 SSO 18 SSO O12 O12 O -1 1 N N N 27.203 67.979 13.785 -2.413 -1.388 -1.188 O12 SSO 19 SSO O13 O13 O -1 1 N N N 26.803 69.773 12.145 -4.027 -1.921 1.132 O13 SSO 20 SSO H1 H1 H 0 1 N N N 31.591 65.494 6.165 4.712 -0.876 -0.350 H1 SSO 21 SSO HO1 HO1 H 0 1 N N N 30.917 67.460 5.151 4.243 -0.788 -2.558 HO1 SSO 22 SSO H2 H2 H 0 1 N N N 32.919 67.710 7.960 4.147 1.287 -1.784 H2 SSO 23 SSO HO2 HO2 H 0 1 N N N 34.487 65.997 7.910 4.680 2.476 0.086 HO2 SSO 24 SSO H31 1H3 H 0 1 N N N 32.334 66.781 9.989 1.747 1.485 -1.488 H31 SSO 25 SSO H32 2H3 H 0 1 N N N 32.941 65.290 9.548 2.399 2.626 -0.259 H32 SSO 26 SSO H5 H5 H 0 1 N N N 30.078 67.660 7.761 1.983 -1.736 -0.263 H5 SSO 27 SSO H61 1H6 H 0 1 N N N 28.919 65.407 6.196 3.858 -1.005 2.042 H61 SSO 28 SSO H62 2H6 H 0 1 N N N 28.925 67.052 5.774 2.501 -2.155 2.101 H62 SSO 29 SSO HO6 HO6 H 0 1 N N N 26.966 66.507 7.035 4.530 -3.185 1.823 HO6 SSO 30 SSO H71 1H7 H 0 1 N N N 29.768 67.076 10.617 -0.340 -0.704 0.742 H71 SSO 31 SSO H72 2H7 H 0 1 N N N 30.405 65.725 11.374 0.167 -0.240 -0.900 H72 SSO 32 SSO H8 H8 H 0 1 N N N 27.858 65.487 9.569 -0.778 1.720 1.238 H8 SSO 33 SSO HO8 HO8 H 0 1 N N N 27.564 63.486 10.821 -0.289 1.962 -1.556 HO8 SSO 34 SSO H9 H9 H 0 1 N N N 27.714 65.876 12.655 -2.215 0.601 -1.211 H9 SSO 35 SSO H101 1H10 H 0 0 N N N 27.128 64.925 13.521 -4.127 1.960 -0.312 H101 SSO 36 SSO H102 2H10 H 0 0 N N N 26.248 64.279 12.314 -2.755 2.961 -0.846 H102 SSO 37 SSO H10 H10 H 0 1 N N N 25.063 65.785 13.470 -3.563 3.580 1.208 H10 SSO 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 SSO C1 O1 SING N N 1 SSO C1 C2 SING N N 2 SSO C1 C5 SING N N 3 SSO C1 H1 SING N N 4 SSO O1 HO1 SING N N 5 SSO C2 O2 SING N N 6 SSO C2 C3 SING N N 7 SSO C2 H2 SING N N 8 SSO O2 HO2 SING N N 9 SSO C3 S4 SING N N 10 SSO C3 H31 SING N N 11 SSO C3 H32 SING N N 12 SSO S4 C5 SING N N 13 SSO S4 C7 SING N N 14 SSO C5 C6 SING N N 15 SSO C5 H5 SING N N 16 SSO C6 O6 SING N N 17 SSO C6 H61 SING N N 18 SSO C6 H62 SING N N 19 SSO O6 HO6 SING N N 20 SSO C7 C8 SING N N 21 SSO C7 H71 SING N N 22 SSO C7 H72 SING N N 23 SSO C8 O8 SING N N 24 SSO C8 C9 SING N N 25 SSO C8 H8 SING N N 26 SSO O8 HO8 SING N N 27 SSO C9 C10 SING N N 28 SSO C9 O9 SING N N 29 SSO C9 H9 SING N N 30 SSO C10 O10 SING N N 31 SSO C10 H101 SING N N 32 SSO C10 H102 SING N N 33 SSO O10 H10 SING N N 34 SSO O9 S9 SING N N 35 SSO S9 O11 SING N N 36 SSO S9 O12 SING N N 37 SSO 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 SSO SMILES ACDLabs 10.04 "[O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1" SSO SMILES_CANONICAL CACTVS 3.341 "OC[C@H](O[S]([O-])([O-])[O-])[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO" SSO SMILES CACTVS 3.341 "OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO" SSO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H](C(CO)OS([O-])([O-])[O-])O)CO)O)O" SSO SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C([S+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O" SSO InChI InChI 1.03 "InChI=1S/C9H20O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6-,7+,8-,9+,19-/m1/s1" SSO InChIKey InChI 1.03 NYHLFUZUGSMDBR-YRPOCYRVSA-L # _pdbx_chem_comp_identifier.comp_id SSO _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 "({[(1S,2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-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 SSO "Create component" 2004-06-22 RCSB SSO "Modify descriptor" 2011-06-04 RCSB SSO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SSO _pdbx_chem_comp_synonyms.name SALACINOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##