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- ChemComp-SSO: 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFON... -

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Basic information

EntryDatabase: PDB chemical components / ID: SSO
NameName: 1,4-dideoxy-1,4-[[2S,3S)-2,4-dihydroxy-3-(sulfoxy)butyl]episulfoniumylidene]-D-arabinitol inner salt
Synonyms: SALACINOL

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Chemical information

Composition
Formula: C9H18O9S2 / Number of atoms: 38 / Formula weight: 334.364 / Formal charge: -2
Others

1tqs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SSO / Model coordinates PDB-ID: 1TQS
History
Create componentJun 22, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1
CACTVS 3.341OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO
OpenEye OEToolkits 1.5.0C1C(C(C([S+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H](O[S]([O-])([O-])[O-])[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H](C(CO)OS([O-])([O-])[O-])O)CO)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03NYHLFUZUGSMDBR-YRPOCYRVSA-L

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PDB entries

Showing all 1 items

PDB-1tqs:
Golgi alpha-Mannosidase II In Complex With Salacinol

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