SSD

1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT

Created:	2004-06-22
Last modified:	2020-06-05

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2 entries where SSD is found as a standalone ligand

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Chemical Details
Formal Charge	-2
Atom Count	38
Chiral Atom Count	6
Bond Count	38
Aromatic Bond Count	0

2D diagram of SSD

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Chemical Component Summary
Name	1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
Synonyms	DIASTEREOMER OF SALACINOL
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₉ H₁₈ O₉ S₂
Molecular Weight	334.364
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1
SMILES	CACTVS	3.341	OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C([S+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O
Canonical SMILES	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
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@H]([C@@H]([C@H]([S@@+]1C[C@@H]([C@@H](CO)OS([O-])([O-])[O-])O)CO)O)O
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+/m0/s1
InChIKey	InChI	1.03	NYHLFUZUGSMDBR-ITGKUZSGSA-L

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.