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Summary Geometry Related PDB entries

SSO

Summary

Name:	1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
Synonyms:	SALACINOL
Formula:	C9 H18 O9 S2
Formal charge:	-2
Formula weight:	334.364 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	({[(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)

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_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
SMILES	CACTVS	3.341	OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO
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
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C([S+]1CC(C(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-/m1/s1
InChIKey	InChI	1.03	NYHLFUZUGSMDBR-YRPOCYRVSA-L

222415

PDB entries from 2024-07-10

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