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Summary Geometry Related PDB entries

SSE

Summary

Name:	1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT
Synonyms:	SELENO-SALACINOL BLINTOL
Formula:	C9 H18 O9 S Se
Formal charge:	-2
Formula weight:	381.259 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	({[(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)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]S([O-])([O-])OC(CO)C(O)C[Se+]1C(CO)C(O)C(O)C1
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
SMILES	CACTVS	3.341	OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[Se+]1C[CH](O)[CH](O)[CH]1CO
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
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C([Se+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O
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
InChIKey	InChI	1.03	WLNWUNIGATZIKW-ZCYZNMBRSA-L

224931

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