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Summary Geometry Related PDB entries

TH1

Summary

Name:	(1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol
Synonyms:	2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE
Formula:	C14 H17 N O5 S
Formal charge:	0
Formula weight:	311.353 Da
Component type:	D-saccharide

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol
OpenEye OEToolkits	1.7.6	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c3cc(ccc3sc1C2OC(CO)C(O)C(O)C2O)C
InChI	InChI	1.03	InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1
InChIKey	InChI	1.03	WGJFWQVWYRZPEP-KABOQKQYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc2sc(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
SMILES	CACTVS	3.370	Cc1ccc2sc(nc2c1)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc2c(c1)nc(s2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc2c(c1)nc(s2)C3C(C(C(C(O3)CO)O)O)O

222415

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