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Summary Geometry Related PDB entries

KDC

Summary

Name:	7-{[(4-ethoxy-5-methylpyridin-2-yl)methyl]sulfanyl}-8H-imidazo[4,5-g][1,3]benzothiazole
Formula:	C17 H16 N4 O S2
Formal charge:	0
Formula weight:	356.465 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-{[(4-ethoxy-5-methylpyridin-2-yl)methyl]sulfanyl}-8H-imidazo[4,5-g][1,3]benzothiazole
OpenEye OEToolkits	2.0.7	7-[(4-ethoxy-5-methyl-pyridin-2-yl)methylsulfanyl]-8~{H}-imidazo[4,5-g][1,3]benzothiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCOc1cc(ncc1C)CSc1nc2ccc3ncsc3c2[NH]1
InChI	InChI	1.03	InChI=1S/C17H16N4OS2/c1-3-22-14-6-11(18-7-10(14)2)8-23-17-20-12-4-5-13-16(15(12)21-17)24-9-19-13/h4-7,9H,3,8H2,1-2H3,(H,20,21)
InChIKey	InChI	1.03	HKPVABDPZYJNNW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(CSc2[nH]c3c4scnc4ccc3n2)ncc1C
SMILES	CACTVS	3.385	CCOc1cc(CSc2[nH]c3c4scnc4ccc3n2)ncc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cc(ncc1C)CSc2[nH]c3c(n2)ccc4c3scn4
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc(ncc1C)CSc2[nH]c3c(n2)ccc4c3scn4

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