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Summary Geometry Related PDB entries

JY3

Summary

Name:	7-[({5-methyl-4-[(propan-2-yl)oxy]pyridin-2-yl}methyl)sulfanyl]-8H-imidazo[4,5-g][1,3]benzothiazole
Formula:	C18 H18 N4 O S2
Formal charge:	0
Formula weight:	370.492 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)Oc1cc(ncc1C)CSc1nc2ccc3ncsc3c2[NH]1
InChI	InChI	1.03	InChI=1S/C18H18N4OS2/c1-10(2)23-15-6-12(19-7-11(15)3)8-24-18-21-13-4-5-14-17(16(13)22-18)25-9-20-14/h4-7,9-10H,8H2,1-3H3,(H,21,22)
InChIKey	InChI	1.03	RSRICYKFVYNWJI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1cc(CSc2[nH]c3c(ccc4ncsc34)n2)ncc1C
SMILES	CACTVS	3.385	CC(C)Oc1cc(CSc2[nH]c3c(ccc4ncsc34)n2)ncc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(cc1OC(C)C)CSc2[nH]c3c(n2)ccc4c3scn4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(cc1OC(C)C)CSc2[nH]c3c(n2)ccc4c3scn4

222415

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