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Summary Geometry Related PDB entries

JIY

Summary

Name:	2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole
Formula:	C18 H20 N4 O S
Formal charge:	0
Formula weight:	340.443 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole
OpenEye OEToolkits	2.0.7	2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfanyl]-1,5,6,7-tetrahydropyrrolo[2,3-f]benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(OC)c(C)cnc1CSc1nc2cc3NCCc3cc2[NH]1
InChI	InChI	1.03	InChI=1S/C18H20N4OS/c1-10-8-20-16(11(2)17(10)23-3)9-24-18-21-14-6-12-4-5-19-13(12)7-15(14)22-18/h6-8,19H,4-5,9H2,1-3H3,(H,21,22)
InChIKey	InChI	1.03	WJZVXHZGDYMISX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)c1C
SMILES	CACTVS	3.385	COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC4

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