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Summary Geometry Related PDB entries

J4I

Summary

Name:	6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2H,5H-[1,3]dioxolo[4,5-f]benzimidazole
Formula:	C18 H19 N3 O3 S
Formal charge:	0
Formula weight:	357.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2H,5H-[1,3]dioxolo[4,5-f]benzimidazole
OpenEye OEToolkits	2.0.7	6-[(5-methoxy-3,4,6-trimethyl-pyridin-2-yl)methylsulfanyl]-5~{H}-[1,3]dioxolo[4,5-f]benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(C)c(OC)c(C)nc1CSc1[NH]c2cc3OCOc3cc2n1
InChI	InChI	1.03	InChI=1S/C18H19N3O3S/c1-9-10(2)17(22-4)11(3)19-14(9)7-25-18-20-12-5-15-16(24-8-23-15)6-13(12)21-18/h5-6H,7-8H2,1-4H3,(H,20,21)
InChIKey	InChI	1.03	WCDJVYBGDYQGOC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(C)nc(CSc2[nH]c3cc4OCOc4cc3n2)c(C)c1C
SMILES	CACTVS	3.385	COc1c(C)nc(CSc2[nH]c3cc4OCOc4cc3n2)c(C)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c(nc1CSc2[nH]c3cc4c(cc3n2)OCO4)C)OC)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(nc1CSc2[nH]c3cc4c(cc3n2)OCO4)C)OC)C

224931

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