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Summary Geometry Related PDB entries

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Summary

Name:	4-tert-butyl-2-chloro-5-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile
Formula:	C18 H17 Cl N4 O
Formal charge:	0
Formula weight:	340.807 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-tert-butyl-2-chloro-5-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile
OpenEye OEToolkits	2.0.7	4-~{tert}-butyl-2-chloranyl-5-(1~{H}-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1cc(Cl)c(C#N)cc1OCc1n[NH]c2ncccc21
InChI	InChI	1.06	InChI=1S/C18H17ClN4O/c1-18(2,3)13-8-14(19)11(9-20)7-16(13)24-10-15-12-5-4-6-21-17(12)23-22-15/h4-8H,10H2,1-3H3,(H,21,22,23)
InChIKey	InChI	1.06	IGVXALUESOTNEK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1cc(Cl)c(cc1OCc2n[nH]c3ncccc23)C#N
SMILES	CACTVS	3.385	CC(C)(C)c1cc(Cl)c(cc1OCc2n[nH]c3ncccc23)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2c3cccnc3[nH]n2)C#N)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2c3cccnc3[nH]n2)C#N)Cl

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