WXJ

4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile

Created:	2020-11-17
Last modified:	2022-07-13

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1 entries where WXJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	16

2D diagram of WXJ

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Chemical Component Summary
Name	4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile
Systematic Name (OpenEye OEToolkits)	4-[2-(6-azanylpurin-3-yl)ethoxy]benzenecarbonitrile
Formula	C₁₄ H₁₂ N₆ O
Molecular Weight	280.285
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(OCCN1C=2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N
SMILES	CACTVS	3.385	Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)OCCn2cnc(c-3ncnc23)N
Canonical SMILES	CACTVS	3.385	Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)OCCn2cnc(c-3ncnc23)N
InChI	InChI	1.03	InChI=1S/C14H12N6O/c15-7-10-1-3-11(4-2-10)21-6-5-20-9-19-13(16)12-14(20)18-8-17-12/h1-4,8-9H,5-6,16H2
InChIKey	InChI	1.03	CBAGAAVPVKUMPM-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.