BioLiP

PDB

BioLiP

PDB CCD ID:

WXJ

Number of entries in BioLiP:

Chemical formula:

C14 H12 N6 O

InChI:

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:

CBAGAAVPVKUMPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13
OpenEye OEToolkits 2.0.7	c1cc(ccc1C#N)OCCn2cnc(c-3ncnc23)N
ACDLabs 12.01	c3c(OCCN1C=2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).