BioLiP

PDB

BioLiP

PDB CCD ID:

J9D

Number of entries in BioLiP:

Chemical formula:

C16 H15 N7 O

InChI:

InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22)

InChIKey:

OVFXXQZOTWTSJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N
OpenEye OEToolkits 2.0.6	c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N
CACTVS 3.385	Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3

Name:

4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)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).