BioLiP

PDB

BioLiP

PDB CCD ID:

QL2

Number of entries in BioLiP:

Chemical formula:

C14 H10 F2 N6

InChI:

InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)

InChIKey:

SZYYBVWPURUFRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N
CACTVS 3.352	CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
ACDLabs 11.02	Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N

Name:

6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile

ChEMBL:

CHEMBL567341

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).