BioLiP

PDB

BioLiP

PDB CCD ID:

IPQ

Number of entries in BioLiP:

Chemical formula:

C12 H10 F2 N5 O

InChI:

InChI=1S/C12H9F2N5O/c13-7-2-1-6(3-8(7)14)4-19-5-16-10-9(19)11(20)18-12(15)17-10/h1-3,5H,4H2,(H3,15,17,18,20)/p+1

InChIKey:

NBTRICCNNMIXFE-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C[n+]2c[nH]c3c2c(nc(n3)N)O)F)F
CACTVS 3.385	Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)n1

Name:

N7-(3,4-difluorobenzyl) guanine;
2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9H-purin-7-ium-6-ol

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).