BioLiP

PDB

BioLiP

PDB CCD ID:

HJK

Number of entries in BioLiP:

Chemical formula:

C13 H11 N5 O2

InChI:

InChI=1S/C13H11N5O2/c14-13-17-10(11-12(18-13)16-6-15-11)8-3-1-2-7(4-8)5-9(19)20/h1-4,6H,5H2,(H,19,20)(H3,14,15,16,17,18)

InChIKey:

XIKUCJUOFVMZHJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O
CACTVS 3.385	Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3

Name:

2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid

ChEMBL:

CHEMBL4564592

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).