BioLiP

PDB

BioLiP

PDB CCD ID:

A1IOQ

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl N4 O2

InChI:

InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3

InChIKey:

QCIARNIKNKKHFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C)c2ncn(CCCl)c2C1=O
OpenEye OEToolkits 2.0.7	CN1c2c(n(cn2)CCCl)C(=O)N(C1=O)C

Name:

7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione

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).