BioLiP

PDB

BioLiP

PDB CCD ID:

RUF

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl N6 O2

InChI:

InChI=1S/C18H21ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-5-3-4-6-13(12)19)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3

InChIKey:

PDZWWGBRZISNRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1ccccc1Cn2c(nc3c2C(=O)N(C(=O)N3C)C)N4CCNCC4
CACTVS 3.341	CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4ccccc4Cl)c2C1=O
OpenEye OEToolkits 1.5.0	CN1c2c(n(c(n2)N3CCNCC3)Cc4ccccc4Cl)C(=O)N(C1=O)C

Name:

7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione

ChEMBL:

CHEMBL1235760

ZINC:

ZINC000004815853

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).