BioLiP

PDB

BioLiP

PDB CCD ID:

JO0

Number of entries in BioLiP:

Chemical formula:

C15 H15 Cl2 N5

InChI:

InChI=1S/C15H15Cl2N5/c16-10-3-1-2-9(6-10)7-22-8-18-12-13(19-11-4-5-11)20-15(17)21-14(12)22/h1-3,6,11,18H,4-5,7-8H2,(H,19,20,21)

InChIKey:

XGODRLQJWOBUMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(CN2CNc3c(NC4CC4)nc(Cl)nc23)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CN2CNc3c2nc(nc3NC4CC4)Cl

Name:

2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-cyclopropyl-7,8-dihydropurin-6-amine

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).