BioLiP

PDB

BioLiP

PDB CCD ID:

JXK

Number of entries in BioLiP:

Chemical formula:

C8 H11 Br N6

InChI:

InChI=1S/C8H11BrN6/c9-8-14-5-6(11)12-4-13-7(5)15(8)3-1-2-10/h4H,1-3,10H2,(H2,11,12,13)

InChIKey:

PUSZSAUISWVTAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(c(n2)Br)CCCN)N
CACTVS 3.385	NCCCn1c(Br)nc2c(N)ncnc12

Name:

9-(3-azanylpropyl)-8-bromanyl-purin-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).