BioLiP

PDB

BioLiP

PDB CCD ID:

JYE

Number of entries in BioLiP:

Chemical formula:

C8 H9 Br N8

InChI:

InChI=1S/C8H9BrN8/c9-8-15-5-6(10)12-4-13-7(5)17(8)3-1-2-14-16-11/h4H,1-3H2,(H2,10,12,13)

InChIKey:

MCUGUHUWEQYYKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N

Name:

9-(3-azidopropyl)-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).