BioLiP

PDB

BioLiP

PDB CCD ID:

JXT

Number of entries in BioLiP:

Chemical formula:

C10 H10 Br N5

InChI:

InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h1,6H,3-5H2,(H2,12,13,14)

InChIKey:

WCMPBWUQKLZDKB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(CCCC#C)c(Br)nc12
OpenEye OEToolkits 2.0.7	C#CCCCn1c2c(c(ncn2)N)nc1Br

Name:

8-bromanyl-9-pent-4-ynyl-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).