BioLiP

PDB

BioLiP

PDB CCD ID:

JXQ

Number of entries in BioLiP:

Chemical formula:

C11 H13 N5

InChI:

InChI=1S/C11H13N5/c1-2-3-4-5-6-16-8-15-9-10(12)13-7-14-11(9)16/h1,7-8H,3-6H2,(H2,12,13,14)

InChIKey:

VJWZTRUHTCSPRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(CCCCC#C)cnc12
OpenEye OEToolkits 2.0.7	C#CCCCCn1cnc2c1ncnc2N

Name:

9-hex-5-ynylpurin-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).