BioLiP

PDB

BioLiP

PDB CCD ID:

JYB

Number of entries in BioLiP:

Chemical formula:

C9 H9 N5

InChI:

InChI=1S/C9H9N5/c1-3-6-13-7-8(10)11-5-12-9(7)14(6)4-2/h1,5H,4H2,2H3,(H2,10,11,12)

InChIKey:

AZRUGQVPCIZUAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCn1c(nc2c1ncnc2N)C#C
CACTVS 3.385	CCn1c(nc2c(N)ncnc12)C#C

Name:

9-ethyl-8-ethynyl-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).