BioLiP

PDB

BioLiP

PDB CCD ID:

JYQ

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5 O S

InChI:

InChI=1S/C11H15N5OS/c1-8(17)18-5-3-2-4-16-7-15-9-10(12)13-6-14-11(9)16/h6-7H,2-5H2,1H3,(H2,12,13,14)

InChIKey:

MLUWWHOQAYWORL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)SCCCCn1cnc2c(N)ncnc12
OpenEye OEToolkits 2.0.7	CC(=O)SCCCCn1cnc2c1ncnc2N

Name:

~{S}-[4-(6-aminopurin-9-yl)butyl] ethanethioate

ZINC:

ZINC000219016733

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).