BioLiP

PDB

BioLiP

PDB CCD ID:

ZUY

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 S

InChI:

InChI=1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)

InChIKey:

FFJTXDGAXOSYBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)c(Sc2nc3c(N)ncnc3n2CCCC#C)c(C)c1
ACDLabs 12.01	Cc1cc(C)cc(C)c1Sc1nc2c(N)ncnc2n1CCCC#C
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1)C)Sc2nc3c(ncnc3n2CCCC#C)N)C

Name:

9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-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).