BioLiP

PDB

BioLiP

PDB CCD ID:

TT6

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 S

InChI:

InChI=1S/C12H11N3S/c1-8-11(16-12(14)15-8)6-9-2-4-10(7-13)5-3-9/h2-5H,6H2,1H3,(H2,14,15)

InChIKey:

GRAVLCQUTREOOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)N)Cc2ccc(cc2)C#N
CACTVS 3.385	Cc1nc(N)sc1Cc2ccc(cc2)C#N

Name:

4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile

ZINC:

ZINC000035250884

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).