BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGG

Number of entries in BioLiP:

Chemical formula:

C9 H7 N7 S2

InChI:

InChI=1S/C9H7N7S2/c1-17-9-14-7-6(18-9)8(12-3-11-7)16-4-13-5(2-10)15-16/h2-4,10H,1H3/b10-2-

InChIKey:

XKPVMXACNRMMTL-SGAXSIHGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1sc2c(ncnc2n3cnc(C=N)n3)n1
OpenEye OEToolkits 2.0.7	[H]/N=C\c1ncn(n1)c2c3c(ncn2)nc(s3)SC
OpenEye OEToolkits 2.0.7	CSc1nc2c(s1)c(ncn2)n3cnc(n3)C=N

Name:

[1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,2,4-triazol-3-yl]methanimine

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).