BioLiP

PDB

BioLiP

PDB CCD ID:

QDR

Number of entries in BioLiP:

Chemical formula:

C12 H12 N6 O S

InChI:

InChI=1S/C12H12N6OS/c1-6-3-2-4-7-9(6)14-8(15-10(7)19)5-20-12-16-11(13)17-18-12/h2-4H,5H2,1H3,(H,14,15,19)(H3,13,16,17,18)

InChIKey:

QKVQIWSGFFADDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N
CACTVS 3.370	Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3
ACDLabs 12.01	O=C1c3cccc(c3N=C(N1)CSc2nc(nn2)N)C

Name:

2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one

ZINC:

ZINC000007897353

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).