BioLiP

PDB

BioLiP

PDB CCD ID:

QG0

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cl N4 S

InChI:

InChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17)

InChIKey:

TWWWWNNKPGGRSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Sc1nnc(CNc2ccccc2Cl)n1CC
CACTVS 3.385	CCn1c(S)nnc1CNc2ccccc2Cl
OpenEye OEToolkits 2.0.7	CCn1c(nnc1S)CNc2ccccc2Cl

Name:

5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

ZINC:

ZINC000006519966

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).