BioLiP

PDB

BioLiP

PDB CCD ID:

KCV

Number of entries in BioLiP:

Chemical formula:

C12 H12 Cl N3 O S

InChI:

InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18)

InChIKey:

DGUCHXFAQSKIJN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C=CCn1c(nnc1S)COc2ccc(cc2)Cl
ACDLabs 12.01 CACTVS 3.385	Sc1nnc(COc2ccc(Cl)cc2)n1CC=C

Name:

5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

ZINC:

ZINC000005685796

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).