BioLiP

PDB

BioLiP

PDB CCD ID:

I2W

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl N5 O S

InChI:

InChI=1S/C14H16ClN5OS/c15-11-2-1-3-12(8-11)19-4-6-20(7-5-19)13(21)9-22-14-16-10-17-18-14/h1-3,8,10H,4-7,9H2,(H,16,17,18)

InChIKey:

RMTODJAENUIFJI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n3
CACTVS 3.385	Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3

Name:

2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one

ZINC:

ZINC000008154828

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).