BioLiP

PDB

BioLiP

PDB CCD ID:

VFE

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl N5 O2 S

InChI:

InChI=1S/C20H20ClN5O2S/c1-22-19(27)11-25(20(28)12-29-18-5-3-2-4-17(18)21)10-15-6-8-16(9-7-15)26-14-23-13-24-26/h2-9,13-14H,10-12H2,1H3,(H,22,27)

InChIKey:

NVGPCILMXWWONB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl

Name:

2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide

ChEMBL:

CHEMBL4871671

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).