BioLiP

PDB

BioLiP

PDB CCD ID:

LKX

Number of entries in BioLiP:

Chemical formula:

C10 H9 Cl N4 O2

InChI:

InChI=1S/C10H9ClN4O2/c11-8-3-1-2-7(4-8)5-9(16)14-15-6-12-13-10(15)17/h1-4,6H,5H2,(H,13,17)(H,14,16)

InChIKey:

IADLNEMEFCQDCX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC(=O)NN2C=NNC2=O
CACTVS 3.385	Clc1cccc(CC(=O)NN2C=NNC2=O)c1
ACDLabs 12.01	O=C1NN=CN1NC(=O)Cc1cccc(Cl)c1

Name:

2-(3-chlorophenyl)-N-(5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

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).