BioLiP

PDB

BioLiP

PDB CCD ID:

BWM

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O

InChI:

InChI=1S/C13H16N4O/c1-9-15-16-10(2)17(9)13-7-5-4-6-12(13)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18)

InChIKey:

FLTCDBPTYKZRMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)NCc1ccccc1n2c(C)nnc2C
ACDLabs 12.01	c2c(c(n1c(nnc1C)C)ccc2)CNC(=O)C
OpenEye OEToolkits 2.0.6	Cc1nnc(n1c2ccccc2CNC(=O)C)C

Name:

N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide

ChEMBL:

CHEMBL4576037

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).