BioLiP

PDB

BioLiP

PDB CCD ID:

N8X

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O

InChI:

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

InChIKey:

UDMVRKGFUBDAMY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)CC(=O)Nc2nncn2C)C
ACDLabs 12.01	O=C(Nc1nncn1C)Cc1cc(C)cc(C)c1
CACTVS 3.385	Cn1cnnc1NC(=O)Cc2cc(C)cc(C)c2

Name:

2-(3,5-dimethylphenyl)-N-(4-methyl-4H-1,2,4-triazol-3-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).