BioLiP

PDB

BioLiP

PDB CCD ID:

VXW

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O2

InChI:

InChI=1S/C12H15NO2/c1-9-3-5-11(6-4-9)8-13-12(15)7-10(2)14/h3-6H,7-8H2,1-2H3,(H,13,15)

InChIKey:

VEIYXUWSYZVVJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)CNC(=O)CC(=O)C
ACDLabs 12.01 CACTVS 3.385	CC(=O)CC(=O)NCc1ccc(C)cc1

Name:

N-[(4-methylphenyl)methyl]-3-oxobutanamide

ZINC:

ZINC000006814450

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).