BioLiP

PDB

BioLiP

PDB CCD ID:

A1AX1

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O2

InChI:

InChI=1S/C13H17NO2/c1-13(2,3)10-6-4-9(5-7-10)11(15)8-12(14)16/h4-7H,8H2,1-3H3,(H2,14,16)

InChIKey:

FQSRTGNIILJASA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	CC(C)(C)c1ccc(cc1)C(=O)CC(N)=O
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)C(=O)CC(=O)N

Name:

3-(4-tert-butylphenyl)-3-oxopropanamide

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).