BioLiP

PDB

BioLiP

PDB CCD ID:

A8J

Number of entries in BioLiP:

Chemical formula:

C13 H16 O3

InChI:

InChI=1S/C13H16O3/c1-9(14)10-6-5-7-11(8-10)12(15)16-13(2,3)4/h5-8H,1-4H3

InChIKey:

YESSMNWGVXXGJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(=O)c1cccc(c1)C(=O)OC(C)(C)C

Name:

tert-butyl 3-ethanoylbenzoate;
317829-73-5

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).