BioLiP

PDB

BioLiP

PDB CCD ID:

MV0

Number of entries in BioLiP:

Chemical formula:

C11 H10 O4

InChI:

InChI=1S/C11H10O4/c1-6(12)7-3-4-9(14-2)10-8(13)5-15-11(7)10/h3-4H,5H2,1-2H3

InChIKey:

NPJPMDJXSQUZBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(=O)c1ccc(OC)c2c1OCC2=O
OpenEye OEToolkits 2.0.7	CC(=O)c1ccc(c2c1OCC2=O)OC
CACTVS 3.385	COc1ccc(C(C)=O)c2OCC(=O)c12

Name:

7-acetyl-4-methoxy-1-benzofuran-3(2H)-one

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).