BioLiP

PDB

BioLiP

PDB CCD ID:

A1JH8

Number of entries in BioLiP:

Chemical formula:

C11 H14 O4

InChI:

InChI=1S/C11H14O4/c1-13-9-5-4-8(6-11(12)15-3)10(7-9)14-2/h4-5,7H,6H2,1-3H3

InChIKey:

IEVKGWFWALGWGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)Cc1ccc(OC)cc1OC
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)OC)CC(=O)OC

Name:

methyl 2-(2,4-dimethoxyphenyl)ethanoate

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).