BioLiP

PDB

BioLiP

PDB CCD ID:

8N2

Number of entries in BioLiP:

Chemical formula:

C11 H12 O4

InChI:

InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+

InChIKey:

QAXPUWGAGVERSJ-VOTSOKGWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cccc(c1OC)C=CC(=O)O
OpenEye OEToolkits 2.0.6	COc1cccc(c1OC)/C=C/C(=O)O
CACTVS 3.385	COc1cccc(C=CC(O)=O)c1OC
CACTVS 3.385	COc1cccc(\C=C\C(O)=O)c1OC

Name:

(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid

ZINC:

ZINC000000153647

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).