BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6H

Number of entries in BioLiP:

Chemical formula:

C10 H10 O2

InChI:

InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+

InChIKey:

KKVZAVRSVHUSPL-GQCTYLIASA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1\C=C\C=O
CACTVS 3.385 OpenEye OEToolkits 2.0.7	COc1ccccc1C=CC=O
OpenEye OEToolkits 2.0.7	COc1ccccc1/C=C/C=O

Name:

(~{E})-3-(2-methoxyphenyl)prop-2-enal

ChEMBL:

CHEMBL83159

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).