BioLiP

PDB

BioLiP

PDB CCD ID:

8WB

Number of entries in BioLiP:

Chemical formula:

C17 H18 O5

InChI:

InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3

InChIKey:

QIMGSZURBOTPMW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC
OpenEye OEToolkits 2.0.6	COc1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC

Name:

2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one

ChEMBL:

CHEMBL79720

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).