BioLiP

PDB

BioLiP

PDB CCD ID:

A1AE5

Number of entries in BioLiP:

Chemical formula:

C20 H16 O6

InChI:

InChI=1S/C20H16O6/c1-25-13-7-3-11(4-8-13)15-17(21)19(23)16(20(24)18(15)22)12-5-9-14(26-2)10-6-12/h3-10,21,24H,1-2H3

InChIKey:

DOTVVGIJKMIBHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C2=C(O)C(=O)C(=C(O)C2=O)c3ccc(OC)cc3
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccc(cc3)OC)O
ACDLabs 12.01	OC1=C(c2ccc(OC)cc2)C(=O)C(O)=C(c2ccc(OC)cc2)C1=O

Name:

2~3~,2~6~-dihydroxy-1~4~,3~4~-dimethoxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione

ChEMBL:

CHEMBL5218866

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).