BioLiP

PDB

BioLiP

PDB CCD ID:

N9B

Number of entries in BioLiP:

Chemical formula:

C20 H20 O5

InChI:

InChI=1S/C20H20O5/c1-11-8-12-9-17(23-3)19(24-4)20(25-5)18(12)13-6-7-16(22-2)15(21)10-14(11)13/h6-7,9-10H,1,8H2,2-5H3

InChIKey:

LWZCIQWVGDAJGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(OC)c23
OpenEye OEToolkits 2.0.7	COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)C=C3C(=C)C2)OC

Name:

1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one

ChEMBL:

CHEMBL4748438

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).