BioLiP

PDB

BioLiP

PDB CCD ID:

3NK

Number of entries in BioLiP:

Chemical formula:

C15 H14 O3

InChI:

InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3

InChIKey:

HGXDFGVHMYOSDC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2cc(ccc2c1)C(=O)CC(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)CC(=O)c1ccc2cc(ccc2c1)OC

Name:

1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE

ZINC:

ZINC000100770016

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).