BioLiP

PDB

BioLiP

PDB CCD ID:

A1BIJ

Number of entries in BioLiP:

Chemical formula:

C15 H14 O3

InChI:

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

InChIKey:

CIEYTVIYYGTCCI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
OpenEye OEToolkits 3.1.0.0	CC(=CCC1=C(C(=O)c2ccccc2C1=O)O)C
ACDLabs 14.52	C/C(C)=C\CC=1C(=O)c2ccccc2C(=O)C=1O

Name:

2-hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione

ChEMBL:

CHEMBL15193

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).