BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRU

Number of entries in BioLiP:

Chemical formula:

C10 H12 O2

InChI:

InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

InChIKey:

FUWUEFKEXZQKKA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(C)C1=CC=CC(=O)C(=C1)O

Name:

2-oxidanyl-4-propan-2-yl-cyclohepta-2,4,6-trien-1-one;
2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one;
B-Thujaplicin

ChEMBL:

CHEMBL48310

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).