BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITD

Number of entries in BioLiP:

Chemical formula:

C14 H16 O3

InChI:

InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4?,7-6+

InChIKey:

RKKPUBAAIGFXOG-VFABXPAXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC=CC=CC(=O)c1cc(C)c(O)c(C)c1O
CACTVS 3.385	CC=C\C=C\C(=O)c1cc(C)c(O)c(C)c1O
OpenEye OEToolkits 2.0.7	CC=CC=CC(=O)c1cc(c(c(c1O)C)O)C
OpenEye OEToolkits 2.0.7	CC=C/C=C/C(=O)c1cc(c(c(c1O)C)O)C

Name:

(2~{Z})-1-[3,5-dimethyl-2,4-bis(oxidanyl)phenyl]hexa-2,4-dien-1-one

ChEMBL:

CHEMBL4437946

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).