BioLiP

PDB

BioLiP

PDB CCD ID:

L7Z

Number of entries in BioLiP:

Chemical formula:

C14 H16 O2

InChI:

InChI=1S/C14H16O2/c1-10-3-5-11(6-4-10)9-14(2)12(15)7-8-13(14)16/h3-6H,7-9H2,1-2H3

InChIKey:

XPAGRKMTCCCSPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)CC2(C(=O)CCC2=O)C
CACTVS 3.385	Cc1ccc(CC2(C)C(=O)CCC2=O)cc1

Name:

2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione

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).