BioLiP

PDB

BioLiP

PDB CCD ID:

R7Q

Number of entries in BioLiP:

Chemical formula:

C11 H14 O

InChI:

InChI=1S/C11H14O/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8H,1-3H3

InChIKey:

VLKIRFAISMBUCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(=O)C(C)C
CACTVS 3.385	CC(C)C(=O)c1ccc(C)cc1

Name:

2-methyl-1-(4-methylphenyl)propan-1-one;
2,4'-Dimethylpropiophenone

ZINC:

ZINC000002165411

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).