BioLiP

PDB

BioLiP

PDB CCD ID:

A1H13

Number of entries in BioLiP:

Chemical formula:

C9 H14 O

InChI:

InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

InChIKey:

HJOVHMDZYOCNQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CC(=O)CC(C)(C)C1
OpenEye OEToolkits 2.0.7	CC1=CC(=O)CC(C1)(C)C

Name:

3,5,5-trimethylcyclohex-2-en-1-one;
Isophorone

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).