BioLiP

PDB

BioLiP

PDB CCD ID:

MHE

Number of entries in BioLiP:

Chemical formula:

C8 H14 O3

InChI:

InChI=1S/C8H14O3/c1-8(2,3)5-4-6(9)7(10)11/h4-5H2,1-3H3,(H,10,11)

InChIKey:

XOBCNMHHIDUDSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(C)CCC(=O)C(=O)O
CACTVS 3.352	CC(C)(C)CCC(=O)C(O)=O
ACDLabs 11.02	O=C(C(=O)O)CCC(C)(C)C

Name:

5,5-dimethyl-2-oxohexanoic acid

ZINC:

ZINC000058649700

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).