BioLiP

PDB

BioLiP

PDB CCD ID:

2K3

Number of entries in BioLiP:

Chemical formula:

C7 H12 O3

InChI:

InChI=1S/C7H12O3/c1-5(2)3-6(8)4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)

InChIKey:

LGKQVMSGOUJVCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CC(=O)CC(O)=O
OpenEye OEToolkits 1.9.2	CC(C)CC(=O)CC(=O)O
ACDLabs 12.01	O=C(CC(C)C)CC(=O)O

Name:

3-OXO-5-METHYLHEXANOIC ACID

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).