BioLiP

PDB

BioLiP

PDB CCD ID:

BKA

Number of entries in BioLiP:

Chemical formula:

C7 H12 O3

InChI:

InChI=1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)

InChIKey:

PRRBQHNMYJRHFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(CCCC)CC(=O)O
CACTVS 3.341	CCCCC(=O)CC(O)=O
OpenEye OEToolkits 1.5.0	CCCCC(=O)CC(=O)O

Name:

3-oxoheptanoic acid

ZINC:

ZINC000005819871

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).