BioLiP

PDB

BioLiP

PDB CCD ID:

ISB

Number of entries in BioLiP:

Chemical formula:

C4 H8 O2

InChI:

InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H

InChIKey:

KQNPFQTWMSNSAP-JSWHHWTPCI

SMILES:

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

Name:

ISOBUTYRIC 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).