BioLiP

PDB

BioLiP

PDB CCD ID:

WXU

Number of entries in BioLiP:

Chemical formula:

C5 H8 O4

InChI:

InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)

InChIKey:

DNOPJXBPONYBLB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)C(=O)O)O
CACTVS 3.385	CC(C)(O)C(=O)C(O)=O
ACDLabs 12.01	O=C(O)C(=O)C(C)(C)O

Name:

3-hydroxy-3-methyl-2-oxobutanoic 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).