BioLiP

PDB

BioLiP

PDB CCD ID:

X2X

Number of entries in BioLiP:

Chemical formula:

C5 H8 O4

InChI:

InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1

InChIKey:

NMDWGEGFJUBKLB-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)[C](C)(O)C(O)=O
ACDLabs 12.01	O=C(O)C(O)(C(=O)C)C
OpenEye OEToolkits 1.7.6	CC(=O)C(C)(C(=O)O)O
OpenEye OEToolkits 1.7.6	CC(=O)[C@@](C)(C(=O)O)O
CACTVS 3.385	CC(=O)[C@](C)(O)C(O)=O

Name:

(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid

ZINC:

ZINC000000895425

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).