BioLiP

PDB

BioLiP

PDB CCD ID:

HUI

Number of entries in BioLiP:

Chemical formula:

C4 H8 O3

InChI:

InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

InChIKey:

DBXBTMSZEOQQDU-VKHMYHEASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(CO)C(=O)O
OpenEye OEToolkits 2.0.6	C[C@@H](CO)C(=O)O
CACTVS 3.385	C[C@@H](CO)C(O)=O
CACTVS 3.385	C[CH](CO)C(O)=O

Name:

(2S)-2-methyl-3-oxidanyl-propanoic acid;
(S)-3-hydroxyisobutyric acid

ZINC:

ZINC000000895526

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).