BioLiP

PDB

BioLiP

PDB CCD ID:

HIU

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-/m1/s1

InChIKey:

DBXBTMSZEOQQDU-GSVOUGTGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(CO)C(=O)O
CACTVS 3.341	C[C@H](CO)C(O)=O
OpenEye OEToolkits 1.5.0	C[C@H](CO)C(=O)O
ACDLabs 10.04	O=C(O)C(C)CO
CACTVS 3.341	C[CH](CO)C(O)=O

Name:

(2R)-3-HYDROXY-2-METHYLPROPANOIC ACID;
3-HYDROXYISOBUTYRATE

ZINC:

ZINC000000895528

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).