BioLiP

PDB

BioLiP

PDB CCD ID:

LHV

Number of entries in BioLiP:

Chemical formula:

C5 H10 O3

InChI:

InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1

InChIKey:

NGEWQZIDQIYUNV-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)[C@H](O)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C)C(C(=O)O)O
CACTVS 3.370	CC(C)[CH](O)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C)[C@@H](C(=O)O)O
ACDLabs 12.01	O=C(O)C(O)C(C)C

Name:

(2S)-2-hydroxy-3-methylbutanoic acid

ChEMBL:

CHEMBL1162480

ZINC:

ZINC000000389853

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).