BioLiP

PDB

BioLiP

PDB CCD ID:

UEI

Number of entries in BioLiP:

Chemical formula:

C6 H12 O3

InChI:

InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1

InChIKey:

RILPIWOPNGRASR-CRCLSJGQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C)[CH](O)C(O)=O
CACTVS 3.385	CC[C@H](C)[C@@H](O)C(O)=O
OpenEye OEToolkits 2.0.7	CCC(C)C(C(=O)O)O
OpenEye OEToolkits 2.0.7	CC[C@H](C)[C@H](C(=O)O)O

Name:

(2R,3S)-3-methyl-2-oxidanyl-pentanoic acid;
(2R,3S)-2-hydroxy-3-methylpentanoic acid

ZINC:

ZINC000005925366

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).