BioLiP

PDB

BioLiP

PDB CCD ID:

A1AFY

Number of entries in BioLiP:

Chemical formula:

C6 H10 O4

InChI:

InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m1/s1

InChIKey:

CWCYSIIDJAVQSK-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C](O)(CC=O)CC(O)=O
ACDLabs 12.01	CC(O)(CC=O)CC(O)=O
OpenEye OEToolkits 2.0.7	CC(CC=O)(CC(=O)O)O
OpenEye OEToolkits 2.0.7	C[C@@](CC=O)(CC(=O)O)O
CACTVS 3.385	C[C@@](O)(CC=O)CC(O)=O

Name:

(R)-mevaldehyde;
(3R)-3-hydroxy-3-methyl-5-oxopentanoic acid

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).