BioLiP

PDB

BioLiP

PDB CCD ID:

V08

Number of entries in BioLiP:

Chemical formula:

C7 H12 O4

InChI:

InChI=1S/C7H12O4/c1-4(2)5(3-8)6(9)7(10)11/h3-6,9H,1-2H3,(H,10,11)/t5-,6+/m0/s1

InChIKey:

YIJPJSMEWHRJCU-NTSWFWBYSA-N

SMILES:

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

Name:

(2 {R},3 {S})-3-methanoyl-4-methyl-2-hydroxy-pentanoic 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).