BioLiP

PDB

BioLiP

PDB CCD ID:

PAF

Number of entries in BioLiP:

Chemical formula:

C6 H11 O4

InChI:

InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1

InChIKey:

OTOIIPJYVQJATP-BYPYZUCNSA-M

SMILES:

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

Name:

PANTOATE;
2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE

DrugBank:

DB01930

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).