BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBU

Number of entries in BioLiP:

Chemical formula:

C6 H8 O5

InChI:

InChI=1S/C6H8O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4,6-8,10H,1H2/t4-,6-/m1/s1

InChIKey:

CLDKGBMTBWSEPC-INEUFUBQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1OC=C(O)C(=O)[CH]1O
OpenEye OEToolkits 2.0.7	C1=C(C(=O)[C@@H]([C@H](O1)CO)O)O
OpenEye OEToolkits 2.0.7	C1=C(C(=O)C(C(O1)CO)O)O
CACTVS 3.385	OC[C@H]1OC=C(O)C(=O)[C@@H]1O

Name:

2-hydroxy-3-keto-glucal;
(2~{R},3~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-2,3-dihydropyran-4-one

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).