BioLiP

PDB

BioLiP

PDB CCD ID:

XIQ

Number of entries in BioLiP:

Chemical formula:

C7 H8 O6

InChI:

InChI=1S/C7H8O6/c1-12-6-5(10)4(9)3(2-8)13-7(6)11/h8-9,11H,2H2,1H3

InChIKey:

GVIOTWHHRIHYQC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC1=C(O)OC(=C(O)C1=O)CO
OpenEye OEToolkits 2.0.7	COC1=C(OC(=C(C1=O)O)CO)O

Name:

2-(hydroxymethyl)-5-methoxy-3,6-bis(oxidanyl)pyran-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).