BioLiP

PDB

BioLiP

PDB CCD ID:

V75

Number of entries in BioLiP:

Chemical formula:

C10 H14 O8

InChI:

InChI=1S/C10H14O8/c1-4(11)17-6-3-16-9(10(14)15)7(13)8(6)18-5(2)12/h6-9,13H,3H2,1-2H3,(H,14,15)/t6-,7-,8+,9-/m0/s1

InChIKey:

PUWANSDFPUWGOX-MAUMQABQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)O[C@H]1CO[C@@H]([C@@H](O)[C@@H]1OC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)OC1COC(C(C1OC(=O)C)O)C(=O)O
OpenEye OEToolkits 2.0.7	CC(=O)O[C@H]1CO[C@@H]([C@H]([C@@H]1OC(=O)C)O)C(=O)O
CACTVS 3.385	CC(=O)O[CH]1CO[CH]([CH](O)[CH]1OC(C)=O)C(O)=O

Name:

(2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic 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).