BioLiP

PDB

BioLiP

PDB CCD ID:

WKT

Number of entries in BioLiP:

Chemical formula:

C7 H12 O6

InChI:

InChI=1S/C7H12O6/c1-3(8)13-6-4(9)2-12-7(11)5(6)10/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7-/m1/s1

InChIKey:

NGQWFWSOTSWVQI-MVIOUDGNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)O[CH]1[CH](O)CO[CH](O)[CH]1O
CACTVS 3.385	CC(=O)O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O)O
ACDLabs 12.01	OC1C(OC(C)=O)C(O)COC1O
OpenEye OEToolkits 2.0.7	CC(=O)OC1C(COC(C1O)O)O

Name:

3-O-acetyl-beta-D-xylopyranose

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).