BioLiP

PDB

BioLiP

PDB CCD ID:

7OQ

Number of entries in BioLiP:

Chemical formula:

C12 H16 O7

InChI:

InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

InChIKey:

BJRNKVDFDLYUGJ-RMPHRYRLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH](Oc2ccc(O)cc2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	c1cc(ccc1O)OC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Name:

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol

ChEMBL:

CHEMBL232202

DrugBank:

DB11217

ZINC:

ZINC000000518554

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).