BioLiP

PDB

BioLiP

PDB CCD ID:

LE6

Number of entries in BioLiP:

Chemical formula:

C21 H25 Cl O6

InChI:

InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

InChIKey:

JVHXJTBJCFBINQ-ADAARDCZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1)Cc2cc(ccc2Cl)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385	CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
CACTVS 3.385	CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc1
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1)Cc2cc(ccc2Cl)C3C(C(C(C(O3)CO)O)O)O

Name:

(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;
Dapagliflozin

ChEMBL:

CHEMBL429910

DrugBank:

DB06292

ZINC:

ZINC000003819138

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).