BioLiP

PDB

BioLiP

PDB CCD ID:

LFL

Number of entries in BioLiP:

Chemical formula:

C21 H25 Cl O5 S

InChI:

InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1

InChIKey:

QKDRXGFQVGOQKS-CRSSMBPESA-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)SC)O)O)O
CACTVS 3.385	CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)cc1
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1)Cc2cc(ccc2Cl)C3C(C(C(C(O3)SC)O)O)O
CACTVS 3.385	CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](SC)[CH](O)[CH](O)[CH]3O)cc1

Name:

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

ChEMBL:

CHEMBL3039507

DrugBank:

DB12713

ZINC:

ZINC000095641922

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).