SEQ2FUN

BioLiP

PDB CCD ID: L3R
Number of entries in BioLiP: 1
Chemical formula: C24 H25 F O5 S
InChI: InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1Cc2sc(cc2)c3ccc(F)cc3)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O
CACTVS 3.385Cc1ccc(cc1Cc2sc(cc2)c3ccc(F)cc3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)C4C(C(C(C(O4)CO)O)O)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Name:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methyl-phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;
Canagliflozin
ChEMBL: CHEMBL2048484
DrugBank: DB08907
ZINC: ZINC000043207238
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).