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BioLiP

PDB CCD ID: RT2
Number of entries in BioLiP: 1
Chemical formula: C22 H26 O6
InChI: InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21+,22+/m1/s1
InChIKey: VWVKUNOPTJGDOB-AANPDWTMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)Cc2ccc3c(c2)C4(C(C(C(C(O4)CO)O)O)O)OC3
CACTVS 3.385CCc1ccc(Cc2ccc3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3c2)cc1
CACTVS 3.385CCc1ccc(Cc2ccc3CO[C]4(O[CH](CO)[CH](O)[CH](O)[CH]4O)c3c2)cc1
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)Cc2ccc3c(c2)[C@]4([C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC3
Name:Tofogliflozin
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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