SEQ2FUN

BioLiP

PDB CCD ID: 7R3
Number of entries in BioLiP: 3
Chemical formula: C23 H27 Cl O7
InChI: InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(Cl)c(Cc3ccc(O[CH]4CCOC4)cc3)c2
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2cc(ccc2Cl)C3C(C(C(C(O3)CO)O)O)O)OC4CCOC4
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2cc(ccc2Cl)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4CCOC4
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2
Name:(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;
Empagliflozin
ChEMBL: CHEMBL2107830
DrugBank: DB09038
ZINC: ZINC000036520252
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).