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- ChemComp-L3R: (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-[[5-(4-fluorophenyl)thiophen... -

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Basic information

EntryDatabase: PDB chemical components / ID: L3R
NameName: (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
Synonyms: Canagliflozin

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Chemical information

Composition
Formula: C24H25FO5S / Number of atoms: 56 / Formula weight: 444.516 / Formal charge: 0
Others

8hdh

Type: non-polymer / PDB classification: HETAIN / Three letter code: L3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HDH
History
Create componentNov 9, 2022
Initial releaseNov 8, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccc(cc1Cc2sc(cc2)c3ccc(F)cc3)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)C4C(C(C(C(O4)CO)O)O)O

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SMILES CANONICAL

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)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06XTNGUQKDFGDXSJ-ZXGKGEBGSA-N

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PDB entries

Showing all 1 items

PDB-8hdh:
Structure of human SGLT2-MAP17 complex with Canagliflozin

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