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- ChemComp-LN9: 1-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan... -

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Basic information

EntryDatabase: PDB chemical components / ID: LN9
NameName: 1-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
Synonyms: Phlorizin

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Chemical information

Composition
Formula: C21H24O10 / Number of atoms: 55 / Formula weight: 436.409 / Formal charge: 0
Others

8hin

Type: non-polymer / PDB classification: HETAIN / Three letter code: LN9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HIN
History
Create componentDec 1, 2022
Initial releaseNov 22, 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 3.385OC[CH]1O[CH](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1CCC(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

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InChIKey

InChI 1.06IOUVKUPGCMBWBT-QNDFHXLGSA-N

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PDB entries

Showing all 1 items

PDB-8hin:
Structure of human SGLT2-MAP17 complex with Phlorizin

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