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- ChemComp-7R3: (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 7R3
NameName: (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms: Empagliflozin
Commentmedication*YM

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Chemical information

Composition
Formula: C23H27ClO7 / Number of atoms: 58 / Formula weight: 450.909 / Formal charge: 0
Others

7fen
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7R3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FEN
History
Create componentOct 14, 2021
Initial releaseOct 27, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DailyMed / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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]([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

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SMILES CANONICAL

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
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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OBWASQILIWPZMG-QZMOQZSNSA-N

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PDB entries

Showing all 2 items

PDB-7vsi:
Structure of human SGLT2-MAP17 complex bound with empagliflozin

PDB-7y0b:
Crystal structure of human short-chain acyl-CoA dehydrogenase

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