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- ChemComp-NXQ: 2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: NXQ
NameName: 2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid

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Chemical information

Composition
Formula: C17H17FNO5S / Number of atoms: 42 / Formula weight: 366.384 / Formal charge: -1
Others

6tuf

Type: non-polymer / PDB classification: HETAIN / Three letter code: NXQ / Model coordinates PDB-ID: 6TUF
History
Create componentJan 7, 2020
Initial releaseJan 27, 2021
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 3.385C[S-](O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1
OpenEye OEToolkits 2.0.7C[S-](c1cccc(c1)CNC(=O)c2ccc(cc2OCC(=O)O)F)O

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SMILES CANONICAL

CACTVS 3.385C[S@-](O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1
OpenEye OEToolkits 2.0.7C[S-](c1cccc(c1)CNC(=O)c2ccc(cc2OCC(=O)O)F)O

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InChI

InChI 1.03InChI=1S/C17H17FNO5S/c1-25(23)13-4-2-3-11(7-13)9-19-17(22)14-6-5-12(18)8-15(14)24-10-16(20)21/h2-8,23H,9-10H2,1H3,(H,19,22)(H,20,21)/q-1

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InChIKey

InChI 1.03QWECZCOMCCHXGA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tuf:
Human Aldose Reductase in complex with ALR43

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