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- ChemComp-M0K: 2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: M0K
NameName: 2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid

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Chemical information

Composition
Formula: C13H14FNO4 / Number of atoms: 33 / Formula weight: 267.253 / Formal charge: 0
Others

6syw

Type: non-polymer / PDB classification: HETAIN / Three letter code: M0K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SYW
History
Create componentOct 1, 2019
Initial releaseOct 14, 2020
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(=O)COc1cc(F)ccc1C(=O)NCC2CC2
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)OCC(=O)O)C(=O)NCC2CC2

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SMILES CANONICAL

CACTVS 3.385OC(=O)COc1cc(F)ccc1C(=O)NCC2CC2
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)OCC(=O)O)C(=O)NCC2CC2

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InChI

InChI 1.03InChI=1S/C13H14FNO4/c14-9-3-4-10(11(5-9)19-7-12(16)17)13(18)15-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,15,18)(H,16,17)

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InChIKey

InChI 1.03HTGQMFXFEJIGKP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6syw:
human Aldose Reductase in complex with SAR25

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