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- ChemComp-2WQ: [5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2WQ
NameName: [5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid

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Chemical information

Composition
Formula: C12H10FNO4 / Number of atoms: 28 / Formula weight: 251.211 / Formal charge: 0
Others

4puw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2WQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PUW
History
Create componentMar 19, 2014
Initial releaseApr 8, 2015
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01O=C(O)COc1cc(F)ccc1C(=O)NCC#C
CACTVS 3.385OC(=O)COc1cc(F)ccc1C(=O)NCC#C
OpenEye OEToolkits 1.7.6C#CCNC(=O)c1ccc(cc1OCC(=O)O)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)COc1cc(F)ccc1C(=O)NCC#C
OpenEye OEToolkits 1.7.6C#CCNC(=O)c1ccc(cc1OCC(=O)O)F

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InChI

InChI 1.03InChI=1S/C12H10FNO4/c1-2-5-14-12(17)9-4-3-8(13)6-10(9)18-7-11(15)16/h1,3-4,6H,5,7H2,(H,14,17)(H,15,16)

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InChIKey

InChI 1.03PZTOBGBKDQCKIG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid
OpenEye OEToolkits 1.7.62-[5-fluoranyl-2-(prop-2-ynylcarbamoyl)phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4puw:
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[5-fluoro-2-(prop-2-ynylcarbamoyl)phenoxy]acetic acid) at 1.12 A

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