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- ChemComp-2WR: (2-carbamoyl-5-fluorophenoxy)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2WR
NameName: (2-carbamoyl-5-fluorophenoxy)acetic acid

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Chemical information

Composition
Formula: C9H8FNO4 / Number of atoms: 23 / Formula weight: 213.163 / Formal charge: 0
Others

4puu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2WR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PUU
History
Create componentMar 19, 2014
Initial releaseApr 8, 2015
External linksUniChem / ChemSpider / Brenda / 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)N
CACTVS 3.385NC(=O)c1ccc(F)cc1OCC(O)=O
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)OCC(=O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccc(F)cc1OCC(O)=O
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)OCC(=O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C9H8FNO4/c10-5-1-2-6(9(11)14)7(3-5)15-4-8(12)13/h1-3H,4H2,(H2,11,14)(H,12,13)

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InChIKey

InChI 1.03PCNZVPHJJYWUKQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-carbamoyl-5-fluorophenoxy)acetic acid
OpenEye OEToolkits 1.7.62-(2-aminocarbonyl-5-fluoranyl-phenoxy)ethanoic acid

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PDB entries

Showing all 2 items

PDB-4puu:
Human Aldose Reductase complexed with a ligand with an IDD structure (2-(2-carbamoyl-5-fluoro-phenoxy)acetic acid) at 1.14 A

PDB-6txp:
Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)

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