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- ChemComp-AKH: 1-BENZOFURAN-7-CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: AKH
NameName: 1-benzofuran-7-carboxylic acid

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Chemical information

Composition
Formula: C9H6O3 / Number of atoms: 18 / Formula weight: 162.142 / Formal charge: 0
Others

4ahs

Type: non-polymer / PDB classification: HETAIN / Three letter code: AKH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AHS
History
Create componentFeb 7, 2012
Other modificationDec 14, 2012
Modify component atom idJun 17, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / ChemicalBook / CompTox / PubChem / 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

ACDLabs 12.01O=C(O)c2cccc1c2occ1
CACTVS 3.385OC(=O)c1cccc2ccoc12
OpenEye OEToolkits 1.9.2c1cc2ccoc2c(c1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc2ccoc12
OpenEye OEToolkits 1.9.2c1cc2ccoc2c(c1)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H6O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)

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InChIKey

InChI 1.03QMHILIQFOBNARN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-benzofuran-7-carboxylic acid
OpenEye OEToolkits 1.9.21-benzofuran-7-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4ahs:
Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification

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