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- ChemComp-M83: 5-(3-cyanophenyl)furan-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: M83
NameName: 5-(3-cyanophenyl)furan-2-carboxylic acid

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Chemical information

Composition
Formula: C12H7NO3 / Number of atoms: 23 / Formula weight: 213.189 / Formal charge: 0
Others

6za4

Type: non-polymer / PDB classification: HETAIN / Three letter code: M83 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZA4
History
Create componentJun 5, 2020
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385OC(=O)c1oc(cc1)c2cccc(c2)C#N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1oc(cc1)c2cccc(c2)C#N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N

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InChI

InChI 1.03InChI=1S/C12H7NO3/c13-7-8-2-1-3-9(6-8)10-4-5-11(16-10)12(14)15/h1-6H,(H,14,15)

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InChIKey

InChI 1.03ZBBYBWMLIOUQRN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6za4:
M. tuberculosis salicylate synthase MbtI in complex with 5-(3-cyanophenyl)furan-2-carboxylate

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