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- ChemComp-VII: 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: VII
NameName: 2,5-diphenylfuran-3,4-dicarboxylic acid / Synonyms: 2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID

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Chemical information

Composition
Formula: C18H12O5 / Number of atoms: 35 / Formula weight: 308.285 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: VII
History
Create componentMar 30, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(O)c2c(oc(c1ccccc1)c2C(=O)O)c3ccccc3
CACTVS 3.341OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)

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InChIKey

InChI 1.03QPKYPOMZPFDBEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,5-diphenylfuran-3,4-dicarboxylic acid
OpenEye OEToolkits 1.5.02,5-diphenylfuran-3,4-dicarboxylic acid

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PDB entries

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PDB-2gfk:
Crystal structure of the zinc-beta-lactamase l1 from stenotrophomonas maltophilia (inhibitor 2)

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