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- ChemComp-72R: 5-fluoranyl-1~{H}-indole-2,3-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 72R
NameName: 5-fluoranyl-1~{H}-indole-2,3-dione

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Chemical information

Composition
Formula: C8H4FNO2 / Number of atoms: 16 / Formula weight: 165.121 / Formal charge: 0
Others

5gpx
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 72R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GPX
History
Create componentAug 18, 2016
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / 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

CACTVS 3.385Fc1ccc2NC(=O)C(=O)c2c1
OpenEye OEToolkits 2.0.5c1cc2c(cc1F)C(=O)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385Fc1ccc2NC(=O)C(=O)c2c1
OpenEye OEToolkits 2.0.5c1cc2c(cc1F)C(=O)C(=O)N2

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InChI

InChI 1.03InChI=1S/C8H4FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)

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InChIKey

InChI 1.03GKODDAXOSGGARJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.55-fluoranyl-1~{H}-indole-2,3-dione

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PDB entries

Showing all 2 items

PDB-6afc:
DJ-1 with compound 4

PDB-7hb6:
PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with Fr13755

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