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- ChemComp-72T: 7-(trifluoromethyl)-1~{H}-indole-2,3-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 72T
NameName: 7-(trifluoromethyl)-1~{H}-indole-2,3-dione

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Chemical information

Composition
Formula: C9H4F3NO2 / Number of atoms: 19 / Formula weight: 215.129 / Formal charge: 0
Others

5gq2
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 72T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GQ2
History
Create componentAug 18, 2016
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / 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 3.385FC(F)(F)c1cccc2C(=O)C(=O)Nc12
OpenEye OEToolkits 2.0.5c1cc2c(c(c1)C(F)(F)F)NC(=O)C2=O

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cccc2C(=O)C(=O)Nc12
OpenEye OEToolkits 2.0.5c1cc2c(c(c1)C(F)(F)F)NC(=O)C2=O

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InChI

InChI 1.03InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)

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InChIKey

InChI 1.03MXLDJTXXAYVWDF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.57-(trifluoromethyl)-1~{H}-indole-2,3-dione

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PDB entries

Showing all 1 items

PDB-6afe:
DJ-1 with compound 7

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