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- ChemComp-ED0: 4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: ED0
NameName: 4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile

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Chemical information

Composition
Formula: C16H12F3N3 / Number of atoms: 34 / Formula weight: 303.282 / Formal charge: 0
Others

7t2k

Type: non-polymer / PDB classification: HETAIN / Three letter code: ED0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T2K
History
Create componentDec 6, 2021
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01FC(F)(F)c1ccccc1Nc1cccc2CN(Cc21)C#N
CACTVS 3.385FC(F)(F)c1ccccc1Nc2cccc3CN(Cc23)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(F)(F)F)Nc2cccc3c2CN(C3)C#N

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccccc1Nc2cccc3CN(Cc23)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(F)(F)F)Nc2cccc3c2CN(C3)C#N

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InChI

InChI 1.03InChI=1S/C16H12F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-7,21H,8-9H2

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InChIKey

InChI 1.03CLAZWTDTANKWLV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
OpenEye OEToolkits 2.0.74-[[2-(trifluoromethyl)phenyl]amino]-1,3-dihydroisoindole-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-7t2k:
Crystal Structure of TEAD2 in a covalent complex with TED-661

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