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- ChemComp-IGE: 2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(... -

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Basic information

EntryDatabase: PDB chemical components / ID: IGE
NameName: 2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione

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Chemical information

Composition
Formula: C20H17N3O2 / Number of atoms: 42 / Formula weight: 331.368 / Formal charge: 0
Others

5seo

Type: non-polymer / PDB classification: HETAIN / Three letter code: IGE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEO
History
Create componentJan 25, 2022
Initial releaseOct 12, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Cc1nc([NH]c1CCN1C(=O)c2ccccc2C1=O)c1ccccc1
CACTVS 3.385Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c([nH]c(n1)c2ccccc2)CCN3C(=O)c4ccccc4C3=O

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SMILES CANONICAL

CACTVS 3.385Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c([nH]c(n1)c2ccccc2)CCN3C(=O)c4ccccc4C3=O

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InChI

InChI 1.03InChI=1S/C20H17N3O2/c1-13-17(22-18(21-13)14-7-3-2-4-8-14)11-12-23-19(24)15-9-5-6-10-16(15)20(23)25/h2-10H,11-12H2,1H3,(H,21,22)

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InChIKey

InChI 1.03BIDCGVLZDMVKQX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.72-[2-(4-methyl-2-phenyl-1~{H}-imidazol-5-yl)ethyl]isoindole-1,3-dione

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PDB entries

Showing all 1 items

PDB-5seo:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(C(c2c(C1=O)cccc2)=O)CCc3c([nH]c(n3)c4ccccc4)C, micromolar IC50=0.088095

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