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- ChemComp-8GS: 2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8GS
NameName: 2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one

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Chemical information

Composition
Formula: C18H17N5O / Number of atoms: 41 / Formula weight: 319.36 / Formal charge: 0
Others

5up3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8GS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UP3
History
Create componentFeb 5, 2017
Initial releaseJun 7, 2017
External linksUniChem / ChemSpider / BindingDB / 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 12.01c4n(c(c3cccc(N2C(c1c(cccc1)C2)=O)n3)nn4)C(C)C
CACTVS 3.385CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O

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SMILES CANONICAL

CACTVS 3.385CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O

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InChI

InChI 1.03InChI=1S/C18H17N5O/c1-12(2)23-11-19-21-17(23)15-8-5-9-16(20-15)22-10-13-6-3-4-7-14(13)18(22)24/h3-9,11-12H,10H2,1-2H3

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InChIKey

InChI 1.03NDBJFFCSTXBTFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 2.0.62-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-3~{H}-isoindol-1-one

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PDB entries

Showing all 1 items

PDB-5up3:
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure

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