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- ChemComp-EUN: 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: EUN
NameName: 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one

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Chemical information

Composition
Formula: C19H15N3O / Number of atoms: 38 / Formula weight: 301.342 / Formal charge: 0
Others

6gip

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EUN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GIP
History
Create componentApr 19, 2018
Other modificationMay 15, 2018
Initial releaseMay 23, 2018
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

CACTVS 3.385CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34
OpenEye OEToolkits 2.0.6Cc1c(ccc2c1C(=O)NC(=N2)C)c3ccnc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34
OpenEye OEToolkits 2.0.6Cc1c(ccc2c1C(=O)NC(=N2)C)c3ccnc4c3cccc4

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InChI

InChI 1.03InChI=1S/C19H15N3O/c1-11-13(7-8-17-18(11)19(23)22-12(2)21-17)14-9-10-20-16-6-4-3-5-15(14)16/h3-10H,1-2H3,(H,21,22,23)

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InChIKey

InChI 1.03CNEUJSQUCXSRDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-6gip:
Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core.

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