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- ChemComp-BWI: 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWI
NameName: 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile

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Chemical information

Composition
Formula: C21H22N6O / Number of atoms: 50 / Formula weight: 374.439 / Formal charge: 0
Others

7sug

Type: non-polymer / PDB classification: HETAIN / Three letter code: BWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SUG
History
Create componentNov 18, 2021
Initial releaseJan 12, 2022
External linksUniChem / ChemSpider / 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 12.01N#CC1(CC1)c1cccc2cnc(nc12)Nc1cnn(C2CCOCC2)c1C
CACTVS 3.385Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5(CC5)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5(CC5)C#N

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InChI

InChI 1.03InChI=1S/C21H22N6O/c1-14-18(12-24-27(14)16-5-9-28-10-6-16)25-20-23-11-15-3-2-4-17(19(15)26-20)21(13-22)7-8-21/h2-4,11-12,16H,5-10H2,1H3,(H,23,25,26)

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InChIKey

InChI 1.03NSRPXCKUNCQCDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile
OpenEye OEToolkits 2.0.71-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-8-yl]cyclopropane-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-7sug:
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09

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