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- ChemComp-GVD: [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: GVD
NameName: [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile

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Chemical information

Composition
Formula: C22H19N7 / Number of atoms: 48 / Formula weight: 381.433 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GVD / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 8, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04N#CCC5C=C\C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5
CACTVS 3.341N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5

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SMILES CANONICAL

CACTVS 3.341N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5

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InChI

InChI 1.03InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/t14-/m0/s1

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InChIKey

InChI 1.03AWMNWCNUTIFHRJ-SZLGDNHQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1S,4E)-4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile
OpenEye OEToolkits 1.5.02-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]imino-1-cyclohexa-2,5-dienyl]ethanenitrile

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PDB entries

Showing all 4 items

PDB-2uv2:
Crystal Structure Of Human Ste20-Like Kinase Bound To 4-(4-(5- Cyclopropyl-1H-pyrazol-3-ylamino)-quinazolin-2-ylamino)-phenyl)- acetonitrile

PDB-2vn9:
Crystal Structure of Human Calcium Calmodulin dependent Protein Kinase II delta isoform 1, CAMKD

PDB-3ggf:
Crystal structure of human Serine/threonine-protein kinase MST4 in complex with an quinazolin

PDB-3soc:
Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with a quinazolin

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