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- ChemComp-0VG: N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0VG
NameName: N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine

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Chemical information

Composition
Formula: C22H22N6 / Number of atoms: 50 / Formula weight: 370.45 / Formal charge: 0
Others

4fz6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0VG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FZ6
History
Create componentJul 12, 2012
Initial releaseJan 25, 2013
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 12.01n1ccn2nc(cc(c12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5
CACTVS 3.370C[CH]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
OpenEye OEToolkits 1.7.6CC1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.370C[C@H]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
OpenEye OEToolkits 1.7.6C[C@H]1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C22H22N6/c1-16-7-6-13-27(16)21-11-5-10-20(25-21)24-19-15-18(17-8-3-2-4-9-17)26-28-14-12-23-22(19)28/h2-5,8-12,14-16H,6-7,13H2,1H3,(H,24,25)/t16-/m0/s1

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InChIKey

InChI 1.03OLNOLIZABHZSEW-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
OpenEye OEToolkits 1.7.6N-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl]-6-phenyl-imidazo[1,2-b]pyridazin-8-amine

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PDB entries

Showing all 1 items

PDB-4fz6:
Crystal structure of spleen tyrosine kinase complexed with [6-((S)-2-Methyl-pyrrolidin-1-yl)-pyridin-2-yl]-(6-phenyl-imidazo[1,2-b]pyridazin-8-yl)-amine

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