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- ChemComp-A0H: N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: A0H
NameName: N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide

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Chemical information

Composition
Formula: C24H25ClN6O3S / Number of atoms: 60 / Formula weight: 513.012 / Formal charge: 0
Others

2xng

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A0H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XNG
History
Create componentAug 3, 2010
Modify aromatic flagJun 4, 2011
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 10.04O=S(=O)(NCc1cccc(c1)c3nc(c2ncc(Cl)n2c3)Nc5ccc(N4CCOCC4)cc5)C
CACTVS 3.352C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cnc3c(Nc4ccc(cc4)N5CCOCC5)n2
OpenEye OEToolkits 1.6.1CS(=O)(=O)NCc1cccc(c1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl

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SMILES CANONICAL

CACTVS 3.352C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cnc3c(Nc4ccc(cc4)N5CCOCC5)n2
OpenEye OEToolkits 1.6.1CS(=O)(=O)NCc1cccc(c1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl

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InChI

InChI 1.03InChI=1S/C24H25ClN6O3S/c1-35(32,33)27-14-17-3-2-4-18(13-17)21-16-31-22(25)15-26-24(31)23(29-21)28-19-5-7-20(8-6-19)30-9-11-34-12-10-30/h2-8,13,15-16,27H,9-12,14H2,1H3,(H,28,29)

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InChIKey

InChI 1.03BHSRVQWRAVCUOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
OpenEye OEToolkits 1.6.1N-[[3-[3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-d]pyrazin-6-yl]phenyl]methyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-2xng:
Structure of Aurora-A bound to a selective imidazopyrazine inhibitor

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