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- ChemComp-IAQ: (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: IAQ
NameName: (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide

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Chemical information

Composition
Formula: C24H25FN6O / Number of atoms: 57 / Formula weight: 432.493 / Formal charge: 0
Others

3t9t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IAQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T9T
History
Create componentAug 9, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(\C=C/CN(C)C)N(c2c(F)cc1nc(c3cncn3c1c2)Nc4ccccc4C)C
CACTVS 3.370CN(C)CC=CC(=O)N(C)c1cc2n3cncc3c(Nc4ccccc4C)nc2cc1F
OpenEye OEToolkits 1.7.2Cc1ccccc1Nc2c3cncn3c4cc(c(cc4n2)F)N(C)C(=O)C=CCN(C)C

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SMILES CANONICAL

CACTVS 3.370CN(C)C\C=C/C(=O)N(C)c1cc2n3cncc3c(Nc4ccccc4C)nc2cc1F
OpenEye OEToolkits 1.7.2Cc1ccccc1Nc2c3cncn3c4cc(c(cc4n2)F)N(C)C(=O)/C=C\CN(C)C

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InChI

InChI 1.03InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7-

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InChIKey

InChI 1.03YMSXHRWUGLAAKL-YFHOEESVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide
OpenEye OEToolkits 1.7.2(Z)-4-(dimethylamino)-N-[7-fluoranyl-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl]-N-methyl-but-2-enamide

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PDB entries

Showing all 1 items

PDB-3t9t:
Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline

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