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- ChemComp-HDY: 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PY... -

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Basic information

EntryDatabase: PDB chemical components / ID: HDY
NameName: 1-(dimethylamino)-3-(4-{{4-(2-methylimidazo[1,2-A]pyridin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol

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Chemical information

Composition
Formula: C23H26N6O2 / Number of atoms: 57 / Formula weight: 418.492 / Formal charge: 0
Others

1oir

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HDY / Model coordinates PDB-ID: 1OIR
History
Create componentJun 24, 2003
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 10.04OC(CN(C)C)COc1ccc(cc1)Nc2nccc(n2)c3c(nc4ccccn34)C
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1
OpenEye OEToolkits 1.5.0Cc1c(n2ccccc2n1)c3ccnc(n3)Nc4ccc(cc4)OCC(CN(C)C)O

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SMILES CANONICAL

CACTVS 3.341CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1
OpenEye OEToolkits 1.5.0Cc1c(n2ccccc2n1)c3ccnc(n3)Nc4ccc(cc4)OC[C@H](CN(C)C)O

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InChI

InChI 1.03InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1

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InChIKey

InChI 1.03VCPXSBULBDYRLT-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1-(dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
OpenEye OEToolkits 1.5.0(2S)-1-dimethylamino-3-[4-[[4-(2-methylimidazo[3,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol

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PDB entries

Showing all 1 items

PDB-1oir:
Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation

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