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- ChemComp-1K3: 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1K3
NameName: 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine

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Chemical information

Composition
Formula: C24H26N6O / Number of atoms: 57 / Formula weight: 414.503 / Formal charge: 0
Others

4jia

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1K3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JIA
History
Create componentMar 26, 2013
Initial releaseAug 7, 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 12.01n2c5cccc(c1ccc(OC)cc1)n5nc2Nc4ccc(N3CCN(C)CC3)cc4
CACTVS 3.370COc1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCN(C)CC5)nn23
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)Nc3nc4cccc(n4n3)c5ccc(cc5)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCN(C)CC5)nn23
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)Nc3nc4cccc(n4n3)c5ccc(cc5)OC

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InChI

InChI 1.03InChI=1S/C24H26N6O/c1-28-14-16-29(17-15-28)20-10-8-19(9-11-20)25-24-26-23-5-3-4-22(30(23)27-24)18-6-12-21(31-2)13-7-18/h3-13H,14-17H2,1-2H3,(H,25,27)

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InChIKey

InChI 1.03DPVQBIWIVWTDRV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
OpenEye OEToolkits 1.7.65-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-4jia:
JAK2 kinase (JH1 domain) in complex with compound 9

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