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- ChemComp-7GJ: 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7GJ
NameName: 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide

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Chemical information

Composition
Formula: C21H26N6O2 / Number of atoms: 55 / Formula weight: 394.47 / Formal charge: 0
Others

5m53

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7GJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M53
History
Create componentOct 20, 2016
Initial releaseNov 9, 2016
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

CACTVS 3.385CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
OpenEye OEToolkits 2.0.6CN(C)C(=O)c1cccc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
OpenEye OEToolkits 2.0.6CN(C)C(=O)c1cccc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

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InChI

InChI 1.03InChI=1S/C21H26N6O2/c1-27(2)20(28)15-9-6-10-16(11-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-7-4-3-5-8-14/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3,(H2,22,23,24,25,26)

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InChIKey

InChI 1.03HZNQONMMEIJNNU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide

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PDB entries

Showing all 1 items

PDB-5m53:
Nek2 bound to arylaminopurine inhibitor 11

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