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- ChemComp-4QE: 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QE
NameName: 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine

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Chemical information

Composition
Formula: C19H23N5O / Number of atoms: 48 / Formula weight: 337.419 / Formal charge: 0
Others

4cfm

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4QE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4cfm
History
Create componentNov 19, 2013
Modify descriptorSep 5, 2014
Initial releaseDec 10, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n3c2c(nc(c1ccccc1C)n2)c(nc3N)OCC4CCCCC4
CACTVS 3.385Cc1ccccc1c2[nH]c3nc(N)nc(OCC4CCCCC4)c3n2
OpenEye OEToolkits 1.9.2Cc1ccccc1c2[nH]c3c(n2)c(nc(n3)N)OCC4CCCCC4

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1c2[nH]c3nc(N)nc(OCC4CCCCC4)c3n2
OpenEye OEToolkits 1.9.2Cc1ccccc1c2[nH]c3c(n2)c(nc(n3)N)OCC4CCCCC4

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InChI

InChI 1.03InChI=1S/C19H23N5O/c1-12-7-5-6-10-14(12)16-21-15-17(22-16)23-19(20)24-18(15)25-11-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H3,20,21,22,23,24)

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InChIKey

InChI 1.03DJXADPDNJXCWOH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine
OpenEye OEToolkits 1.9.26-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine

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PDB entries

Showing all 1 items

PDB-4cfm:
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.

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