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- ChemComp-75X: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 75X
NameName: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol

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Chemical information

Composition
Formula: C19H23N5O2 / Number of atoms: 49 / Formula weight: 353.418 / Formal charge: 0
Others

4cfv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 75X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CFV
History
Create componentDec 17, 2013
Initial releaseDec 10, 2014
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 12.01n2c(OCC1CCCCC1)c4c(nc2N)nc(c3cccc(O)c3C)n4
CACTVS 3.385Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2
OpenEye OEToolkits 1.7.6Cc1c(cccc1O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N

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SMILES CANONICAL

CACTVS 3.385Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2
OpenEye OEToolkits 1.7.6Cc1c(cccc1O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N

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InChI

InChI 1.03InChI=1S/C19H23N5O2/c1-11-13(8-5-9-14(11)25)16-21-15-17(22-16)23-19(20)24-18(15)26-10-12-6-3-2-4-7-12/h5,8-9,12,25H,2-4,6-7,10H2,1H3,(H3,20,21,22,23,24)

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InChIKey

InChI 1.03GTQOUNMUULYWFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol
OpenEye OEToolkits 1.7.63-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-phenol

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PDB entries

Showing all 1 items

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

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