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- ChemComp-16W: 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 16W
NameName: 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Commentinhibitor*YM

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Chemical information

Composition
Formula: C17H18ClN5O2 / Number of atoms: 43 / Formula weight: 359.81 / Formal charge: 0
Others

4hnf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 16W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HNF
History
Create componentOct 24, 2012
Initial releaseNov 9, 2012
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 12.01Clc4cccc(OCc1nn(c2ncnc(N)c12)C3CCOCC3)c4
CACTVS 3.370Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N

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InChI

InChI 1.03InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)

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InChIKey

InChI 1.03AUMDBEHGJRZSOO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.63-[(3-chloranylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 2 items

PDB-4hnf:
Crystal structure of ck1d in complex with pf4800567

PDB-4hni:
crystal structure of ck1e in complex with PF4800567

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