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- ChemComp-VSF: 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: VSF
NameName: 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C23H22N4O2 / Number of atoms: 51 / Formula weight: 386.446 / Formal charge: 0
Others

3vs4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VSF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VS4
History
Create componentMay 28, 2012
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O(c1ccccc1)c5ccc(c2cn(c3ncnc(N)c23)C4CCOCC4)cc5
CACTVS 3.370Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCOCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCOCC5

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCOCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H22N4O2/c24-22-21-20(14-27(23(21)26-15-25-22)17-10-12-28-13-11-17)16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-9,14-15,17H,10-13H2,(H2,24,25,26)

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InChIKey

InChI 1.03BCWVVERKADMJGG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.67-(oxan-4-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-3vs4:
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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