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- ChemComp-60O: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 60O
NameName: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C26H33N5O2 / Number of atoms: 66 / Formula weight: 447.573 / Formal charge: 0
Others

5hhw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 60O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HHW
History
Create componentJan 12, 2016
Initial releaseApr 13, 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 3.385Nc1ncnc2n(cc(c3cccc(OC[CH]4CCCCO4)c3)c12)[CH]5C[CH](C5)CN6CCC6
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OCC2CCCCO2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OC[C@H]4CCCCO4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OC[C@H]2CCCCO2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6

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InChI

InChI 1.03InChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18-,20+,22-/m1/s1

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InChIKey

InChI 1.03UTHVKVUADCCITP-KAGYGMCKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.47-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-5hhw:
Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

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