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- ChemComp-66A: 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 66A
NameName: 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C27H29N5O / Number of atoms: 62 / Formula weight: 439.552 / Formal charge: 0
Others

5hzn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 66A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HZN
History
Create componentFeb 3, 2016
Initial releaseApr 6, 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

ACDLabs 12.01c2(cc(OCc1ccccc1)ccc2)c6c3c(N)ncnc3n(C5CC(CN4CCC4)C5)c6
CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)c3)c12)[CH]5C[CH](C5)CN6CCC6
OpenEye OEToolkits 2.0.4c1ccc(cc1)COc2cccc(c2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6
OpenEye OEToolkits 2.0.4c1ccc(cc1)COc2cccc(c2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6

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InChI

InChI 1.03InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)/t20-,22+

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InChIKey

InChI 1.03AECDBHGVIIRMOI-GRGXKFILSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.47-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-5hzn:
Structure of NVP-AEW541 in complex with IGF-1R kinase

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