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- ChemComp-6R1: ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6R1
NameName: ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C21H31N5O2 / Number of atoms: 59 / Formula weight: 385.503 / Formal charge: 0
Others

5k76

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6R1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K76
History
Create componentMay 26, 2016
Other modificationJun 2, 2016
Initial releaseDec 6, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385C1CC(CCO1)c2c[nH]c3ncnc(N[CH]4CC[CH](CC4)N5CCOCC5)c23
OpenEye OEToolkits 2.0.5c1c(c2c([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5

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SMILES CANONICAL

CACTVS 3.385C1CC(CCO1)c2c[nH]c3ncnc(N[C@@H]4CC[C@H](CC4)N5CCOCC5)c23
OpenEye OEToolkits 2.0.5c1c(c2c([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5

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InChI

InChI 1.03InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17-

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InChIKey

InChI 1.03DJVYXMINSBMUHH-QAQDUYKDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-5k76:
IRAK4 in complex with Compound 28

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