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- ChemComp-CJN: ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CJN
NameName: ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine

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Chemical information

Composition
Formula: C17H27N5 / Number of atoms: 49 / Formula weight: 301.43 / Formal charge: 0
Others

6f3g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F3G
History
Create componentNov 28, 2017
Initial releaseMay 23, 2018
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 3.385CC(C)n1ccc2ncnc(N[CH]3CC[CH](CC3)N(C)C)c12
OpenEye OEToolkits 2.0.6CC(C)n1ccc2c1c(ncn2)NC3CCC(CC3)N(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)n1ccc2ncnc(N[C@@H]3CC[C@H](CC3)N(C)C)c12
OpenEye OEToolkits 2.0.6CC(C)n1ccc2c1c(ncn2)NC3CCC(CC3)N(C)C

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InChI

InChI 1.03InChI=1S/C17H27N5/c1-12(2)22-10-9-15-16(22)17(19-11-18-15)20-13-5-7-14(8-6-13)21(3)4/h9-14H,5-8H2,1-4H3,(H,18,19,20)/t13-,14-

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InChIKey

InChI 1.03ODGACFGAGYOOJS-HDJSIYSDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine

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PDB entries

Showing all 1 items

PDB-6f3g:
IRAK4 IN COMPLEX WITH inhibitor

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