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- ChemComp-6QY: ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QY
NameName: ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

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Chemical information

Composition
Formula: C19H29N5O / Number of atoms: 54 / Formula weight: 343.466 / Formal charge: 0
Others

5k72

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K72
History
Create componentMay 26, 2016
Other modificationJun 2, 2016
Initial releaseDec 6, 2017
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 3.385CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23
OpenEye OEToolkits 2.0.5CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCOCC4

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SMILES CANONICAL

CACTVS 3.385CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23
OpenEye OEToolkits 2.0.5CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCOCC4

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InChI

InChI 1.03InChI=1S/C19H29N5O/c1-24(2)15-5-3-14(4-6-15)23-19-17-16(13-7-9-25-10-8-13)11-20-18(17)21-12-22-19/h11-15H,3-10H2,1-2H3,(H2,20,21,22,23)/t14-,15-

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InChIKey

InChI 1.03JPINYIWLTLYJCV-SHTZXODSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

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PDB entries

Showing all 1 items

PDB-5k72:
IRAK4 in complex with Compound 21

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