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- ChemComp-6R0: (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6R0
NameName: (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

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Chemical information

Composition
Formula: C25H36N6O2 / Number of atoms: 69 / Formula weight: 452.592 / Formal charge: 0
Others

5k7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6R0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K7G
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 3.385CN1[CH]2CCN(C[CH]2CC1=O)[CH]3CC[CH](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
OpenEye OEToolkits 2.0.5CN1C2CCN(CC2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H]2CCN(C[C@@H]2CC1=O)[C@@H]3CC[C@H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
OpenEye OEToolkits 2.0.5CN1[C@@H]2CCN(C[C@@H]2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6

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InChI

InChI 1.03InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18-,19-,21+/m0/s1

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InChIKey

InChI 1.03MLNKSPKBBXWPSG-VNYTWHDVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

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PDB entries

Showing all 1 items

PDB-5k7g:
IRAK4 in complex with AZ3862

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