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- ChemComp-J3N: 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: J3N
NameName: 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

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Chemical information

Composition
Formula: C20H22N8O / Number of atoms: 51 / Formula weight: 390.442 / Formal charge: 0
Others

6qhr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J3N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QHR
History
Create componentJan 18, 2019
Initial releaseMay 22, 2019
Other modificationMay 29, 2019
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 3.385CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N

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InChI

InChI 1.03InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1

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InChIKey

InChI 1.03BSJLZNJGXVKCML-CQSZACIVSA-N

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PDB entries

Showing all 1 items

PDB-6qhr:
Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1m

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