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- ChemComp-J3H: 1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: J3H
NameName: 1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

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Chemical information

Composition
Formula: C13H18N6O / Number of atoms: 38 / Formula weight: 274.322 / Formal charge: 0
Others

6qho

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J3H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QHO
History
Create componentJan 17, 2019
Initial releaseMay 22, 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)n2ncc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCC(=O)N1CCCC(C1)n2c3c(cn2)c(ncn3)N

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2ncc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC[C@H](C1)n2c3c(cn2)c(ncn3)N

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InChI

InChI 1.03InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1

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InChIKey

InChI 1.03VODQVZMDWITJDU-SECBINFHSA-N

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PDB entries

Showing all 1 items

PDB-6qho:
Dual specificity mitogen-activated protein kinase kinase 7 in complex with pyrazolopyrimidine 1a

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