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- ChemComp-971: 1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 971
NameName: 1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
Synonyms: Cpd1

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Chemical information

Composition
Formula: C20H24N8O / Number of atoms: 53 / Formula weight: 392.458 / Formal charge: 0
Others

5v80

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 971 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V80
History
Create componentApr 4, 2017
Initial releaseApr 18, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C5(CN(c1ncc2c(c1)c(nn2)c3cccc(n3)N4CCNCC4)CCN5C)=O
CACTVS 3.385CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2
OpenEye OEToolkits 2.0.6CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4)N5CCNCC5

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2
OpenEye OEToolkits 2.0.6CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4)N5CCNCC5

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InChI

InChI 1.03InChI=1S/C20H24N8O/c1-26-9-10-28(13-19(26)29)18-11-14-16(12-22-18)24-25-20(14)15-3-2-4-17(23-15)27-7-5-21-6-8-27/h2-4,11-12,21H,5-10,13H2,1H3,(H,24,25)

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InChIKey

InChI 1.03WPAGZAPRFWIYJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
OpenEye OEToolkits 2.0.61-methyl-4-[3-(6-piperazin-1-ylpyridin-2-yl)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]piperazin-2-one

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PDB entries

Showing all 1 items

PDB-5v80:
PIM1 kinase in complex with Cpd1 (1-methyl-4-(3-(6-(piperazin-1-yl)pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one)

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