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- ChemComp-UWM: trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: UWM
NameName: trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile

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Chemical information

Composition
Formula: C20H17N9 / Number of atoms: 46 / Formula weight: 383.409 / Formal charge: 0
Others

6x8g

Type: non-polymer / PDB classification: HETAIN / Three letter code: UWM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X8G
History
Create componentJun 2, 2020
Initial releaseNov 25, 2020
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

ACDLabs 12.01n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C
CACTVS 3.385Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C]5(CC#N)C[CH](C5)C#N
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C@@]5(CC#N)C[C@@H](C5)C#N
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N

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InChI

InChI 1.03InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-

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InChIKey

InChI 1.03XPLZTJWZDBFWDE-OYOVHJISSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
OpenEye OEToolkits 2.0.73-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-6x8g:
Crystal structure of TYK2 with Compound 22

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