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- ChemComp-1Q3: (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Q3
NameName: (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile

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Chemical information

Composition
Formula: C16H15N7O / Number of atoms: 39 / Formula weight: 321.337 / Formal charge: 0
Others

4k6z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Q3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K6Z
History
Create componentApr 24, 2013
Initial releaseOct 2, 2013
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 12.01N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3
CACTVS 3.370O=C1N=CCc2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4
OpenEye OEToolkits 1.7.6c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=NC3=O

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SMILES CANONICAL

CACTVS 3.370O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4
OpenEye OEToolkits 1.7.6c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC[C@H]4C#N)CC=NC3=O

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InChI

InChI 1.03InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1

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InChIKey

InChI 1.03GGNYHYINELGWQU-CABZTGNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
OpenEye OEToolkits 1.7.6(1R,2S)-2-[[8-oxidanylidene-2-(1H-pyrazol-4-yl)-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-4k6z:
The Jak1 kinase domain in complex with compound 37

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