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- ChemComp-8MY: 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8MY
NameName: 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile

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Chemical information

Composition
Formula: C15H13N7O / Number of atoms: 36 / Formula weight: 307.31 / Formal charge: 0
Others

5ut6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8MY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UT6
History
Create componentFeb 20, 2017
Initial releaseJun 7, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c3(nc(Nc1ccc(C#N)cc1)nc(n2ccc(CO)n2)c3)N
CACTVS 3.385Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3
OpenEye OEToolkits 2.0.6c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N

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SMILES CANONICAL

CACTVS 3.385Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3
OpenEye OEToolkits 2.0.6c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N

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InChI

InChI 1.03InChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20)

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InChIKey

InChI 1.03NMBKNACBCUDEER-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
OpenEye OEToolkits 2.0.64-[[4-azanyl-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5ut6:
JAK2 JH2 in complex with a diaminopyrimidine

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