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- ChemComp-IKD: 2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: IKD
NameName: 2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile

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Chemical information

Composition
Formula: C19H21N7 / Number of atoms: 47 / Formula weight: 347.417 / Formal charge: 0
Others

8q1z

Type: non-polymer / PDB classification: HETAIN / Three letter code: IKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q1Z
History
Create componentAug 1, 2023
Initial releaseAug 16, 2023
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 3.385CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)cc3)n2
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc([nH]n1)Nc2ccnc(n2)Nc3ccc(cc3)CC#N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)cc3)n2
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc([nH]n1)Nc2ccnc(n2)Nc3ccc(cc3)CC#N

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InChI

InChI 1.06InChI=1S/C19H21N7/c1-19(2,3)15-12-17(26-25-15)23-16-9-11-21-18(24-16)22-14-6-4-13(5-7-14)8-10-20/h4-7,9,11-12H,8H2,1-3H3,(H3,21,22,23,24,25,26)

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InChIKey

InChI 1.06HXSSLURGSSMMAH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8q1z:
Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-296

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