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- ChemComp-FZJ: 3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: FZJ
NameName: 3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione

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Chemical information

Composition
Formula: C13H13N5O2 / Number of atoms: 33 / Formula weight: 271.275 / Formal charge: 0
Others

6cki

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CKI
History
Create componentApr 30, 2018
Initial releaseMay 9, 2018
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 12.01c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C
CACTVS 3.385CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12
OpenEye OEToolkits 2.0.6CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12
OpenEye OEToolkits 2.0.6CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C

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InChI

InChI 1.03InChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16)

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InChIKey

InChI 1.03YUDKTFUCCPOVGR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
OpenEye OEToolkits 2.0.63,3-dimethyl-6-(pyrimidin-4-ylamino)-2~{H}-imidazo[1,5-a]pyridine-1,5-dione

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PDB entries

Showing all 1 items

PDB-6cki:
Co-crystal structure of MNK2 in Complex With Inhibitor

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