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- ChemComp-N45: 6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane... -

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Basic information

EntryDatabase: PDB chemical components / ID: N45
NameName: 6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione

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Chemical information

Composition
Formula: C17H20N6O2 / Number of atoms: 45 / Formula weight: 340.38 / Formal charge: 0
Others

6ck6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N45 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CK6
History
Create componentMar 2, 2018
Modify formulaApr 25, 2018
Initial releaseMay 9, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / SureChEMBL / ZINC / 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 12.01O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N
CACTVS 3.385CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
OpenEye OEToolkits 2.0.6CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3

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SMILES CANONICAL

CACTVS 3.385CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
OpenEye OEToolkits 2.0.6CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3

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InChI

InChI 1.03InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)

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InChIKey

InChI 1.03HKTBYUWLRDZAJK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
OpenEye OEToolkits 2.0.66-[(6-azanylpyrimidin-4-yl)amino]-8-methyl-spiro[2~{H}-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

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PDB entries

Showing all 1 items

PDB-6ck6:
Crystal Structure of Mnk2-D228G in complex with Inhibitor

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