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- ChemComp-IK6: 3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: IK6
NameName: 3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-carboxamide

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Chemical information

Composition
Formula: C21H24N7O2 / Number of atoms: 54 / Formula weight: 406.461 / Formal charge: 0
Others

5sfc

Type: non-polymer / PDB classification: HETAIN / Three letter code: IK6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFC
History
Create componentJan 26, 2022
Initial releaseOct 12, 2022
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 3.385CN1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[CH](Nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7CN1C(=C(CN1)C(=O)NC2=CC=[N]3CC(NC3=N2)c4ccccc4)C(=O)N5CCC5

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SMILES CANONICAL

CACTVS 3.385CN1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[C@H](Nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7CN1C(=C(CN1)C(=O)NC2=CC=[N]3CC(NC3=N2)c4ccccc4)C(=O)N5CCC5

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InChI

InChI 1.03InChI=1S/C21H24N7O2/c1-26-18(20(30)27-9-5-10-27)15(12-22-26)19(29)24-17-8-11-28-13-16(23-21(28)25-17)14-6-3-2-4-7-14/h2-4,6-8,11,16,22H,5,9-10,12-13H2,1H3,(H2,23,24,25,29)/t16-/m0/s1

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InChIKey

InChI 1.03FJGQIDWDQVPFBV-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-5sfc:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(Nc3nc2nc(cn2cc3)c4ccccc4)=O)C(N5CCC5)=O, micromolar IC50=2.191865

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