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- ChemComp-K5F: N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5F
NameName: N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide

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Chemical information

Composition
Formula: C21H20N6O2 / Number of atoms: 49 / Formula weight: 388.423 / Formal charge: 0
Others

5sjt

Type: non-polymer / PDB classification: HETAIN / Three letter code: K5F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJT
History
Create componentFeb 3, 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

ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)C
CACTVS 3.385CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4

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InChI

InChI 1.03InChI=1S/C21H20N6O2/c1-25(2)21(29)16-12-22-26(3)19(16)20(28)23-15-9-10-27-13-17(24-18(27)11-15)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,28)

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InChIKey

InChI 1.03BVARGKCDJUUMRO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}4,~{N}4,2-trimethyl-~{N}3-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5sjt:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(Nc2cc1nc(cn1cc2)c3ccccc3)=O)n(nc4)C)C(N(C)C)=O, micromolar IC50=0.000153

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