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- ChemComp-KE6: 6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: KE6
NameName: 6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C17H19N7O / Number of atoms: 44 / Formula weight: 337.379 / Formal charge: 0
Others

5skc

Type: non-polymer / PDB classification: HETAIN / Three letter code: KE6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKC
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 12.01CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc2cncnc2)n1
CACTVS 3.385CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3cncnc3

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SMILES CANONICAL

CACTVS 3.385CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3cncnc3

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InChI

InChI 1.03InChI=1S/C17H19N7O/c1-11(2)24-7-6-15(23-24)22-17(25)16-14(5-4-12(3)20-16)21-13-8-18-10-19-9-13/h4-11,21H,1-3H3,(H,22,23,25)

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InChIKey

InChI 1.03STOYVUDXBUTBHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.76-methyl-~{N}-(1-propan-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5skc:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(ccc(n1)C)Nc2cncnc2)C(Nc3nn(cc3)C(C)C)=O, micromolar IC50=0.204685

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