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- ChemComp-KII: 1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: KII
NameName: 1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C19H17N7O / Number of atoms: 44 / Formula weight: 359.385 / Formal charge: 0
Others

5skr

Type: non-polymer / PDB classification: HETAIN / Three letter code: KII / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKR
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 12.01Cn1nc(cc1NC(=O)c1nn(C)cc1c1ccncc1)c1ncccc1
CACTVS 3.385Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4ccccn4
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3ccccn3)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4ccccn4
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3ccccn3)c4ccncc4

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InChI

InChI 1.03InChI=1S/C19H17N7O/c1-25-12-14(13-6-9-20-10-7-13)18(24-25)19(27)22-17-11-16(23-26(17)2)15-5-3-4-8-21-15/h3-12H,1-2H3,(H,22,27)

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InChIKey

InChI 1.03IRYCZIMTDZEPJM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.71-methyl-~{N}-(2-methyl-5-pyridin-2-yl-pyrazol-3-yl)-4-pyridin-4-yl-pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5skr:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(cc(n1C)NC(c2nn(cc2c3ccncc3)C)=O)c4ncccc4, micromolar IC50=0.124219

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