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- ChemComp-J9C: 6-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: J9C
NameName: 6-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C21H19N7O / Number of atoms: 48 / Formula weight: 385.422 / Formal charge: 0
Others

5sh8

Type: non-polymer / PDB classification: HETAIN / Three letter code: J9C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SH8
History
Create componentFeb 1, 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 12.01Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc1cc(C)nn1c1ccccc1
CACTVS 3.385Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc3cc(C)nn3c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C(=O)Nc2cc(nn2c3ccccc3)C)Nc4cncnc4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc3cc(C)nn3c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C(=O)Nc2cc(nn2c3ccccc3)C)Nc4cncnc4

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InChI

InChI 1.03InChI=1S/C21H19N7O/c1-14-8-9-18(25-16-11-22-13-23-12-16)20(24-14)21(29)26-19-10-15(2)27-28(19)17-6-4-3-5-7-17/h3-13,25H,1-2H3,(H,26,29)

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InChIKey

InChI 1.03DDESJCGZXKIHDE-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sh8:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(cc(n1c2ccccc2)NC(c3c(ccc(n3)C)Nc4cncnc4)=O)C, micromolar IC50=0.007593

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