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- ChemComp-IIX: 4-(azetidine-1-carbonyl)-1-methyl-N-[5-(pyridin-2-yl)-1H-pyrazol-... -

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Basic information

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

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Chemical information

Composition
Formula: C17H17N7O2 / Number of atoms: 43 / Formula weight: 351.363 / Formal charge: 0
Others

5sf0

Type: non-polymer / PDB classification: HETAIN / Three letter code: IIX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SF0
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

ACDLabs 12.01O=C(Nc1cc([NH]n1)c1ccccn1)c1c(cnn1C)C(=O)N1CCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc([nH]n3)c4ccccn4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc([nH]n3)c4ccccn4

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc([nH]n3)c4ccccn4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc([nH]n3)c4ccccn4

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InChI

InChI 1.03InChI=1S/C17H17N7O2/c1-23-15(11(10-19-23)17(26)24-7-4-8-24)16(25)20-14-9-13(21-22-14)12-5-2-3-6-18-12/h2-3,5-6,9-10H,4,7-8H2,1H3,(H2,20,21,22,25)

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InChIKey

InChI 1.03QDVCDECQBDYFIR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(azetidine-1-carbonyl)-1-methyl-N-[5-(pyridin-2-yl)-1H-pyrazol-3-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.74-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(5-pyridin-2-yl-1~{H}-pyrazol-3-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sf0:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(N1CCC1)(=O)c4c(C(Nc2cc(n[nH]2)c3ccccn3)=O)n(nc4)C, micromolar IC50=0.008299

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