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- ChemComp-IG1: 4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: IG1
NameName: 4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C18H19N7O2 / Number of atoms: 46 / Formula weight: 365.389 / Formal charge: 0
Others

5sel

Type: non-polymer / PDB classification: HETAIN / Three letter code: IG1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEL
History
Create componentJan 25, 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)c1c(cnn1C)C(=O)N1CCC1)c1ncccc1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc(nn3C)c4ccccn4
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(cnn3C)C(=O)N4CCC4

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc(nn3C)c4ccccn4
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(cnn3C)C(=O)N4CCC4

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InChI

InChI 1.03InChI=1S/C18H19N7O2/c1-23-15(10-14(22-23)13-6-3-4-7-19-13)21-17(26)16-12(11-20-24(16)2)18(27)25-8-5-9-25/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,21,26)

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InChIKey

InChI 1.03NSPOMBFWRXNIDE-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sel:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c3(c(C(Nc1cc(nn1C)c2ncccc2)=O)n(nc3)C)C(=O)N4CCC4, micromolar IC50=0.00796

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