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- ChemComp-JGI: 4-(azetidine-1-carbonyl)-1-methyl-N-[3-(phenylcarbamoyl)phenyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: JGI
NameName: 4-(azetidine-1-carbonyl)-1-methyl-N-[3-(phenylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C22H21N5O3 / Number of atoms: 51 / Formula weight: 403.434 / Formal charge: 0
Others

5shj

Type: non-polymer / PDB classification: HETAIN / Three letter code: JGI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHJ
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 12.01O=C(c1cnn(C)c1C(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1)N1CCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C22H21N5O3/c1-26-19(18(14-23-26)22(30)27-11-6-12-27)21(29)25-17-10-5-7-15(13-17)20(28)24-16-8-3-2-4-9-16/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,24,28)(H,25,29)

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InChIKey

InChI 1.03ORIOARJXMHWHKG-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5shj:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(N1CCC1)(=O)c2c(n(C)nc2)C(Nc3cccc(c3)C(Nc4ccccc4)=O)=O, micromolar IC50=0.016507

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