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- ChemComp-K18: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: K18
NameName: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea

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Chemical information

Composition
Formula: C17H20N6O / Number of atoms: 44 / Formula weight: 324.38 / Formal charge: 0
Others

5sjd

Type: non-polymer / PDB classification: HETAIN / Three letter code: K18 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJD
History
Create componentFeb 2, 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 12.01Cc1cc(C)nn1CCNC(=O)Nc1ccnn1c1ccccc1
CACTVS 3.385Cc1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)CCNC(=O)Nc2ccnn2c3ccccc3)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)CCNC(=O)Nc2ccnn2c3ccccc3)C

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InChI

InChI 1.03InChI=1S/C17H20N6O/c1-13-12-14(2)22(21-13)11-10-18-17(24)20-16-8-9-19-23(16)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,20,24)

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InChIKey

InChI 1.03RCKSDRHRTDJTNW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea
OpenEye OEToolkits 2.0.71-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(2-phenylpyrazol-3-yl)urea

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PDB entries

Showing all 1 items

PDB-5sjd:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(=O)NCCn3c(cc(n3)C)C, micromolar IC50=>8.112831

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