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- ChemComp-IWY: ethyl 1-methyl-5-(propylcarbamoyl)-1H-pyrazole-4-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: IWY
NameName: ethyl 1-methyl-5-(propylcarbamoyl)-1H-pyrazole-4-carboxylate

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Chemical information

Composition
Formula: C11H17N3O3 / Number of atoms: 34 / Formula weight: 239.271 / Formal charge: 0
Others

5sgf

Type: non-polymer / PDB classification: HETAIN / Three letter code: IWY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGF
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 12.01Cn1ncc(C(=O)OCC)c1C(=O)NCCC
CACTVS 3.385CCCNC(=O)c1n(C)ncc1C(=O)OCC
OpenEye OEToolkits 2.0.7CCCNC(=O)c1c(cnn1C)C(=O)OCC

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SMILES CANONICAL

CACTVS 3.385CCCNC(=O)c1n(C)ncc1C(=O)OCC
OpenEye OEToolkits 2.0.7CCCNC(=O)c1c(cnn1C)C(=O)OCC

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InChI

InChI 1.03InChI=1S/C11H17N3O3/c1-4-6-12-10(15)9-8(7-13-14(9)3)11(16)17-5-2/h7H,4-6H2,1-3H3,(H,12,15)

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InChIKey

InChI 1.03NSQGAEZJPCGGAC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 1-methyl-5-(propylcarbamoyl)-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 2.0.7ethyl 1-methyl-5-(propylcarbamoyl)pyrazole-4-carboxylate

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PDB entries

Showing all 1 items

PDB-5sgf:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C(OCC)=O)cnn1C)C(NCCC)=O, micromolar IC50=6.982255

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