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- ChemComp-DEE: 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: DEE
NameName: 3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester

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Chemical information

Composition
Formula: C8H12N2O2 / Number of atoms: 24 / Formula weight: 168.193 / Formal charge: 0
Others

1y2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DEE / Model coordinates PDB-ID: 1Y2B
History
Create componentNov 23, 2004
Modify descriptorJun 4, 2011
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 10.04O=C(OCC)c1c(nnc1C)C
CACTVS 3.341CCOC(=O)c1c(C)[nH]nc1C
OpenEye OEToolkits 1.5.0CCOC(=O)c1c([nH]nc1C)C

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)c1c(C)[nH]nc1C
OpenEye OEToolkits 1.5.0CCOC(=O)c1c([nH]nc1C)C

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InChI

InChI 1.03InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)

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InChIKey

InChI 1.03BCKARVLFIJPHQU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 1.5.0ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

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PDB entries

Showing all 3 items

PDB-1y2b:
Catalytic Domain Of Human Phosphodiesterase 4D In Complex With 3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester

PDB-7h9b:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1201619441 (CHIKV_MacB-x1417)

PDB-7hjs:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000109930

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