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- ChemComp-7DE: 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7DE
NameName: 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester

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Chemical information

Composition
Formula: C14H15N3O4 / Number of atoms: 36 / Formula weight: 289.287 / Formal charge: 0
Others

1y2j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7DE / Model coordinates PDB-ID: 1Y2J
History
Create componentNov 30, 2004
Modify aromatic flagJun 4, 2011
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 10.04[O-][N+](=O)c1cccc(c1)n2nc(c(c2C)C(=O)OCC)C
CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C

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InChI

InChI 1.03InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

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InChIKey

InChI 1.03MSYGAHOHLUJIKV-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-1y2j:
Catalytic Domain Of Human Phosphodiesterase 4B In Complex With 3,5-dimethyl-1-(3-nitro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester

PDB-1y2k:
Catalytic Domain Of Human Phosphodiesterase 4D In Complex With 3,5-dimethyl-1-(3-nitro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester

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