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- ChemComp-2D3: METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 2D3
NameName: methyl 3-isoxazol-5-yl-5-methyl-1H-pyrazole-4-carboxylate

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Chemical information

Composition
Formula: C9H9N3O3 / Number of atoms: 24 / Formula weight: 207.186 / Formal charge: 0
Others

2ye8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2D3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YE8
History
Create componentMar 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / CompTox / PubChem / 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(OC)c2c(nnc2c1oncc1)C
CACTVS 3.370COC(=O)c1c(C)[nH]nc1c2oncc2
OpenEye OEToolkits 1.7.0Cc1c(c(n[nH]1)c2ccno2)C(=O)OC

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SMILES CANONICAL

CACTVS 3.370COC(=O)c1c(C)[nH]nc1c2oncc2
OpenEye OEToolkits 1.7.0Cc1c(c(n[nH]1)c2ccno2)C(=O)OC

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InChI

InChI 1.03InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)

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InChIKey

InChI 1.03ATKIWUMRVKGZOO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-isoxazol-5-yl-5-methyl-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 1.7.0methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate

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PDB entries

Showing all 1 items

PDB-2ye8:
HSP90 inhibitors and drugs from fragment and virtual screening

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