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- ChemComp-A5E: 3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one -

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Basic information

EntryDatabase: PDB chemical components / ID: A5E
NameName: 3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one

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Chemical information

Composition
Formula: C8H8N2OS / Number of atoms: 20 / Formula weight: 180.227 / Formal charge: 0
Others

5orn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ORN
History
Create componentAug 16, 2017
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / ChEBI / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C1CCC(=NN1)c2sccc2
OpenEye OEToolkits 2.0.6c1cc(sc1)C2=NNC(=O)CC2

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SMILES CANONICAL

CACTVS 3.385O=C1CCC(=NN1)c2sccc2
OpenEye OEToolkits 2.0.6c1cc(sc1)C2=NNC(=O)CC2

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InChI

InChI 1.03InChI=1S/C8H8N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)

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InChIKey

InChI 1.03SLIODHPLYGIMCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one

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PDB entries

Showing all 1 items

PDB-5orn:
Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment

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