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- ChemComp-62P: 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 62P
NameName: 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one

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Chemical information

Composition
Formula: C13H9ClN2O4S / Number of atoms: 30 / Formula weight: 324.74 / Formal charge: 0
Others

1z89

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 62P / Model coordinates PDB-ID: 1Z89
History
Create componentApr 4, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C1C=CC(=NN1)S(=O)(=O)c3oc2ccc(Cl)cc2c3C
CACTVS 3.341Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C=C3
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2oc1S(=O)(=O)C3=NNC(=O)C=C3)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C=C3
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2oc1S(=O)(=O)C3=NNC(=O)C=C3)Cl

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InChI

InChI 1.03InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)

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InChIKey

InChI 1.03FXFPQPNUMWQRAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one
OpenEye OEToolkits 1.5.06-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]-2H-pyridazin-3-one

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PDB entries

Showing all 2 items

PDB-1z89:
Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor

PDB-1z8a:
Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor

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