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- ChemComp-EVD: 1-benzofuran-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: EVD
NameName: 1-benzofuran-2-sulfonamide

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Chemical information

Composition
Formula: C8H7NO3S / Number of atoms: 20 / Formula weight: 197.211 / Formal charge: 0
Others

3s71

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EVD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S71
History
Create componentJun 3, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / 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

ACDLabs 12.01O=S(=O)(c2oc1ccccc1c2)N
CACTVS 3.370N[S](=O)(=O)c1oc2ccccc2c1
OpenEye OEToolkits 1.7.2c1ccc2c(c1)cc(o2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1oc2ccccc2c1
OpenEye OEToolkits 1.7.2c1ccc2c(c1)cc(o2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C8H7NO3S/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,9,10,11)

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InChIKey

InChI 1.03PBECZJTWMSIKFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-benzofuran-2-sulfonamide
OpenEye OEToolkits 1.7.21-benzofuran-2-sulfonamide

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PDB entries

Showing all 2 items

PDB-3s71:
The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase

PDB-7h90:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1378432729 (CHIKV_MacB-x1337)

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