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- ChemComp-4NZ: 4-nitrobenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 4NZ
NameName: 4-nitrobenzenesulfonamide

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Chemical information

Composition
Formula: C6H6N2O4S / Number of atoms: 19 / Formula weight: 202.188 / Formal charge: 0
Others

3m8t
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4NZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M8T
History
Create componentApr 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / 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)(N)c1ccc([N+]([O-])=O)cc1
CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)

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InChIKey

InChI 1.03QWKKYJLAUWFPDB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-nitrobenzenesulfonamide
OpenEye OEToolkits 1.7.04-nitrobenzenesulfonamide

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PDB entries

Showing all 2 items

PDB-5wcm:
Crystal structure of the complex between class B3 beta-lactamase BJP-1 and 4-nitrobenzene-sulfonamide - new refinement

PDB-6rh4:
Human Carbonic Anhydrase II in complex with 4-Nitrobenzenesulfonamide.

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