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- ChemComp-VWI: 4-nitrobenzenesulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: VWI
NameName: 4-nitrobenzenesulfonic acid

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Chemical information

Composition
Formula: C6H5NO5S / Number of atoms: 18 / Formula weight: 203.173 / Formal charge: 0
Others

8oqv

Type: non-polymer / PDB classification: HETAIN / Three letter code: VWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OQV
History
Create componentApr 12, 2023
Initial releaseJan 24, 2024
External linksUniChem / ChemSpider / 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[S](=O)(=O)c1ccc(cc1)[N](=O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1N(=O)=O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385O[S](=O)(=O)c1ccc(cc1)[N](=O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1N(=O)=O)S(=O)(=O)O

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InChI

InChI 1.06InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)

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InChIKey

InChI 1.06SPXOTSHWBDUUMT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8oqv:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-109

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