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- ChemComp-NLV: 4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: NLV
NameName: 4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid

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Chemical information

Composition
Formula: C11H9ClN2O5S2 / Number of atoms: 30 / Formula weight: 348.783 / Formal charge: 0
Others

6p0k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NLV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P0K
History
Create componentMay 20, 2019
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01N(c1nc(Cl)ccc1)S(c2ccc(cc2)S(=O)(=O)O)(=O)=O
CACTVS 3.385O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)n2
OpenEye OEToolkits 2.0.7c1cc(nc(c1)Cl)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)n2
OpenEye OEToolkits 2.0.7c1cc(nc(c1)Cl)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C11H9ClN2O5S2/c12-10-2-1-3-11(13-10)14-20(15,16)8-4-6-9(7-5-8)21(17,18)19/h1-7H,(H,13,14)(H,17,18,19)

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InChIKey

InChI 1.03AOXDXPJHIZMZOS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
OpenEye OEToolkits 2.0.74-[(6-chloranylpyridin-2-yl)sulfamoyl]benzenesulfonic acid

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PDB entries

Showing all 1 items

PDB-6p0k:
Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds.

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