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- ChemComp-9V5: 4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene -

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Basic information

EntryDatabase: PDB chemical components / ID: 9V5
NameName: 4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene / Synonyms: BIS-TRIS BUFFER

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Chemical information

Composition
Formula: C12H8ClNO4S / Number of atoms: 27 / Formula weight: 297.714 / Formal charge: 0
Others

5ogc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9V5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OGC
History
Create componentJul 15, 2017
Initial releaseOct 25, 2017
Modify synonymsJun 5, 2020
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 3.385[O-][N+](=O)c1cc(Cl)ccc1[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2[N+](=O)[O-])Cl

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1cc(Cl)ccc1[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2[N+](=O)[O-])Cl

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InChI

InChI 1.03InChI=1S/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H

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InChIKey

InChI 1.03VZDUQPHKUBZMLW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5ogc:
Molecular basis of human kinesin-8 function and inhibition

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