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- ChemComp-5VJ: 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide -

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Basic information

EntryDatabase: PDB chemical components / ID: 5VJ
NameName: 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide

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Chemical information

Composition
Formula: C12H9NO2S / Number of atoms: 25 / Formula weight: 231.27 / Formal charge: 0
Others

5f6d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5VJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F6D
History
Create componentDec 9, 2015
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / Brenda / PubChem / 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

CACTVS 3.385O=[S]1(=O)Nc2ccccc2c3ccccc13
OpenEye OEToolkits 2.0.4c1ccc2c(c1)-c3ccccc3S(=O)(=O)N2

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SMILES CANONICAL

CACTVS 3.385O=[S]1(=O)Nc2ccccc2c3ccccc13
OpenEye OEToolkits 2.0.4c1ccc2c(c1)-c3ccccc3S(=O)(=O)N2

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InChI

InChI 1.03InChI=1S/C12H9NO2S/c14-16(15)12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-16/h1-8,13H

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InChIKey

InChI 1.03HXNJMXAYTVQMJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide

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PDB entries

Showing all 1 items

PDB-5f6d:
Crystal structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 6

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