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- ChemComp-ON6: (2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: ON6
NameName: (2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one

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Chemical information

Composition
Formula: C22H15Cl2N2O6S2 / Number of atoms: 48 / Formula weight: 538.4 / Formal charge: 0
Others

7l1x

Type: non-polymer / PDB classification: HETAIN / Three letter code: ON6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L1X
History
Create componentDec 16, 2020
Initial releaseAug 11, 2021
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 3.385Oc1ccc(C=C2Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4Cl)cc1[N](O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)CS(=O)(=O)c2ccc3c(c2)NC(=O)C(=Cc4ccc(c(c4)[N](=O)O)O)S3)Cl

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(\C=C2/Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4Cl)cc1[N](O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)CS(=O)(=O)c2ccc3c(c2)NC(=O)/C(=C/c4ccc(c(c4)[N](=O)O)O)/S3)Cl

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InChI

InChI 1.03InChI=1S/C22H15Cl2N2O6S2/c23-15-2-1-3-16(24)14(15)11-34(31,32)13-5-7-20-17(10-13)25-22(28)21(33-20)9-12-4-6-19(27)18(8-12)26(29)30/h1-10,27H,11H2,(H,25,28)(H,29,30)/b21-9-

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InChIKey

InChI 1.03VUSCGLBHGBXFCC-NKVSQWTQSA-N

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PDB entries

Showing all 1 items

PDB-7l1x:
Structure of human CK2 alpha kinase (catalytic subunit) with the inhibitor 108600.

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