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- ChemComp-7TI: 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 7TI
NameName: 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide
Synonyms: clorsulon

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Chemical information

Composition
Formula: C8H8Cl3N3O4S2 / Number of atoms: 28 / Formula weight: 380.656 / Formal charge: 0
Others

7plf

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7TI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PLF
History
Create componentAug 31, 2021
Initial releaseSep 7, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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 3.385Nc1cc(C(Cl)=C(Cl)Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Nc1cc(C(Cl)=C(Cl)Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)

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InChIKey

InChI 1.03QOVTVIYTBRHADL-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7plf:
Human Carbonic Anhydrase I in complex with clorsulon

PDB-7pri:
Carbonic Anhydrase from Schistosoma Mansoni in complex with clorsulon

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