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- ChemComp-I7C: 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: I7C
NameName: 4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide

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Chemical information

Composition
Formula: C7H8F3N3O4S2 / Number of atoms: 27 / Formula weight: 319.281 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: I7C / Ideal coordinates details: Corina V3.40
History
Create componentMay 2, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 10.04O=S(=O)(c1cc(c(cc1N)C(F)(F)F)S(=O)(=O)N)N
CACTVS 3.341Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)

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InChIKey

InChI 1.03KRVABEGPNKGLOT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide
OpenEye OEToolkits 1.5.04-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide

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PDB entries

Showing all 1 items

PDB-2pow:
The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-trifluoromethyl-benzene-1,3-disulfonamide

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