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- ChemComp-IW7: 2-(PENTYLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: IW7
NameName: 2-(pentylsulfamoyl)-4-sulfamoylbenzoic acid

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Chemical information

Composition
Formula: C12H18N2O6S2 / Number of atoms: 40 / Formula weight: 350.411 / Formal charge: 0
Others

5amg

Type: non-polymer / Three letter code: IW7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AMG
History
Create componentMar 10, 2015
Initial releaseApr 8, 2015
External linksUniChem / ChemSpider / PubChem / 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 3.385CCCCCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CCCCCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CCCCCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CCCCCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H18N2O6S2/c1-2-3-4-7-14-22(19,20)11-8-9(21(13,17)18)5-6-10(11)12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)(H2,13,17,18)

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InChIKey

InChI 1.03AEZMRAYAYORFQC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-(pentylsulfamoyl)-4-sulfamoyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-5amg:
Three dimensional structure of human carbonic anhydrase II in complex with 2-(Pentylsulfamoyl)-4-sulfamoylbenzoic acid

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