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- ChemComp-STB: 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: STB
NameName: 4-sulfonamide-[4-(thiomethylaminobutane)]benzamide

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Chemical information

Composition
Formula: C12H19N3O3S2 / Number of atoms: 39 / Formula weight: 317.428 / Formal charge: 0
Others

1okn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: STB / Model coordinates PDB-ID: 1OKN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / 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

ACDLabs 10.04O=S(=O)(N)c1ccc(C(=O)NCCCCNCS)cc1
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)

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InChIKey

InChI 1.03XLYYIFIRODREFK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide
OpenEye OEToolkits 1.5.04-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide

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PDB entries

Showing all 1 items

PDB-1okn:
CARBONIC ANHYDRASE II COMPLEX WITH THE 1OKN INHIBITOR 4-SULFONAMIDE-[1-(4-N-(5-FLUORESCEIN THIOUREA)BUTANE)]

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