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- ChemComp-2C7: 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate -

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Basic information

EntryDatabase: PDB chemical components / ID: 2C7
NameName: 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate

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Chemical information

Composition
Formula: C16H21NO5S2 / Number of atoms: 45 / Formula weight: 371.472 / Formal charge: 0
Others

3dd8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2C7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DD8
History
Create componentJun 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=S(=O)(Oc1ccc2c(c1)S(=O)(=O)C(=C2)CC3CCCCCC3)N
CACTVS 3.341N[S](=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)[S](=O)(=O)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1OS(=O)(=O)N)S(=O)(=O)C(=C2)CC3CCCCCC3

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)[S](=O)(=O)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1OS(=O)(=O)N)S(=O)(=O)C(=C2)CC3CCCCCC3

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InChI

InChI 1.03InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)

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InChIKey

InChI 1.03BIASYWBGUYOWJR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate
OpenEye OEToolkits 1.5.0[2-(cycloheptylmethyl)-1,1-dioxo-1-benzothiophen-6-yl] sulfamate

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PDB entries

Showing all 1 items

PDB-3dd8:
Carbonic anhydrase inhibitors. Interaction of the antitumor sulfamate EMD-486019 with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies

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