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- ChemComp-RO5: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: RO5
NameName: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide

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Chemical information

Composition
Formula: C12H12BrN3O3S2 / Number of atoms: 33 / Formula weight: 390.276 / Formal charge: 0
Others

2wbd

Type: non-polymer / Three letter code: RO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WBD
History
Create componentFeb 26, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04Brc1sc(nc1)NC(=O)NS(=O)(=O)c2cccc(c2)CC
CACTVS 3.352CCc1cccc(c1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
OpenEye OEToolkits 1.6.1CCc1cccc(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br

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SMILES CANONICAL

CACTVS 3.352CCc1cccc(c1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
OpenEye OEToolkits 1.6.1CCc1cccc(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br

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InChI

InChI 1.03InChI=1S/C12H12BrN3O3S2/c1-2-8-4-3-5-9(6-8)21(18,19)16-11(17)15-12-14-7-10(13)20-12/h3-7H,2H2,1H3,(H2,14,15,16,17)

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InChIKey

InChI 1.03CDARLLLKPJHKBU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide
OpenEye OEToolkits 1.6.11-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonyl-urea

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PDB entries

Showing all 1 items

PDB-2wbd:
FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR

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