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- ChemComp-RO8: N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chloroben... -

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Basic information

EntryDatabase: PDB chemical components / ID: RO8
NameName: N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
Synonyms: RO5062408

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Chemical information

Composition
Formula: C10H7BrClN3O3S2 / Number of atoms: 27 / Formula weight: 396.668 / Formal charge: 0
Others

2y5l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RO8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y5L
History
Create componentJan 17, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 12.01BrC=2S/C(=N\C(=O)NS(=O)(=O)c1cccc(Cl)c1)NC=2
CACTVS 3.352Clc1cccc(c1)[S](=O)(=O)NC(=O)N=C2NC=C(Br)S2
OpenEye OEToolkits 1.6.1c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)N=C2NC=C(S2)Br

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SMILES CANONICAL

CACTVS 3.352Clc1cccc(c1)[S](=O)(=O)NC(=O)N=C2NC=C(Br)S2
OpenEye OEToolkits 1.6.1c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)/N=C\2/NC=C(S2)Br

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InChI

InChI 1.03InChI=1S/C10H7BrClN3O3S2/c11-8-5-13-10(19-8)14-9(16)15-20(17,18)7-3-1-2-6(12)4-7/h1-5H,(H2,13,14,15,16)

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InChIKey

InChI 1.03VRHXEPNJEQXSSS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
OpenEye OEToolkits 1.6.1(1Z)-1-(5-bromo-3H-1,3-thiazol-2-ylidene)-3-(3-chlorophenyl)sulfonyl-urea

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PDB entries

Showing all 1 items

PDB-2y5l:
orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase

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