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- ChemComp-CBC: N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULF... -

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Basic information

EntryDatabase: PDB chemical components / ID: CBC
NameName: N'-(5-chlorobenzofuran-2-carbonyl)-2-(trifluoromethyl)benzenesulfonohydrazide

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Chemical information

Composition
Formula: C16H10ClF3N2O4S / Number of atoms: 37 / Formula weight: 418.775 / Formal charge: 0
Others

2abj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CBC / Model coordinates PDB-ID: 2ABJ
History
Create componentAug 9, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / DrugBank / PubChem / PubChem_TPharma / 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 10.04FC(F)(F)c1ccccc1S(=O)(=O)NNC(=O)c3oc2ccc(Cl)cc2c3
CACTVS 3.341FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl

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InChI

InChI 1.03InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)

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InChIKey

InChI 1.03ZLQBZYKAQQWOTK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-N'-{[2-(trifluoromethyl)phenyl]sulfonyl}-1-benzofuran-2-carbohydrazide
OpenEye OEToolkits 1.5.05-chloro-N'-[2-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carbohydrazide

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PDB entries

Showing all 1 items

PDB-2abj:
Crystal structure of human branched chain amino acid transaminase in a complex with an inhibitor, C16H10N2O4F3SCl, and pyridoxal 5' phosphate.

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