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- ChemComp-BDE: N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: BDE
NameName: N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylene]nicotinohydrazide

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Chemical information

Composition
Formula: C13H9Br2N3O3 / Number of atoms: 30 / Formula weight: 415.037 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BDE
History
Create componentApr 10, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / 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=C(N\N=C\c1cc(Br)c(O)c(Br)c1O)c2cccnc2
CACTVS 3.341Oc1c(Br)cc(C=NNC(=O)c2cccnc2)c(O)c1Br
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br

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SMILES CANONICAL

CACTVS 3.341Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)c(O)c1Br
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br

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InChI

InChI 1.03InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+

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InChIKey

InChI 1.03PYVJEAZDEZTGIS-UBKPWBPPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
OpenEye OEToolkits 1.5.0N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]pyridine-3-carboxamide

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PDB entries

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PDB-2glp:
Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) from Helicobacter pylori complexed with compound 1

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