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- ChemComp-2BE: 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]be... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2BE
NameName: 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

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Chemical information

Composition
Formula: C14H9Br2ClN2O3 / Number of atoms: 31 / Formula weight: 448.494 / Formal charge: 0
Others

3doy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2BE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DOY
History
Create componentJul 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(Cl)cc2
CACTVS 3.341Oc1c(Br)cc(C=NNC(=O)c2ccc(Cl)cc2)c(O)c1Br
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Cl

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SMILES CANONICAL

CACTVS 3.341Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Cl)cc2)c(O)c1Br
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Cl

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InChI

InChI 1.03InChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+

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InChIKey

InChI 1.03ZDMUFSJTENTNDA-NGYBGAFCSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
OpenEye OEToolkits 1.5.04-chloro-N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]benzamide

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PDB entries

Showing all 1 items

PDB-3doy:
Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3i

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