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

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Basic information

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

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Chemical information

Composition
Formula: C18H12Br2N2O3 / Number of atoms: 37 / Formula weight: 464.107 / Formal charge: 0
Others

3dp0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2BC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DP0
History
Create componentJul 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)c3cc2ccccc2cc3
CACTVS 3.341Oc1c(Br)cc(C=NNC(=O)c2ccc3ccccc3c2)c(O)c1Br
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C(=O)NN=Cc3cc(c(c(c3O)Br)O)Br

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SMILES CANONICAL

CACTVS 3.341Oc1c(Br)cc(/C=N/NC(=O)c2ccc3ccccc3c2)c(O)c1Br
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C(=O)N/N=C/c3cc(c(c(c3O)Br)O)Br

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InChI

InChI 1.03InChI=1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+

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InChIKey

InChI 1.03LVLHTGJPIBVDTM-ZVBGSRNCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3dp0:
Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3m

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