3BE

3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

Created:	2008-07-16
Last modified:	2011-06-04

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1 entries where 3BE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	12

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Chemical Component Summary
Name	3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
Systematic Name (OpenEye OEToolkits)	3-bromo-N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]benzamide
Formula	C₁₄ H₉ Br₃ N₂ O₃
Molecular Weight	492.945
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2cccc(Br)c2
SMILES	CACTVS	3.341	Oc1c(Br)cc(C=NNC(=O)c2cccc(Br)c2)c(O)c1Br
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Br)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
Canonical SMILES	CACTVS	3.341	Oc1c(Br)cc(/C=N/NC(=O)c2cccc(Br)c2)c(O)c1Br
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Br)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br
InChI	InChI	1.03	InChI=1S/C14H9Br3N2O3/c15-9-3-1-2-7(4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+
InChIKey	InChI	1.03	VOWXAXNVAGLOGM-NGYBGAFCSA-N

Drug Info: DrugBank

DrugBank ID	DB07044
Name	3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
Groups	experimental
Synonyms	3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ	MEQSHQNLQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITF...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682