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Summary Geometry Related PDB entries

4BE

Summary

Name:	4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
Formula:	C14 H9 Br3 N2 O3
Formal charge:	0
Formula weight:	492.945 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
OpenEye OEToolkits	1.5.0	4-bromo-N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(Br)cc2
SMILES_CANONICAL	CACTVS	3.341	Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Br)cc2)c(O)c1Br
SMILES	CACTVS	3.341	Oc1c(Br)cc(C=NNC(=O)c2ccc(Br)cc2)c(O)c1Br
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Br
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Br
InChI	InChI	1.03	InChI=1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)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	HKNUDJDAVYPTGD-NGYBGAFCSA-N

224931

数据于2024-09-11公开中

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