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Summary Geometry Related PDB entries

2BE

Summary

Name:	4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
Formula:	C14 H9 Br2 Cl N2 O3
Formal charge:	0
Formula weight:	448.494 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
OpenEye OEToolkits	1.5.0	4-chloro-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(Cl)cc2
SMILES_CANONICAL	CACTVS	3.341	Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Cl)cc2)c(O)c1Br
SMILES	CACTVS	3.341	Oc1c(Br)cc(C=NNC(=O)c2ccc(Cl)cc2)c(O)c1Br
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Cl
InChI	InChI	1.03	InChI=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+
InChIKey	InChI	1.03	ZDMUFSJTENTNDA-NGYBGAFCSA-N

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건을2024-07-24부터공개중

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