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Summary Geometry Related PDB entries

4BB

Summary

Name:	4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
Formula:	C18 H18 Br2 N2 O3
Formal charge:	0
Formula weight:	470.155 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
OpenEye OEToolkits	1.5.0	4-tert-butyl-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(cc2)C(C)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)c1ccc(cc1)C(=O)N\N=C\c2cc(Br)c(O)c(Br)c2O
SMILES	CACTVS	3.341	CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2cc(Br)c(O)c(Br)c2O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)c1ccc(cc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
InChI	InChI	1.03	InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
InChIKey	InChI	1.03	FVJUELRQTOWYRY-ZVBGSRNCSA-N

219140

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