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Summary Geometry Related PDB entries

3M2

Summary

Name:	(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one
Formula:	C11 H9 Br2 N3 O2
Formal charge:	0
Formula weight:	375.016 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits	1.7.0	(5Z)-2-azanyl-5-[(3,5-dibromo-4-hydroxy-phenyl)methylidene]-1-methyl-imidazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C\2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C
SMILES_CANONICAL	CACTVS	3.370	CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)N
SMILES	CACTVS	3.370	CN1C(=NC(=O)C1=Cc2cc(Br)c(O)c(Br)c2)N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1/C(=C\c2cc(c(c(c2)Br)O)Br)/C(=O)N=C1N
SMILES	OpenEye OEToolkits	1.7.0	CN1C(=Cc2cc(c(c(c2)Br)O)Br)C(=O)N=C1N
InChI	InChI	1.03	InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-
InChIKey	InChI	1.03	XBSUMZSVMPLGBU-YWEYNIOJSA-N

227111

数据于2024-11-06公开中

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