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Summary Geometry Related PDB entries

K1B

Summary

Name:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C12 H6 Br N5 O4 S
Formal charge:	0
Formula weight:	396.176 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+
InChIKey	InChI	1.03	PPZONJBKAANLPU-XVNBXDOJSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(\C=C(/C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1/C=C(\C#N)/C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C=C(C#N)C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O

224931

数据于2024-09-11公开中

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