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Summary Geometry Related PDB entries

Z5D

Summary

Name:	(2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
Formula:	C24 H18 N4 O4 S
Formal charge:	0
Formula weight:	458.489 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
OpenEye OEToolkits	2.0.7	(2~{E})-3-(2-nitrophenyl)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccccc1C/C(=N\Nc1nc(cs1)c1ccc(cc1)c1ccccc1)C(=O)O
InChI	InChI	1.03	InChI=1S/C24H18N4O4S/c29-23(30)20(14-19-8-4-5-9-22(19)28(31)32)26-27-24-25-21(15-33-24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,15H,14H2,(H,25,27)(H,29,30)/b26-20+
InChIKey	InChI	1.03	JKEOZOHBIPDTTJ-LHLOQNFPSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)/C(Cc1ccccc1[N+]([O-])=O)=N/Nc2scc(n2)c3ccc(cc3)c4ccccc4
SMILES	CACTVS	3.385	OC(=O)C(Cc1ccccc1[N+]([O-])=O)=NNc2scc(n2)c3ccc(cc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)c3csc(n3)N/N=C(\Cc4ccccc4[N+](=O)[O-])/C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)c3csc(n3)NN=C(Cc4ccccc4[N+](=O)[O-])C(=O)O

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