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Summary Geometry Related PDB entries

52Y

Summary

Name:	methyl (2Z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
Formula:	C20 H15 F N2 O4 S
Formal charge:	0
Formula weight:	398.408 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (2Z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
OpenEye OEToolkits	1.9.2	methyl (2Z)-2-cyano-2-[3-[2-fluoranyl-4-(4-methoxyphenyl)phenyl]-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc3ccc(c1ccc(c(c1)F)N2/C(SCC2=O)=C(/C(=O)OC)C#N)cc3
InChI	InChI	1.03	InChI=1S/C20H15FN2O4S/c1-26-14-6-3-12(4-7-14)13-5-8-17(16(21)9-13)23-18(24)11-28-19(23)15(10-22)20(25)27-2/h3-9H,11H2,1-2H3/b19-15-
InChIKey	InChI	1.03	VIKSKZVEJICSLD-CYVLTUHYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccc(cc2F)c3ccc(OC)cc3
SMILES	CACTVS	3.385	COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(cc2F)c3ccc(OC)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)c2ccc(c(c2)F)N\3C(=O)CS/C3=C(/C#N)\C(=O)OC
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)c2ccc(c(c2)F)N3C(=O)CSC3=C(C#N)C(=O)OC

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