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Summary Geometry Related PDB entries

8A7

Summary

Name:	(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione
Synonyms:	Edaglitazone
Formula:	C24 H20 N2 O4 S2
Formal charge:	0
Formula weight:	464.557 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits	2.0.6	5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5ccc(c4oc(C)c(CCOc2ccc(c1c2ccs1)CC3SC(=O)NC3=O)n4)cc5
InChI	InChI	1.03	InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)
InChIKey	InChI	1.03	HAAXAFNSRADSMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oc(nc1CCOc2ccc(C[C@H]3SC(=O)NC3=O)c4sccc24)c5ccccc5
SMILES	CACTVS	3.385	Cc1oc(nc1CCOc2ccc(C[CH]3SC(=O)NC3=O)c4sccc24)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC5C(=O)NC(=O)S5
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC5C(=O)NC(=O)S5

222624

数据于2024-07-17公开中

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