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Summary Geometry Related PDB entries

E6R

Summary

Name:	1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
Synonyms:	esaxerenone
Formula:	C22 H21 F3 N2 O4 S
Formal charge:	0
Formula weight:	466.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(2-hydroxyethyl)-4-methyl-~{N}-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
InChIKey	InChI	1.03	NOSNHVJANRODGR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O
SMILES	CACTVS	3.385	Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C

218500

数据于2024-04-17公开中

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