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Summary Geometry Related PDB entries

YO8

Summary

Name:	2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N-(1,1-dioxo-1lambda~6~-thietan-3-yl)-1-methyl-1H-imidazole-5-carboxamide
Formula:	C20 H23 Cl N4 O4 S
Formal charge:	0
Formula weight:	450.939 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N-(1,1-dioxo-1lambda~6~-thietan-3-yl)-1-methyl-1H-imidazole-5-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[1,1-bis(oxidanylidene)thietan-3-yl]-2-[(2-~{tert}-butyl-5-chloranyl-4-cyano-phenoxy)methyl]-3-methyl-imidazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CS(=O)(=O)C1)c1cnc(COc2cc(Cl)c(C#N)cc2C(C)(C)C)n1C
InChI	InChI	1.06	InChI=1S/C20H23ClN4O4S/c1-20(2,3)14-5-12(7-22)15(21)6-17(14)29-9-18-23-8-16(25(18)4)19(26)24-13-10-30(27,28)11-13/h5-6,8,13H,9-11H2,1-4H3,(H,24,26)
InChIKey	InChI	1.06	RPMQOEHYFAZXFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=O)NC3C[S](=O)(=O)C3
SMILES	CACTVS	3.385	Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=O)NC3C[S](=O)(=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC3CS(=O)(=O)C3)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC3CS(=O)(=O)C3)Cl)C#N

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