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Summary Geometry Related PDB entries

V50

Summary

Name:	4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
Formula:	C12 H9 F4 N3 O2 S2
Formal charge:	0
Formula weight:	367.342 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2,3,5,6-tetrafluorobenzenesulfonamide
OpenEye OEToolkits	1.7.6	4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c2c(F)c(F)c(Sc1nc(cc(n1)C)C)c(F)c2F
InChI	InChI	1.03	InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)
InChIKey	InChI	1.03	PKQIZTGHFBCYEN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O)n1
SMILES	CACTVS	3.370	Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C

222926

數據於2024-07-24公開中

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