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J4D

Summary
Name:1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea
Formula:C13 H6 F5 N4 O8 S
Formal charge:0
Formula weight:473.266 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.61-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C13H6F5N4O8S/c14-6-7(15)9(17)11(10(18)8(6)16)20-13(24)19-4-1-3(31(29,30)22(27)28)2-5(12(4)23)21(25)26/h1-2,23H,(H,27,28)(H2,19,20,24)
InChIKeyInChI1.03OTJPTVGRVTVHBI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(cc1[N](=O)=O)[S](=O)(=O)[N](O)=O
SMILESCACTVS3.385Oc1c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(cc1[N](=O)=O)[S](=O)(=O)[N](O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1c(cc(c(c1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)O)N(=O)=O)S(=O)(=O)[N](=O)O
SMILESOpenEye OEToolkits2.0.6c1c(cc(c(c1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)O)N(=O)=O)S(=O)(=O)[N](=O)O

218853

PDB entries from 2024-04-24

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