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A1H91

Summary
Name:3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-(4-oxidanylbutylamino)-4-[(~{E})-3-oxidanylprop-1-enyl]sulfonyl-benzenesulfonamide
Formula:C21 H35 F2 N3 O6 S2
Formal charge:0
Formula weight:527.646 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-(cyclooctylamino)-2,6-bis(fluoranyl)-5-(4-oxidanylbutylamino)-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C21H35F2N3O6S2/c22-16-18(25-11-6-7-12-27)21(33(29,30)14-8-13-28)19(17(23)20(16)34(24,31)32)26-15-9-4-2-1-3-5-10-15/h15,25-28H,1-14H2,(H2,24,31,32)
InChIKeyInChI1.06DACKPNNKPOPNSA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1c(F)c(NCCCCO)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCCO
SMILESCACTVS3.385N[S](=O)(=O)c1c(F)c(NCCCCO)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCCO
SMILES_CANONICALOpenEye OEToolkits2.0.7C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)NCCCCO)F)S(=O)(=O)N)F
SMILESOpenEye OEToolkits2.0.7C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)NCCCCO)F)S(=O)(=O)N)F

248335

PDB entries from 2026-01-28

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