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A1EKB

Summary
Name:4-fluoranyl-~{N}-(3-fluoranyl-2-pyrrolidin-1-yl-phenyl)-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-amine
Formula:C17 H15 F2 N3 O2 S
Formal charge:0
Formula weight:363.382 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-fluoranyl-~{N}-(3-fluoranyl-2-pyrrolidin-1-yl-phenyl)-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C17H15F2N3O2S/c18-11-5-4-8-14-15(11)17(21-25(14,23)24)20-13-7-3-6-12(19)16(13)22-9-1-2-10-22/h3-8H,1-2,9-10H2,(H,20,21)
InChIKeyInChI1.06LYMAJMWDQYKXRG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cccc(NC2=N[S](=O)(=O)c3cccc(F)c23)c1N4CCCC4
SMILESCACTVS3.385Fc1cccc(NC2=N[S](=O)(=O)c3cccc(F)c23)c1N4CCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(c(c1)F)N2CCCC2)NC3=NS(=O)(=O)c4c3c(ccc4)F
SMILESOpenEye OEToolkits2.0.7c1cc(c(c(c1)F)N2CCCC2)NC3=NS(=O)(=O)c4c3c(ccc4)F

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PDB entries from 2026-04-08

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