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JR4

Summary
Name:~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide
Formula:C17 H18 F N3 O3 S
Formal charge:0
Formula weight:363.407 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H18FN3O3S/c1-11-8-14-15(21(3)17(22)20(14)2)9-16(11)25(23,24)19-10-12-4-6-13(18)7-5-12/h4-9,19H,10H2,1-3H3
InChIKeyInChI1.03HJRSXSGULYKETP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3
SMILESCACTVS3.385CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc2c(cc1S(=O)(=O)NCc3ccc(cc3)F)N(C(=O)N2C)C
SMILESOpenEye OEToolkits2.0.6Cc1cc2c(cc1S(=O)(=O)NCc3ccc(cc3)F)N(C(=O)N2C)C

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PDB entries from 2024-04-24

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