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A1AIM

Summary
Name:(8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:C24 H17 F N2 O7 S
Formal charge:0
Formula weight:496.464 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits2.0.78-[2-fluorosulfonyloxy-4-[(phenylmethyl)carbamoyl]phenyl]-4-oxidanylidene-1~{H}-quinoline-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FS(=O)(=O)Oc1cc(ccc1c1cccc2c1NC=C(C2=O)C(=O)O)C(=O)NCc1ccccc1
InChIInChI1.06InChI=1S/C24H17FN2O7S/c25-35(32,33)34-20-11-15(23(29)27-12-14-5-2-1-3-6-14)9-10-16(20)17-7-4-8-18-21(17)26-13-19(22(18)28)24(30)31/h1-11,13H,12H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyInChI1.06OZKSCFDEHDSVKF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C1=CNc2c(cccc2c3ccc(cc3O[S](F)(=O)=O)C(=O)NCc4ccccc4)C1=O
SMILESCACTVS3.385OC(=O)C1=CNc2c(cccc2c3ccc(cc3O[S](F)(=O)=O)C(=O)NCc4ccccc4)C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)CNC(=O)c2ccc(c(c2)OS(=O)(=O)F)c3cccc4c3NC=C(C4=O)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CNC(=O)c2ccc(c(c2)OS(=O)(=O)F)c3cccc4c3NC=C(C4=O)C(=O)O

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PDB entries from 2024-10-16

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