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0H1

Summary
Name:5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid
Formula:C18 H17 N3 O7 S2
Formal charge:0
Formula weight:451.473 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.75-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1~{H}-indole-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)
InChIKeyInChI1.03WVTLJZSEUIFTKG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
SMILESCACTVS3.385CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CCc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)c3cccs3
SMILESOpenEye OEToolkits2.0.7CCc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)c3cccs3

221051

PDB entries from 2024-06-12

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