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SummaryGeometryRelated PDB entries

A1IWI

Summary
Name:~{N}-[2-[4-[[4-(2-ethanoyl-5-fluoranyl-1~{H}-indol-3-yl)-1,2,3-triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoranyl-6-oxidanyl-phenyl)benzenesulfonamide
Formula:C32 H32 F2 N6 O4 S
Formal charge:0
Formula weight:634.696 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[2-[4-[[4-(2-ethanoyl-5-fluoranyl-1~{H}-indol-3-yl)-1,2,3-triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoranyl-6-oxidanyl-phenyl)benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C32H32F2N6O4S/c1-20(41)32-31(25-17-23(33)7-10-27(25)36-32)28-19-40(38-37-28)18-21-11-14-39(15-12-21)16-13-35-45(43,44)24-8-5-22(6-9-24)30-26(34)3-2-4-29(30)42/h2-10,17,19,21,35-36,42H,11-16,18H2,1H3
InChIKeyInChI1.06PDUWTNSNRYDIMZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(cc5)c6c(O)cccc6F)CC4)nn3
SMILESCACTVS3.385CC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(cc5)c6c(O)cccc6F)CC4)nn3
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)c1c(c2cc(ccc2[nH]1)F)c3cn(nn3)CC4CCN(CC4)CCNS(=O)(=O)c5ccc(cc5)c6c(cccc6F)O
SMILESOpenEye OEToolkits2.0.7CC(=O)c1c(c2cc(ccc2[nH]1)F)c3cn(nn3)CC4CCN(CC4)CCNS(=O)(=O)c5ccc(cc5)c6c(cccc6F)O

256158

PDB entries from 2026-07-08

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