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3QQ

Summary
Name:N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
Formula:C22 H31 F N4 O4 S2
Formal charge:0
Formula weight:498.634 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
OpenEye OEToolkits1.9.2N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N3CCC(Nc1ncc(cc1)S(=O)(=O)N(Cc2ccc(F)cc2)CC(C)C)CC3)C
InChIInChI1.03InChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)21-8-9-22(24-14-21)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,24,25)
InChIKeyInChI1.03AUXZRHVPMQIECB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)CN(Cc1ccc(F)cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(=O)=O)nc2
SMILESCACTVS3.385CC(C)CN(Cc1ccc(F)cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(=O)=O)nc2
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)CN(Cc1ccc(cc1)F)S(=O)(=O)c2ccc(nc2)NC3CCN(CC3)S(=O)(=O)C
SMILESOpenEye OEToolkits1.9.2CC(C)CN(Cc1ccc(cc1)F)S(=O)(=O)c2ccc(nc2)NC3CCN(CC3)S(=O)(=O)C

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PDB entries from 2024-07-24

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