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UNB

Summary
Name:N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE
Formula:C27 H26 N4 O4 S
Formal charge:0
Formula weight:502.585 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-(4-carbamimidoylbenzyl)-2-{2-hydroxy-6-methyl-3-[(naphthalen-1-ylsulfonyl)amino]phenyl}acetamide
OpenEye OEToolkits1.5.0N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(naphthalen-1-ylsulfonylamino)phenyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(Nc1ccc(c(c1O)CC(=O)NCc2ccc(C(=[N@H])N)cc2)C)c4c3ccccc3ccc4
SMILES_CANONICALCACTVS3.341Cc1ccc(N[S](=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc4ccc(cc4)C(N)=N
SMILESCACTVS3.341Cc1ccc(N[S](=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc4ccc(cc4)C(N)=N
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(\c1ccc(cc1)CNC(=O)Cc2c(ccc(c2O)NS(=O)(=O)c3cccc4c3cccc4)C)/N
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1ccc(cc1)CNC(=O)Cc2c(ccc(c2O)NS(=O)(=O)c3cccc4c3cccc4)C)N
InChIInChI1.03InChI=1S/C27H26N4O4S/c1-17-9-14-23(31-36(34,35)24-8-4-6-19-5-2-3-7-21(19)24)26(33)22(17)15-25(32)30-16-18-10-12-20(13-11-18)27(28)29/h2-14,31,33H,15-16H2,1H3,(H3,28,29)(H,30,32)
InChIKeyInChI1.03KWJVADNYZMUTJY-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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