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VTI

Summary
Name:N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide
Formula:C20 H19 Cl2 N5 O2
Formal charge:0
Formula weight:432.303 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide
OpenEye OEToolkits1.7.6N-[N-[[4-acetamido-3,5-bis(chloranyl)phenyl]methyl]carbamimidoyl]-2-indol-1-yl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2ccccc2cc3
InChIInChI1.03InChI=1S/C20H19Cl2N5O2/c1-12(28)25-19-15(21)8-13(9-16(19)22)10-24-20(23)26-18(29)11-27-7-6-14-4-2-3-5-17(14)27/h2-9H,10-11H2,1H3,(H,25,28)(H3,23,24,26,29)
InChIKeyInChI1.03PTYGSLKLIDGJBA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccccc23)cc1Cl
SMILESCACTVS3.370CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccccc23)cc1Cl
SMILES_CANONICALOpenEye OEToolkits1.7.6[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cccc3
SMILESOpenEye OEToolkits1.7.6CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cccc3)Cl

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PDB entries from 2024-06-19

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