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A1B89

Summary
Name:benzyl (3-{[3-(aminomethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate
Formula:C22 H20 Cl N3 O3
Formal charge:0
Formula weight:409.866 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52benzyl (3-{[3-(aminomethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate
OpenEye OEToolkits3.1.0.0(phenylmethyl) ~{N}-[3-[[3-(aminomethyl)phenyl]carbamoyl]-5-chloranyl-phenyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1cc(CN)ccc1
InChIInChI1.06InChI=1S/C22H20ClN3O3/c23-18-10-17(21(27)25-19-8-4-7-16(9-19)13-24)11-20(12-18)26-22(28)29-14-15-5-2-1-3-6-15/h1-12H,13-14,24H2,(H,25,27)(H,26,28)
InChIKeyInChI1.06PEGKGNYEDPNPGK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
SMILESCACTVS3.385NCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3cccc(c3)CN
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3cccc(c3)CN

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PDB entries from 2026-08-05

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