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551

Summary
Name:methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
Formula:C20 H23 Cl N2 O3
Formal charge:0
Formula weight:374.861 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
OpenEye OEToolkits1.9.2methyl 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC
InChIInChI1.03InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)
InChIKeyInChI1.03MTDVIYKGVPWNHL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
SMILESCACTVS3.385COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits1.9.2COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
SMILESOpenEye OEToolkits1.9.2COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2

222036

PDB entries from 2024-07-03

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