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4BO

Summary
Name:(3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid
Formula:C17 H18 N2 O4
Formal charge:0
Formula weight:314.336 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[4-(benzyloxy)phenyl]-L-alpha-asparagine
OpenEye OEToolkits1.5.0(3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CC(N)C(=O)Nc2ccc(OCc1ccccc1)cc2
SMILES_CANONICALCACTVS3.341N[C@@H](CC(O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
SMILESCACTVS3.341N[CH](CC(O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)[C@H](CC(=O)O)N
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)C(CC(=O)O)N
InChIInChI1.03InChI=1S/C17H18N2O4/c18-15(10-16(20)21)17(22)19-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyInChI1.03VTMSXGVEMJOFRJ-HNNXBMFYSA-N

218853

PDB entries from 2024-04-24

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