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1VC

Summary
Name:methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
Formula:C21 H21 N3 O4
Formal charge:0
Formula weight:379.409 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
OpenEye OEToolkits1.7.6methyl (2S)-2-[3-(4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-3-phenyl-propanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)C(NC(=O)CCC2=Nc1c(cccc1)C(=O)N2)Cc3ccccc3
InChIInChI1.03InChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
InChIKeyInChI1.03VBHDTUSGPSUCNL-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.370COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
SMILESCACTVS3.370COC(=O)[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
SMILES_CANONICALOpenEye OEToolkits1.7.6COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
SMILESOpenEye OEToolkits1.7.6COC(=O)C(Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2

221051

PDB entries from 2024-06-12

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