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SummaryGeometryRelated PDB entries

544

Summary
Name:2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
Synonyms:GW409544
Formula:C31 H30 N2 O5
Formal charge:0
Formula weight:510.58 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[(1Z)-1-methyl-3-oxo-3-phenylprop-1-en-1-yl]-O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-L-tyrosine
OpenEye OEToolkits1.5.0(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenyl-but-2-en-2-yl]amino]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(N/C(=C\C(=O)c1ccccc1)C)Cc4ccc(OCCc2nc(oc2C)c3ccccc3)cc4
SMILES_CANONICALCACTVS3.341CC(/N[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=C/C(=O)c4ccccc4
SMILESCACTVS3.341CC(N[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=CC(=O)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H](C(=O)O)N/C(=C\C(=O)c4ccccc4)/C
SMILESOpenEye OEToolkits1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(C(=O)O)NC(=CC(=O)c4ccccc4)C
InChIInChI1.03InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1
InChIKeyInChI1.03GGUVRMBIEPYOKL-WMVCGJOFSA-N

226707

數據於2024-10-30公開中

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