BJO

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Summary

Name:(4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid
Synonyms: CHROMOPHORE (GLU-TYR-GLY)
Formula:C16 H15 N3 O6
Formal charge:0
Molecular weight:345.307 Da
Component type:L-peptide linking

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid
OpenEye OEToolkits2.0.6(4~{Z})-4-azanyl-4-[1-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-4-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]imidazol-2-ylidene]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(CC\C(=C2/N=C(\C=C1/C=CC(C=C1)=O)C(=O)N2CC(=O)O)N)O
InChIInChI1.03InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7H,5-6,8,17H2,(H,21,22)(H,23,24)/b15-11-
InChIKeyInChI1.03XGBHJLIZOKMMSK-PTNGSMBKSA-N
SMILES_CANONICALCACTVS3.385NC(/CCC(O)=O)=C1/N=C(C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O
SMILESCACTVS3.385NC(CCC(O)=O)=C1N=C(C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6C1=CC(=O)C=CC1=CC2=N/C(=C(\CCC(=O)O)/N)/N(C2=O)CC(=O)O
SMILESOpenEye OEToolkits2.0.6C1=CC(=O)C=CC1=CC2=NC(=C(CCC(=O)O)N)N(C2=O)CC(=O)O