FHE

2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-oxidanylidene-propyl]-4-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Created:2018-07-06
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count55
Aromatic Bond Count12
2D diagram of FHE

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Chemical Component Summary

Name2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-oxidanylidene-propyl]-4-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Systematic Name (OpenEye OEToolkits)2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-oxidanylidene-propyl]-4-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
FormulaC22 H20 N4 O7
Molecular Weight452.417
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(=O)[CH](N)C1=NC(=Cc2ccc(OCc3ccccc3[N+]([O-])=O)cc2)C(=O)N1CC(O)=O
SMILESOpenEye OEToolkits2.0.6CC(=O)C(C1=NC(=Cc2ccc(cc2)OCc3ccccc3[N+](=O)[O-])C(=O)N1CC(=O)O)N
Canonical SMILESCACTVS3.385 CC(=O)[C@H](N)C1=NC(=C/c2ccc(OCc3ccccc3[N+]([O-])=O)cc2)\C(=O)N1CC(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(=O)[C@@H](C1=N/C(=C\c2ccc(cc2)OCc3ccccc3[N+](=O)[O-])/C(=O)N1CC(=O)O)N
InChIInChI1.03 InChI=1S/C22H20N4O7/c1-13(27)20(23)21-24-17(22(30)25(21)11-19(28)29)10-14-6-8-16(9-7-14)33-12-15-4-2-3-5-18(15)26(31)32/h2-10,20H,11-12,23H2,1H3,(H,28,29)/b17-10-/t20-/m0/s1
InChIKeyInChI1.03 KREAIPAPYKOQTE-PSXSOWLISA-N

Related Resource References

Resource NameReference
PubChem 138753202