562

N~5~-[N-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethyl)carbamimidoyl]-L-ornithine

Created: 2015-07-31
Last modified:  2024-09-27

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Chemical Details

Formal Charge1
Atom Count49
Chiral Atom Count1
Bond Count48
Aromatic Bond Count0
2D diagram of 562

Chemical Component Summary

NameN~5~-[N-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethyl)carbamimidoyl]-L-ornithine
Systematic Name (OpenEye OEToolkits)azanylidene-[2-[2-[2-[[N-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]ethoxy]ethoxy]ethylimino]azanium
FormulaC12 H26 N7 O4
Molecular Weight332.379
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NC(CCCN\C(=N)NCCOCCOCC\N=[N+]=N)C(=O)O
SMILESCACTVS3.385N[CH](CCCNC(=N)NCCOCCOCCN=[N+]=N)C(O)=O
SMILESOpenEye OEToolkits1.9.2C(CC(C(=O)O)N)CNC(=N)NCCOCCOCCN=[N+]=N
Canonical SMILESCACTVS3.385 N[C@@H](CCCNC(=N)NCCOCCOCCN=[N+]=N)C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 [H]/N=C(/NCCC[C@@H](C(=O)O)N)\NCCOCCOCCN=[N+]=N
InChIInChI1.03 InChI=1S/C12H25N7O4/c13-10(11(20)21)2-1-3-16-12(14)17-4-6-22-8-9-23-7-5-18-19-15/h10,15H,1-9,13H2,(H3-,14,16,17,20,21)/p+1/t10-/m0/s1
InChIKeyInChI1.03 LSTVCWRTCOJGHW-JTQLQIEISA-O

Related Resource References

Resource NameReference
PubChem 137348313