agmatine   Click here for help

GtoPdb Ligand ID: 4127

PDB Ligand
Compound class: Metabolite
Comment: Agmatine is proposed as an endogenous ligand of I2 imidazoline binding sites [1-4] with neurotransmitter-like action [6]. It is synthesised in the brain from L-arginine and is an intermediate in polyamine biosynthesis [7]. Agmatine is also produced as a metabolite by the human commensal microbe Bacteroides vulgatus.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 90.42
Molecular weight 130.12
XLogP -0.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCCCN=C(N)N
Isomeric SMILES NCCCCN=C(N)N
InChI InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
InChI Key QYPPJABKJHAVHS-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel