agmatine   

GtoPdb Ligand ID: 4127

2D Structure
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Physico-chemical Properties
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
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
Classification
Compound class Metabolite or derivative
IUPAC Name
2-(4-aminobutyl)guanidine
Database Links
CAS Registry No. 306-60-5 (source: Scifinder)
ChEBI CHEBI:17431
ChEMBL Ligand CHEMBL58343
GtoPdb PubChem SID 178100949
PubChem CID 199
RCSB PDB Ligand AG2
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Wikipedia Agmatine

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Tocris
Agmatine sulfate
Cat. No. 0842