spermidine   Click here for help

GtoPdb Ligand ID: 2390

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 64.07
Molecular weight 145.16
XLogP -0.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCCNCCCCN
Isomeric SMILES NCCCNCCCCN
InChI InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
InChI Key ATHGHQPFGPMSJY-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
N-(3-aminopropyl)butane-1,4-diamine
Database Links Click here for help
BindingDB Ligand 50009353
CAS Registry No. 124-20-9 (source: DrugBank)
ChEBI CHEBI:16610
ChEMBL Ligand CHEMBL19612
DrugBank Ligand DB03566
GtoPdb PubChem SID 135651561
PubChem CID 1102
RCSB PDB Ligand SPD
Search Google for chemical match using the InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ATHGHQPFGPMSJY
Search UniChem for chemical match using the InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ATHGHQPFGPMSJY
Wikipedia Spermidine