putrescine   Click here for help

GtoPdb Ligand ID: 2388

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 52.04
Molecular weight 88.1
XLogP -0.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCCCN
Isomeric SMILES NCCCCN
InChI InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
InChI Key KIDHWZJUCRJVML-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
but-2-ynedinitrile
Database Links Click here for help
BindingDB Ligand 50009385
CAS Registry No. 110-60-1 (source: DrugBank)
ChEBI CHEBI:17148
ChEMBL Ligand CHEMBL46257
DrugBank Ligand DB01917
GtoPdb PubChem SID 135651553
PubChem CID 1045
RCSB PDB Ligand PUT
Search Google for chemical match using the InChIKey KIDHWZJUCRJVML-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KIDHWZJUCRJVML
Search UniChem for chemical match using the InChIKey KIDHWZJUCRJVML-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KIDHWZJUCRJVML
Wikipedia Putrescine