Covpdb









Ligand
Ligand Name:   4-Oxo-N,N,N-Trimethylpentanaminium
Ligand Type:   non-polymer
Ligand ID:   COVPDB628 PubChem:   91420
Synonym(s):  
  •   trimethyl(4-oxopentyl)ammonium
  • 5-tmap
  • kptma
  • n,n,n-trimethyl-4-oxopentan-1-aminium
  • ketopentyltrimethylammonium
  • n,n,n-trimethyl-n-(4-oxopentyl)ammonium
  • 5-trimethylammonio-2-pentanone
  • chembl136916
  • chebi:44470
  • 25351-37-5
  • 4-ketoamyltrimethylammonium
  • chembl150001
  • trimethyl(4-oxopentyl)azanium
  • 4-oxopentyltrimethylaminium
  • schembl14902539
  • dtxsid60948196
  • bdbm50055159
  • trimethyl(4-oxopentyl)ammonium chloride
  • 1-pentanaminium, n,n,n-trimethyl-4-oxo-
  • 4-oxo-n,n,n-trimethylpentaminium chloride
  • trimethyl-(4-oxo-pentyl)-ammonium; iodide
  • q27104530
show 21 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL136916
Canonical SMILES:   CC(=O)CCC[N+](C)(C)C
Standard InChI:   InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1
Molecular Formula:   C8H18NO+ Mol. Weight:   144.13829 logP:   1.0618
HBD:   0 HBA:   1
#Rotatable Bonds:   4 TPSA:   17.07

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Acetylcholinesterase P04058 (ACES_TETCF) Tetronarce californica (Pacific electric ray) (Torpedo californica) 2VJC CCD
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Acetylcholinesterase P04058 (ACES_TETCF) Tetronarce californica (Pacific electric ray) (Torpedo californica) 2VJA CCD
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Acetylcholinesterase P04058 (ACES_TETCF) Tetronarce californica (Pacific electric ray) (Torpedo californica) 2VJD CCD
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SHOW
Acetylcholinesterase P04058 (ACES_TETCF) Tetronarce californica (Pacific electric ray) (Torpedo californica) 2VJB CCD
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SHOW