Ligand

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Ligand Name:   propionylthiocholine
HET ID:   QFJ PubChem:   74633
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CCC(=O)SCC[N+](C)(C)C
Standard InChI:   InChI=1S/C8H18NOS/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
Molecular Formula:   C8H18NOS+ Mol. Weight:   176.29962 Heavy Atoms:   11
Charge:   1 Is Chiral:   False logP:   1.3624
HBD:   0 HBA:   2 TPSA:   42.37
#Bonds:   10 #Rotatable Bonds:   5 Shape Complexity:   0.875
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
ChoE Q9HUP2 (Q9HUP2_PSEAE) Pseudomonas aeruginosa 6UQX
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