Ligand
Ligand Name:   SA4-17
Ligand Type:   non-polymer
Ligand ID:   COVPDB1113 PubChem:   49818405
Synonym(s):  
  •   schembl13526225
DrugBank:   - ChEMBL:   -
Canonical SMILES:   C[C@]1(COC(N)=O)[C@@H](N2[C@@H](\C(=C/c3cc(ccn3)C(N)=O)C2=O)S1(=O)=O)C(O)=O
Standard InChI:   InChI=1S/C16H16N4O8S/c1-16(6-28-15(18)25)10(14(23)24)20-12(22)9(13(20)29(16,26)27)5-8-4-7(11(17)21)2-3-19-8/h2-5,10,13H,6H2,1H3,(H2,17,21)(H2,18,25)(H,23,24)/b9-5-/t10-,13+,16-/m0/s1
Molecular Formula:   C16H16N4O8S Mol. Weight:   424.06888 logP:   -1.5322
HBD:   3 HBA:   8
#Rotatable Bonds:   5 TPSA:   200.05

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase Q8RLA6 (Q8RLA6_ACIBA) Acinetobacter baumannii 3FYZ MXC Ki : 1600 nM PDBBind SHOW