Ligand |
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Ligand Name: SA3-53 | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB1114 | PubChem: 49818406 | |
Synonym(s):
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DrugBank: - | ChEMBL: - | |
Canonical SMILES: C[C@]1(COC(=O)NCCN)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O | ||
Standard InChI: InChI=1S/C17H20N4O7S/c1-17(9-28-16(25)20-7-5-18)12(15(23)24)21-13(22)11(14(21)29(17,26)27)8-10-4-2-3-6-19-10/h2-4,6,8,12,14H,5,7,9,18H2,1H3,(H,20,25)(H,23,24)/b11-8-/t12-,14+,17-/m0/s1 | ||
Molecular Formula: C17H20N4O7S | Mol. Weight: 424.10526 | logP: -1.0415 |
HBD: 3 | HBA: 8 | |
#Rotatable Bonds: 6 | TPSA: 168.99 |
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 | 3FZC | MXF | Ki : 4100 nM | PDBBind | SHOW |
Beta-lactamase SHV-1 | P0AD64 (BLA1_KLEPN) | Klebsiella pneumoniae | 4GD8 | MXF |
- |
- |
SHOW |