Ligand |
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Ligand Name: CENTA | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB293 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: O=[N+]([O-])c1ccc(cc1C(=O)[O-])SCC(CS2)=C(C(=O)[O-])N([C@H]23)C(=O)[C@H]3NC(=O)Cc4cccs4 | ||
Standard InChI: InChI=1S/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t16-,19-/m1/s1 | ||
Molecular Formula: C21H15N3O8S3-2 | Mol. Weight: 533.00323 | logP: -0.2415 |
HBD: 1 | HBA: 11 | |
#Rotatable Bonds: 9 | TPSA: 172.81 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Penicillin-binding protein 1B | P02919 (PBPB_ECOLI) | Escherichia coli (strain K12) | 5HLD | 63V | IC50 : 22000 nM | PDBBind | SHOW |
Penicillin-binding protein 1B | P02919 (PBPB_ECOLI) | Escherichia coli (strain K12) | 5HLA | 63U |
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SHOW |