Ligand |
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Ligand Name: ATMO-penicillin | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB1219 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CO\N=C(/C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c1csc(N)n1 | ||
Standard InChI: InChI=1S/C14H17N5O5S2/c1-14(2)8(12(22)23)19-10(21)7(11(19)26-14)17-9(20)6(18-24-3)5-4-25-13(15)16-5/h4,7-8,11H,1-3H3,(H2,15,16)(H,17,20)(H,22,23)/b18-6-/t7-,8+,11-/m1/s1 | ||
Molecular Formula: C14H17N5O5S2 | Mol. Weight: 399.0671 | logP: -0.2925 |
HBD: 3 | HBA: 9 | |
#Rotatable Bonds: 5 | TPSA: 147.21 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Beta-lactamase | P00811 (AMPC_ECOLI) | Escherichia coli (strain K12) | 1LLB | PCN | IC50 : 900 nM | PDBBind | SHOW |