Ligand |
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| Ligand Name: ATMO-penicillin | ||
| 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 | ||
| HET Code: PCN | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H17N5O5S2 | Mol. Weight: 399.0671 | logP: -0.2925 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 5 | TPSA: 147.21 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | B | 15.38 | - | Beta-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 900 nM |