Ligand |
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| Ligand Name: dicloxacillin | ||
| Canonical SMILES: Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1c(Cl)cccc1Cl | ||
| Standard InChI: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 | ||
| HET Code: DXU | PubChem: 18381 | |
| DrugBank: DB00485 | ChEMBL: CHEMBL893 | |
| Molecular Formula: C19H17Cl2N3O5S | Mol. Weight: 469.0266 | logP: 3.20212 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 112.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 682 | A | 15.2 | - | Beta-Lactam |  |
Binding Affinity |
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- |