Ligand |
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| Ligand Name: PENICILLIN G | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 | ||
| HET Code: PNM | PubChem: 5904 | |
| DrugBank: DB01053 | ChEMBL: CHEMBL29 | |
| Molecular Formula: C16H18N2O4S | Mol. Weight: 334.09872 | logP: 0.8608 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 86.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 222 | A | 15.44 | - | Beta-Lactam |  |
Binding Affinity |
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