Ligand |
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| Ligand Name: 6-aminopenicillian | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 | ||
| HET Code: XD1 | PubChem: 11082 | |
| DrugBank: - | ChEMBL: CHEMBL1236749 | |
| Molecular Formula: C8H12N2O3S | Mol. Weight: 216.05687 | logP: -0.5394 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 83.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 84 | A | 16.25 | - | Beta-Lactam |  |
Binding Affinity |
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- |