Ligand |
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| Ligand Name: LORACARBEF | ||
| Canonical SMILES: N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1 | ||
| HET Code: LOR | PubChem: 5284585 | |
| DrugBank: DB00447 | ChEMBL: CHEMBL1013 | |
| Molecular Formula: C16H16ClN3O4 | Mol. Weight: 349.08295 | logP: 0.7108 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 112.73 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 61 | A | 18.1 | - | Beta-Lactam |  |
Binding Affinity |
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