Ligand |
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| Ligand Name: NITROCEFIN | ||
| Canonical SMILES: OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=C\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1 | ||
| HET Code: NCF | PubChem: 6436140 | |
| DrugBank: DB11592 | ChEMBL: CHEMBL480517 | |
| Molecular Formula: C21H16N4O8S2 | Mol. Weight: 516.04095 | logP: 2.559 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 8 | TPSA: 172.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 49 | D | 19.95 | - | Beta-Lactam |  |
Binding Affinity |
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