Ligand |
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| Ligand Name: MC-1 | ||
| Canonical SMILES: CC(C)(O\N=C(/C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(O)=O | ||
| Standard InChI: InChI=1S/C23H26N10O13S2/c1-23(2,19(40)41)46-29-15(12-8-47-20(24)27-12)17(38)26-11-6-32(18(11)39)21(42)30-48(44,45)33-22(43)31(5-9(35)7-34)16(28-33)10-3-13(36)14(37)4-25-10/h3-4,8-9,11,34-35,37H,5-7H2,1-2H3,(H2,24,27)(H,25,36)(H,26,38)(H,30,42)(H,40,41)/b29-15-/t9-,11+/m1/s1 | ||
| HET Code: UE1 | PubChem: 136360763 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H26N10O13S2 | Mol. Weight: 714.11224 | logP: -4.0888 |
| HBD: 8 | HBA: 19 | |
| #Rotatable Bonds: 12 | TPSA: 343.82 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 294 | A | 15.77 | - | Beta-Lactam |  |
Binding Affinity |
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