Ligand |
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| Ligand Name: THALASSOSPIRAMIDE C | ||
| Canonical SMILES: CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C(C)C)NC(=O)/C=C\2 | ||
| Standard InChI: InChI=1S/C43H59N5O9/c1-6-7-8-9-10-11-12-13-36(51)45-34(24-29-14-19-32(49)20-15-29)40(53)48-39(28(4)5)41(54)44-31-18-23-37(52)47-38(27(2)3)42(55)46-35(43(56)57-26-31)25-30-16-21-33(50)22-17-30/h11-12,14-23,27-28,31,34-35,38-39,49-50H,6-10,13,24-26H2,1-5H3,(H,44,54)(H,45,51)(H,46,55)(H,47,52)(H,48,53)/b12-11-,23-18-/t31-,34+,35+,38+,39+/m1/s1 | ||
| HET Code: G4B | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C43H59N5O9 | Mol. Weight: 789.4313 | logP: 3.6487 |
| HBD: 7 | HBA: 9 | |
| #Rotatable Bonds: 18 | TPSA: 212.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 19.6 | 13.13 | Vinyl Carbonyl |  |
Binding Affinity |
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