Ligand |
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| Ligand Name: Dihydroeponemycin | ||
| Canonical SMILES: CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)CO | ||
| Standard InChI: InChI=1S/C20H36N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13-16,23-24H,5-12H2,1-4H3,(H,21,25)(H,22,27)/t15-,16-,20+/m0/s1 | ||
| HET Code: 6VC | PubChem: 10092400 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H36N2O6 | Mol. Weight: 400.25732 | logP: 0.5412 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 14 | TPSA: 128.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Cyclohemiaminoacetalization | THR 1 | V | 29.31 | - | Epoxide |  |
Binding Affinity |
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