Ligand |
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| Ligand Name: N-[(benzyloxy)carbonyl]-6-diazonio-5-oxo-L-norleucyl-L-valyl-L-prolyl-L-leucine | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1ccccc1)C(C)C)C(O)=O | ||
| Standard InChI: InChI=1S/C30H42N6O8/c1-18(2)15-23(29(41)42)33-27(39)24-11-8-14-36(24)28(40)25(19(3)4)35-26(38)22(13-12-21(37)16-32-31)34-30(43)44-17-20-9-6-5-7-10-20/h5-7,9-10,16,18-19,22-25H,8,11-15,17H2,1-4H3,(H,33,39)(H,34,43)(H,35,38)(H,41,42)/t22-,23-,24-,25-/m0/s1 | ||
| HET Code: 02Y | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H42N6O8 | Mol. Weight: 614.3064 | logP: 1.6786 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 16 | TPSA: 207.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 277 | A | 6.14 | 19.35 | Diazomethyl Carbonyl |  |
Binding Affinity |
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