Ligand |
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| Ligand Name: (2S,5R,6R)-6-[(6S)-6-(2-aminoacetamido)-6-carboxyhexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/t8-,11+,12-,14+/m0/s1 | ||
| HET Code: HE0 | PubChem: 447944 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H26N4O7S | Mol. Weight: 430.15222 | logP: -1.2934 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 179.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 62 | A | 18.02 | - | Beta-Lactam |  |
Binding Affinity |
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