Ligand |
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| Ligand Name: (2S,5R,6R)-6-[(6S)-6-amino-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](N)C(O)=O)C(=O)N2[C@H]1C([O-])=O | ||
| Standard InChI: InChI=1S/C15H23N3O6S/c1-15(2)10(14(23)24)18-11(20)9(12(18)25-15)17-8(19)6-4-3-5-7(16)13(21)22/h7,9-10,12H,3-6,16H2,1-2H3,(H,17,19)(H,21,22)(H,23,24)/p-1/t7-,9+,10-,12+/m0/s1 | ||
| HET Code: HJ3 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H22N3O6S- | Mol. Weight: 372.12347 | logP: -1.7443 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 152.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 44 | A | 28.36 | - | Beta-Lactam |  |
Binding Affinity |
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