Ligand |
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| Ligand Name: (6R,7R)-3-[(3S)-3-[(4R)-4-carboxy-4-acetamidobutanamido]-3-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}propyl]-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | ||
| Canonical SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1ccccc1)C2=O)C(O)=O)NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C32H40N6O12S/c1-15(26(42)34-16(2)30(45)46)33-27(43)20(36-22(40)12-11-21(31(47)48)35-17(3)39)10-9-19-14-51-29-24(28(44)38(29)25(19)32(49)50)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,24,29H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,45,46)(H,47,48)(H,49,50)/t15-,16-,20+,21-,24-,29-/m1/s1 | ||
| HET Code: CEH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H40N6O12S | Mol. Weight: 732.2425 | logP: -1.3038 |
| HBD: 8 | HBA: 10 | |
| #Rotatable Bonds: 18 | TPSA: 277.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 62 | A | 20.01 | - | Beta-Lactam |  |
Binding Affinity |
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