Ligand |
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| Ligand Name: (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyrrolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | ||
| HET ID: RB6 | PubChem: 137349935 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: C1CNCC1N2CC=C(C2=O)CC3=C(NC(SC3)C(C=O)NC(=O)C(=NO)C4=NSC(=N4)N)C(=O)O | ||
| Standard InChI: InChI=1S/C20H24N8O6S2/c21-20-25-15(27-36-20)14(26-34)16(30)23-12(7-29)17-24-13(19(32)33)10(8-35-17)5-9-2-4-28(18(9)31)11-1-3-22-6-11/h2,7,11-12,17,22,24,34H,1,3-6,8H2,(H,23,30)(H,32,33)(H2,21,25,27) | ||
| Molecular Formula: C20H24N8O6S2 | Mol. Weight: 536.58453 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 0.0717 |
| HBD: 6 | HBA: 16 | TPSA: 265.77 |
| #Bonds: 39 | #Rotatable Bonds: 10 | Shape Complexity: 0.45 |
| Stereocomplexity: 0.15 | Ligand Type: Small Molecule | |
Binding Affinity |
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