Ligand |
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| Ligand Name: 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol | ||
| HET ID: 2LJ | PubChem: 137348063 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CC/C=N/c1c(NC[C@@H]([C@@H]([C@@H](CO)O)O)O)[nH]c(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1 | ||
| Molecular Formula: C12H20N4O6 | Mol. Weight: 316.3104 | Heavy Atoms: 22 |
| Charge: 0 | Is Chiral: True | logP: -2.2646 |
| HBD: 7 | HBA: 8 | TPSA: 171.03 |
| #Bonds: 27 | #Rotatable Bonds: 8 | Shape Complexity: 0.5833333 |
| Stereocomplexity: 0.25 | Ligand Type: Small Molecule | |
Binding Affinity |
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