Ligand |
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| Ligand Name: dTDP-4-amino-4,6-dideoxyglucose | ||
| HET ID: 0FX | PubChem: 16757114 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N)O)O)n1cc(C)c(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 | ||
| Molecular Formula: C16H27N3O14P2 | Mol. Weight: 547.3448 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: -1.7618 |
| HBD: 7 | HBA: 16 | TPSA: 281.94 |
| #Bonds: 46 | #Rotatable Bonds: 8 | Shape Complexity: 0.75 |
| Stereocomplexity: 0.625 | Ligand Type: Small Molecule | |
Binding Affinity |
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