Ligand |
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| Ligand Name: Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol | ||
| HET ID: A3R | PubChem: 10951514 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@H]1CN[C@@H](C1)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O | ||
| Standard InChI: InChI=1S/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1 | ||
| Molecular Formula: C15H24N6O11P2 | Mol. Weight: 526.33215 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: -1.0889 |
| HBD: 7 | HBA: 17 | TPSA: 273.48 |
| #Bonds: 43 | #Rotatable Bonds: 9 | Shape Complexity: 0.6666667 |
| Stereocomplexity: 0.53333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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