Ligand |
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| Ligand Name: ADENOSINE-5-DIPHOSPHORIBOSE | ||
| HET ID: APR | PubChem: 445794 | |
| DrugBank: - | ChEMBL: CHEMBL1231026 | |
| Canonical SMILES: O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | ||
| Standard InChI: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 | ||
| Molecular Formula: C15H23N5O14P2 | Mol. Weight: 559.31573 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: -2.7015 |
| HBD: 8 | HBA: 19 | TPSA: 311.14 |
| #Bonds: 47 | #Rotatable Bonds: 9 | Shape Complexity: 0.6666667 |
| Stereocomplexity: 0.6666667 | Ligand Type: Small Molecule | |
Binding Affinity |
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