Ligand |
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| Ligand Name: 2'-Cl-araNAD+ | ||
| Canonical SMILES: NC(=O)c1cc[n+](cc1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H]1Cl | ||
| Standard InChI: InChI=1S/C21H26ClN7O13P2/c22-12-14(30)10(40-20(12)28-3-1-9(2-4-28)18(24)33)5-38-43(34,35)42-44(36,37)39-6-11-15(31)16(32)21(41-11)29-8-27-13-17(23)25-7-26-19(13)29/h1-4,7-8,10-12,14-16,20-21,30-32H,5-6H2,(H5-,23,24,25,26,33,34,35,36,37)/p+1/t10-,11-,12+,14-,15-,16-,20+,21-/m1/s1 | ||
| HET Code: ROJ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H27ClN7O13P2+ | Mol. Weight: 682.0825 | logP: -1.7694 |
| HBD: 7 | HBA: 16 | |
| #Rotatable Bonds: 11 | TPSA: 298.03 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | GLU 226 | A | 19.79 | 10.13 | Aminium Ion |  |
Binding Affinity |
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