Ligand |
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| Ligand Name: ABPA3 | ||
| Ligand Type: non-polymer | ||
| Ligand ID: COVPDB320 | PubChem: 126961737 | |
| Synonym(s): - | ||
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: C#Cc1cccc(c1)Nc(ncn2)c(c23)ncn3[C@H]4[C@H](O)[C@H](O)[C@H](O4)COS(=O)(=O)N | ||
| Standard InChI: InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1 | ||
| Molecular Formula: C18H18N6O6S | Mol. Weight: 446.10086 | logP: -0.6095 |
| HBD: 4 | HBA: 11 | |
| #Rotatable Bonds: 6 | TPSA: 174.71 | |