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Ligand Download |
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| Ligand Name: 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM | ||
| HET ID: FJD | PubChem: 54751669 | |
| DrugBank: - | ChEMBL: CHEMBL4283525 | |
| Canonical SMILES: O=C1N(CCC[N+](C)(C)C)C(=O)[C@@H]2[C@H]1[C@H](c1ncc(o1)c1ccc(s1)Cl)N1[C@H]2CCC1 | ||
| Standard InChI: InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-13-6-4-9-25(13)19(18(17)22(26)29)20-24-12-14(30-20)15-7-8-16(23)31-15/h7-8,12-13,17-19H,4-6,9-11H2,1-3H3/q+1/t13-,17-,18-,19+/m0/s1 | ||
| Molecular Formula: C22H28ClN4O3S+ | Mol. Weight: 464.00073 | Heavy Atoms: 31 |
| Charge: 1 | Is Chiral: True | logP: 3.1489 |
| HBD: 0 | HBA: 7 | TPSA: 94.89 |
| #Bonds: 39 | #Rotatable Bonds: 6 | Shape Complexity: 0.59090906 |
| Stereocomplexity: 0.22727273 | ||