 |
| Ligand Name:
3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM |
| HET ID: Y5H |
PubChem:
54751670
|
| DrugBank: - |
ChEMBL: CHEMBL4294106 |
| Canonical SMILES: O=C1N(CCC[N+](C)(C)C)C(=O)[C@@H]2[C@H]1[C@H](c1coc(n1)c1ccc(s1)Cl)N1[C@H]2CCC1 |
| Standard InChI: InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-14-6-4-9-25(14)19(18(17)22(26)29)13-12-30-20(24-13)15-7-8-16(23)31-15/h7-8,12,14,17-19H,4-6,9-11H2,1-3H3/q+1/t14-,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 |
Ligand Type: Small Molecule |