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| Ligand Name:
3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium |
| HET ID: BI7 |
PubChem:
25113610
|
| DrugBank: - |
ChEMBL: CHEMBL1626802 |
| Canonical SMILES: O=C1N(CCC[N+](C)(C)C)C(=O)[C@@H]2[C@H]1[C@H](c1noc(c1)c1ccc(s1)Cl)N1[C@H]2CCC1 |
| Standard InChI: InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)18-14-6-4-9-25(14)20(19(18)22(26)29)13-12-15(30-24-13)16-7-8-17(23)31-16/h7-8,12,14,18-20H,4-6,9-11H2,1-3H3/q+1/t14-,18-,19-,20-/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 |