 |
| Ligand Name:
(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OXAZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-YL]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZINE-1,3-DIONE |
| HET ID: XWG |
PubChem:
54751668
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: OCC[N+]1(CCCN2C(=O)[C@H]3[C@@H](C2=O)[C@H]2N([C@H]3c3noc(c3)c3ccc(s3)Cl)CCC2)CCCC1 |
| Standard InChI: InChI=1S/C25H32ClN4O4S/c26-20-7-6-19(35-20)18-15-16(27-34-18)23-22-21(17-5-3-8-28(17)23)24(32)29(25(22)33)9-4-12-30(13-14-31)10-1-2-11-30/h6-7,15,17,21-23,31H,1-5,8-14H2/q+1/t17-,21-,22-,23-/m0/s1 |
| Molecular Formula: C25H32ClN4O4S+ |
Mol. Weight: 520.06396 |
Heavy Atoms: 35 |
| Charge: 1 |
Is Chiral: True |
logP: 3.0044 |
| HBD: 1 |
HBA: 8 |
TPSA: 115.12 |
| #Bonds: 44 |
#Rotatable Bonds: 8 |
Shape Complexity: 0.64 |
| Stereocomplexity: 0.2 |
Ligand Type: Small Molecule |