XWG
Summary
| 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 |
| Formula: | C25 H32 Cl N4 O4 S |
| Formal charge: | 1 |
| Formula weight: | 520.064 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | OCC[N+]1(CCCC1)CCCN2C(=O)[C@H]3[C@@H]4CCCN4[C@H]([C@H]3C2=O)c5cc(on5)c6sc(Cl)cc6 |
| SMILES | CACTVS | 3.352 | OCC[N+]1(CCCC1)CCCN2C(=O)[CH]3[CH]4CCCN4[CH]([CH]3C2=O)c5cc(on5)c6sc(Cl)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(sc1c2cc(no2)[C@H]3[C@@H]4[C@H]([C@H]5[N@@]3CCC5)C(=O)N(C4=O)CCC[N+]6(CCCC6)CCO)Cl |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(sc1c2cc(no2)C3C4C(C5N3CCC5)C(=O)N(C4=O)CCC[N+]6(CCCC6)CCO)Cl |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | NGWQPUFWVMNLQW-ZMVGRULKSA-N |
