VHI
Summary
| Name: | 5-{(3aS,4S,6aR)-1-[(benzyloxy)carbonyl]-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoic acid |
| Formula: | C18 H22 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 378.443 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{(3aS,4S,6aR)-1-[(benzyloxy)carbonyl]-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoic acid |
| OpenEye OEToolkits | 1.7.2 | 5-[(3aR,6S,6aS)-2-oxidanylidene-3-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCCC2SCC3N(C(=O)OCc1ccccc1)C(=O)NC23 |
| InChI | InChI | 1.03 | InChI=1S/C18H22N2O5S/c21-15(22)9-5-4-8-14-16-13(11-26-14)20(17(23)19-16)18(24)25-10-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,19,23)(H,21,22)/t13-,14-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | BWNGWJMPVBQLHD-DZKIICNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.370 | OC(=O)CCCC[CH]1SC[CH]2[CH]1NC(=O)N2C(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)COC(=O)N2[C@H]3CS[C@H]([C@H]3NC2=O)CCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)COC(=O)N2C3CSC(C3NC2=O)CCCCC(=O)O |
