VHH
Summary
| Name: | 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid |
| Formula: | C12 H20 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 272.364 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid |
| OpenEye OEToolkits | 1.7.2 | 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxidanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCCC1SCC2N(C(=O)N(C12)C)C |
| InChI | InChI | 1.03 | InChI=1S/C12H20N2O3S/c1-13-8-7-18-9(5-3-4-6-10(15)16)11(8)14(2)12(13)17/h8-9,11H,3-7H2,1-2H3,(H,15,16)/t8-,9-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | PECDAVNFXWSGFV-QXEWZRGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2N(C)C1=O |
| SMILES | CACTVS | 3.370 | CN1[CH]2CS[CH](CCCCC(O)=O)[CH]2N(C)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CN1[C@H]2CS[C@H]([C@H]2N(C1=O)C)CCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CN1C2CSC(C2N(C1=O)C)CCCCC(=O)O |
