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 |