ZOE
Summary
| Name: | 6-({5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid |
| Formula: | C16 H27 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 373.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-({5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid |
| OpenEye OEToolkits | 1.7.6 | 6-[5-[(3aS,4S,5S,6aR)-2,5-bis(oxidanylidene)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S2C(C1NC(=O)NC1C2)CCCCC(=O)NCCCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H27N3O5S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-25(12)24)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | WVGTVVXHODUEJR-XNCOPMLMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCNC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCNC(=O)CCCC[CH]1[CH]2NC(=O)N[CH]2C[S]1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@H]2[C@@H]([C@@H]([S@]1=O)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C2C(C(S1=O)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2 |
