ZOF
Summary
| Name: | 6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid |
| Formula: | C16 H28 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 356.484 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid |
| OpenEye OEToolkits | 1.7.6 | 6-[5-[(3aS,4S,6aR)-2-azanylidene-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=C(O)CCCCCNC(=O)CCCCC1SCC2NC(=[N@H])NC12 |
| InChI | InChI | 1.03 | InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11-,12-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | IAJKFHSLWUNBII-HUBLWGQQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C/1\N[C@H]2CS[C@H]([C@H]2N1)CCCCC(=O)NCCCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=N)N2 |
