V8M
Summary
| Name: | N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| Formula: | C18 H24 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 408.472 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| OpenEye OEToolkits | 3.1.0.0 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(5-nitro-2-oxidanyl-phenyl)ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)NCCc3cc(ccc3O)[N+]([O-])=O)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C18H24N4O5S/c23-14-6-5-12(22(26)27)9-11(14)7-8-19-16(24)4-2-1-3-15-17-13(10-28-15)20-18(25)21-17/h5-6,9,13,15,17,23H,1-4,7-8,10H2,(H,19,24)(H2,20,21,25)/t13-,15-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | GGNOUTGIVZKNRF-QRTARXTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | Oc1ccc(cc1CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1[N+](=O)[O-])CCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1[N+](=O)[O-])CCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)O |
