A1ILA
Summary
| Name: | 11-(4-aminocyclohexyl)-16-chloro-1,15-dihydroxy-10,10-dioxo-10lambda6-thia-2,11lambda6-diaza-1lambda6,15lambda6-diphospha-3-phosphoniapentacyclo[7.5.1.01,15.03,15.013,15]hexadecan-12-one |
| Formula: | C25 H30 Cl N4 O5 S2 |
| Formal charge: | 1 |
| Formula weight: | 566.112 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H29ClN4O5S2/c26-19-9-11-21(32)22-23(19)36-25-28-37(34,35)17-8-10-20(31)18(14-17)24(33)29(12-2-1-3-13-30(22)25)16-6-4-15(27)5-7-16/h8-11,14-16H,1-7,12-13,27H2,(H2,31,32,33)/p+1/b28-25-/t15-,16+ |
| InChIKey | InChI | 1.06 | JSOIOCQUBZSCHE-KEGTYITRSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CC[C@H](CC1)N2CCCCC[n+]3c(N[S](=O)(=O)c4ccc(O)c(c4)C2=O)sc5c(Cl)ccc(O)c35 |
| SMILES | CACTVS | 3.385 | N[CH]1CC[CH](CC1)N2CCCCC[n+]3c(N[S](=O)(=O)c4ccc(O)c(c4)C2=O)sc5c(Cl)ccc(O)c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2cc1S(=O)(=O)Nc3[n+](c4c(ccc(c4s3)Cl)O)CCCCCN(C2=O)C5CCC(CC5)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2cc1S(=O)(=O)Nc3[n+](c4c(ccc(c4s3)Cl)O)CCCCCN(C2=O)C5CCC(CC5)N)O |
