A1ILF
Summary
| Name: | (3Z)-18-(4-aminocyclohexyl)-21-[4-(4-amino-1-piperidyl)-1-piperidyl]-7-chloro-10-hydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one |
| Formula: | C34 H47 Cl N8 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 731.371 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/C34H47ClN8O4S2/c35-28-8-9-29(44)30-31(28)48-34-39-49(46,47)26-20-27(32(38-21-26)41-18-12-24(13-19-41)40-16-10-23(37)11-17-40)33(45)42(14-2-1-3-15-43(30)34)25-6-4-22(36)5-7-25/h8-9,20-25,44H,1-7,10-19,36-37H2/b39-34-/t22-,25+ |
| InChIKey | InChI | 1.06 | PKUPVZWDQHHGMT-QRTWJNNPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CC[C@H](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N5CC[C@@H](CC5)N6CC[C@H](N)CC6)c(c4)C2=O)Sc7c(Cl)ccc(O)c37 |
| SMILES | CACTVS | 3.385 | N[CH]1CC[CH](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N5CC[CH](CC5)N6CC[CH](N)CC6)c(c4)C2=O)Sc7c(Cl)ccc(O)c37 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1O)N\3CCCCCN(C(=O)c4cc(cnc4N5CCC(CC5)N6CCC(CC6)N)S(=O)(=O)/N=C3\S2)C7CCC(CC7)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1O)N3CCCCCN(C(=O)c4cc(cnc4N5CCC(CC5)N6CCC(CC6)N)S(=O)(=O)N=C3S2)C7CCC(CC7)N)Cl |
