ILA
Summary
| Name: | N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE |
| Formula: | C16 H26 N8 O6 S |
| Formal charge: | 0 |
| Formula weight: | 458.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-deoxy-5'-[(L-isoleucylsulfamoyl)amino]adenosine |
| OpenEye OEToolkits | 1.5.0 | (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfamoyl]-3-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | XVTRBLLRODNOJV-VBJYJYTRSA-N |
