IS1
Summary
| Name: | 3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium |
| Synonyms: | 3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxoprop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridinium |
| Formula: | C29 H38 N3 O6 |
| Formal charge: | 1 |
| Formula weight: | 524.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium |
| OpenEye OEToolkits | 1.5.0 | (E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-N-[4-[1-(phenylcarbonyl)piperidin-4-yl]butyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccccc1)N2CCC(CC2)CCCCNC(=O)\C=C\c3ccc[n+](c3)C4OC(C(O)C4O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(/C=C/C(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2 |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH]([CH](O)[CH]1O)[n+]2cccc(C=CC(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)\C=C\c3ccc[n+](c3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3ccc[n+](c3)C4C(C(C(O4)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H37N3O6/c33-20-24-26(35)27(36)29(38-24)32-16-6-8-22(19-32)11-12-25(34)30-15-5-4-7-21-13-17-31(18-14-21)28(37)23-9-2-1-3-10-23/h1-3,6,8-12,16,19,21,24,26-27,29,33,35-36H,4-5,7,13-15,17-18,20H2/p+1/b12-11+/t24-,26-,27-,29-/m1/s1 |
| InChIKey | InChI | 1.03 | NQSRPUVKZPKDIV-NNOPKNNOSA-O |
