AB6
Summary
| Name: | (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE |
| Formula: | C21 H44 N6 O9 |
| Formal charge: | 0 |
| Formula weight: | 524.609 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN |
| SMILES | CACTVS | 3.341 | NCCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O)[CH](O)CCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCCN)O)OC2C(C(C(C(O2)CO)O)O)N)N |
| InChI | InChI | 1.03 | InChI=1S/C21H44N6O9/c22-3-1-5-26-6-7-34-19-11(27-20(33)12(29)2-4-23)8-10(24)18(17(19)32)36-21-14(25)16(31)15(30)13(9-28)35-21/h10-19,21,26,28-32H,1-9,22-25H2,(H,27,33)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | MJKNCJCIMZKDAF-BORACOTDSA-N |
