AB9
Summary
| Name: | (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE |
| Formula: | C20 H43 N7 O8 |
| Formal charge: | 0 |
| Formula weight: | 509.598 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-2-{2-[(2-aminoethyl)amino]ethoxy}-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-2-[2-(2-aminoethylamino)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)CN)C(O)C2OCCNCCN)C(O)CCN |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[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 | NCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CN)[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)OCCNCCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCN)O)OC2C(C(C(C(O2)CN)O)O)N)N |
| InChI | InChI | 1.03 | InChI=1S/C20H43N7O8/c21-2-1-11(28)19(32)27-10-7-9(24)17(16(31)18(10)33-6-5-26-4-3-22)35-20-13(25)15(30)14(29)12(8-23)34-20/h9-18,20,26,28-31H,1-8,21-25H2,(H,27,32)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | OGRDTONULPXNRP-HSDDYVLRSA-N |
