R7Y
Summary
| Name: | (1S,2S,3R,4S,6R)-3-{[2-(acetylamino)-6-amino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl]oxy}-4,6-diamino-2-hydroxycycloh exyl 3-amino-3-deoxy-alpha-D-glucopyranoside |
| Synonyms: | acetylated-tobramycin |
| Formula: | C20 H39 N5 O10 |
| Formal charge: | 0 |
| Formula weight: | 509.551 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3R,4S,6R)-3-{[2-(acetylamino)-6-amino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl]oxy}-4,6-diamino-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{R},3~{R},5~{S},6~{R})-6-(aminomethyl)-2-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-5-oxidanyl-oxan-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NC1CC(C(OC1OC2C(N)CC(C(C2O)OC3OC(CO)C(O)C(C3O)N)N)CN)O |
| InChI | InChI | 1.03 | InChI=1S/C20H39N5O10/c1-6(27)25-9-3-10(28)11(4-21)32-19(9)34-17-7(22)2-8(23)18(16(17)31)35-20-15(30)13(24)14(29)12(5-26)33-20/h7-20,26,28-31H,2-5,21-24H2,1H3,(H,25,27)/t7-,8+,9+,10-,11+,12+,13-,14+,15+,16-,17+,18-,19+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | DMDYSSAQCCMAGB-VMNCQBCKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1C[C@H](O)[C@@H](CN)O[C@@H]1O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1C[CH](O)[CH](CN)O[CH]1O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1C[C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)CN)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1CC(C(OC1OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)CN)O |
