DVM
Summary
| Name: | acetylsisomicin |
| Synonyms: | N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide |
| Formula: | C21 H39 N5 O8 |
| Formal charge: | 0 |
| Formula weight: | 489.563 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-[[(2~{S},3~{R})-6-(aminomethyl)-3-azanyl-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-5-azanyl-4-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(OCC(C(C1O)NC)(O)C)OC2C(CC(C(C2O)OC3C(N)CC=C(CN)O3)NC(=O)C)N |
| InChI | InChI | 1.03 | InChI=1S/C21H39N5O8/c1-9(27)26-13-6-12(24)16(33-20-15(29)18(25-3)21(2,30)8-31-20)14(28)17(13)34-19-11(23)5-4-10(7-22)32-19/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | OBNIYNLDNPJJOU-IMHCYBRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](NC(C)=O)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O |
| SMILES | CACTVS | 3.385 | CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](NC(C)=O)[CH](O[CH]3OC(=CC[CH]3N)CN)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@H](CC=C(O2)CN)N)O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC1CC(C(C(C1OC2C(CC=C(O2)CN)N)O)OC3C(C(C(CO3)(C)O)NC)O)N |
