8I5
Summary
| Name: | 3N methyl nemycin B |
| Formula: | C24 H48 N6 O13 |
| Formal charge: | 0 |
| Formula weight: | 628.67 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{R},5~{S},6~{R})-2-(aminomethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S})-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4-azanyl-6-(methylamino)-3-oxidanyl-cyclohexyl]oxy-5-azanyl-oxane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H48N6O13/c1-30-7-2-6(27)13(32)21(19(7)41-22-11(28)16(35)14(33)8(3-25)38-22)43-24-18(37)20(10(5-31)40-24)42-23-12(29)17(36)15(34)9(4-26)39-23/h6-24,30-37H,2-5,25-29H2,1H3/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+/m1/s1 |
| InChIKey | InChI | 1.06 | FCJYTWXMZQXWFB-HGRVKHENSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@@H]3N)[C@H]2O)[C@@H]1O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]4N |
| SMILES | CACTVS | 3.385 | CN[CH]1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O)[CH]1O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC1CC(C(C(C1OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N |
