PRD_900080
Summary
| Name: | 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acety lamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose |
| Formula: | C33 H59 N4 O20 |
| Fomular weight: | 831.836 |
| Component type: | saccharide |
| Polymer sequences: | NAG, NAG, NAG, TMX |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| ACDLabs | 12.01 | 2-deoxy-2-(trimethylazaniumyl)-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(ace tylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-ac etamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-2-(hydroxymethyl )-4-oxidanyl-oxan-3-yl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-trim ethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(OC(C(C(C1NC(=O)C)O)OC2C(C(C(C(CO)O2)OC3OC(C(C(C3NC(C)=O)O)OC4OC(C(C(C4[N+](C)(C)C)O)O)CO)CO)O)NC(C)=O)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C33H58N4O20/c1-11(42)34-18-23(46)27(15(8-39)51-30(18)50)55-31-19(35-12(2)43)24(47)28(16(9-40)53-31)56-32-20(36 -13(3)44)25(48)29(17(10-41)54-32)57-33-21(37(4,5)6)26(49)22(45)14(7-38)52-33/h14-33,38-41,45-50H,7-10H2,1-6H3,(H2-,34,35 ,36,42,43,44)/p+1/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+/m1/s1 |
| InChIKey | InChI | 1.03 | WQUCMKJYZLSZGP-NDKNBMRYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H ](O)[C@H]4[N+](C)(C)C)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4[N+](C)(C)C) [CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3 )CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[N+](C)(C)C)O)NC(=O)C)O)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)[N+](C)(C)C)O)NC(=O)C)O)NC(=O)C)O |
