PRD_900075
Summary
| Name: | 2-azidoethyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]-2-deoxy-beta-D-glucopyranoside |
| Formula: | C18 H31 N5 O11 |
| Fomular weight: | 493.466 |
| Component type: | saccharide |
| Polymer sequences: | Z3Q, NGA |
| Non-polymer components: | |
| BIRD class: | Glycan component |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| ACDLabs | 12.01 | 2-azidoethyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]-2-deoxy-beta-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-(2-azidoethoxy)-2-(hydroxymethyl )-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(CCN=[N+]=[N-])C1OC(C(C(C1NC(C)=O)O)OC2C(NC(C)=O)C(O)C(C(O2)CO)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C18H31N5O11/c1-7(26)21-11-14(29)13(28)9(5-24)32-18(11)34-16-10(6-25)33-17(31-4-3-20-23-19)12(15(16)30)22-8(2)2 7/h9-18,24-25,28-30H,3-6H2,1-2H3,(H,21,26)(H,22,27)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | YKVRUFHLKAPVGV-CHCRNKISSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OCCN=[N+]=[N-])O[C@@H]2CO |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[CH](OCCN=[N+]=[N-])O[CH]2CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)OCCN=[N+]=[N-])CO)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OCCN=[N+]=[N-])CO)CO)O)O |
