PRD_900067
Summary
| Name: | (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-gal actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose |
| Formula: | C25 H42 N2 O19 |
| Fomular weight: | 674.603 |
| Component type: | saccharide |
| Polymer sequences: | NAG, GAL, SIA |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido -2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R}, 2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | GVXWGQLSDZJHFY-SDJLXEQRSA-N |
| 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](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[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](O[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O)=O)[CH]2O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)O |
