PRD_900094
Summary
| Name: | HEPARIN DISACCHARIDE III-S |
| Formula: | C12 H16 N O16 S2 |
| Fomular weight: | 494.383 |
| Component type: | saccharide |
| Polymer sequences: | GNS, UAP |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide with ring modification on monosaccharide components |
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3R,4S)-2-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)tetrahydro-2H-pyran-3-yl]oxy}-4-hydro xy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxy -5,6-dihydro-4H-pyran-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]S(=O)(=O)OC2C(O)C=C(OC2OC1C(OC(O)C(NS([O-])(=O)=O)C1O)CO)C([O-])=O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@H](O)[C@H](N[S]([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O[S]([O-])(=O)=O)C([O-])=O |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH](O)[CH](N[S]([O-])(=O)=O)[CH](O)[CH]1O[CH]2OC(=C[CH](O)[CH]2O[S]([O-])(=O)=O)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=C(OC(C(C1O)OS(=O)(=O)[O-])OC2C(OC(C(C2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5- 9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | GSYQGRODWXMUOO-GYBHJADLSA-K |
