PRD_900026
Summary
| Name: | HEPARIN DISACCHARIDE I-S |
| Formula: | C12 H15 N O19 S3 |
| Fomular weight: | 573.438 |
| Component type: | saccharide |
| Polymer sequences: | SGN, UAP |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide with ring modification on monosaccharide components |
| Program | Version | Name |
| ACDLabs | 12.01 | 2-deoxy-4-O-(4-deoxy-2-O-sulfonato-alpha-L-threo-hex-4-enopyranuronosyl)-6-O-sulfonato-2-(sulfonatoamino)-alpha-D-gluco pyranose |
| OpenEye OEToolkits | 1.7.2 | (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-bis(oxidanyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-oxidanyl-3-su lfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]S(=O)(=O)OC2C(O)C=C(OC2OC1C(OC(O)C(NS([O-])(=O)=O)C1O)COS([O-])(=O)=O)C([O-])=O |
| InChI | InChI | 1.03 | InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20 )21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | LRPGJWKAYQRIAQ-GYBHJADLSA-J |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1O[C@H](CO[S]([O-])(=O)=O)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O[S]([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1N[S]([O-])(= O)=O |
| SMILES | CACTVS | 3.370 | O[CH]1O[CH](CO[S]([O-])(=O)=O)[CH](O[CH]2OC(=C[CH](O)[CH]2O[S]([O-])(=O)=O)C([O-])=O)[CH](O)[CH]1N[S]([O-])(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | 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)COS(=O)(=O)[O-])C(=O)[O -] |
| SMILES | OpenEye OEToolkits | 1.7.2 | C1=C(OC(C(C1O)OS(=O)(=O)[O-])OC2C(OC(C(C2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])C(=O)[O-] |
