5KV
Summary
| Name: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose |
| Synonyms: | 6-O-sulfo-N-sulfo-beta-D-glucosamine 2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose |
| Formula: | C6 H13 N O11 S2 |
| Formal charge: | 0 |
| Formula weight: | 339.298 Da |
| Component type: | D-saccharide, beta linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.9.2 | [(2R,3R,4R,5S,6R)-2,4,5-tris(oxidanyl)-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid |
| GMML | 1.0 | DGlcpNS[6S]b |
| GMML | 1.0 | N-sulfo-6-sulfo-b-D-glucopyranose |
| PDB-CARE | 1.0 | b-D-GlcpNSO36SO3 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(C(C(OC1COS(=O)(O)=O)O)NS(O)(=O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6-/m1/s1 |
| InChIKey | InChI | 1.03 | DQTRACMFIGDHSN-QZABAPFNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O |
