3LJ
Summary
| Name: | 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose |
| Synonyms: | N-acetyl-6-O-sulfo-alpha-D-glucosamine 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucose; 2-amino-2-deoxy-6-O-sulfo-D-glucose; 2-amino-2-deoxy-6-O-sulfo-glucose |
| Formula: | C6 H13 N O8 S |
| Formal charge: | 0 |
| Formula weight: | 259.234 Da |
| Component type: | D-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R,6S)-5-azanyl-3,4,6-tris(oxidanyl)oxan-2-yl]methyl hydrogen sulfate |
| GMML | 1.0 | DGlcpN[6S]a |
| GMML | 1.0 | 6-sulfo-a-D-glucopyranose-osamine |
| PDB-CARE | 1.0 | a-D-GlcpN6SO3 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)OCC1OC(O)C(N)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | MTDHILKWIRSIHB-UKFBFLRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O |
