 |
Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.
IDX : Summary
Code 
|
IDX
|
One-letter code
|
X
|
Molecule name
|
2-O-sulfo-alpha-L-gulopyranuronic acid
|
Systematic names
|
|
Formula
|
C6 H10 O10 S
|
Formal charge
|
0
|
Molecular weight
|
274.203 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O |
|
SMILES
|
CACTVS |
3.341 |
O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O |
|
Canonical SMILES
|
CACTVS |
3.341 |
O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O[S](O)(=O)=O)C(O)=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
[C@@H]1([C@@H]([C@@H](O[C@H]([C@H]1OS(=O)(=O)O)O)C(=O)O)O)O |
|
IUPAC InChI | InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4-,6+/m0/s1 |
IUPAC InChI key | COJBCAMFZDFGFK-QIUUJYRFSA-N |
|
wwPDB Information |
Atom count
|
27 (17 without Hydrogen)
|
Polymer type
|
Saccharide
|
Type description
|
L-saccharide, alpha linking
|
Type code
|
ATOMS
|
Is modified
|
Yes
|
Standard parent
|
LGU
|
Defined at
|
2008-06-13
|
Last modified at
|
2020-07-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
Protein Data Bank 
