ChemComp-IDU: 2-O-sulfo-beta-L-altropyranuronic acid

Basic information

• Entry: Database: PDB chemical components / ID: IDU
• Name: Name: 2-O-sulfo-beta-L-altropyranuronic acid; Synonyms: 2-O-sulfo-beta-L-altruronic acid; 2-O-sulfo-L-altruronic acid; 2-O-sulfo-altruronic acid

Chemical information

Composition

Formula: C₆H₁₀O₁₀S / Number of atoms: 27 / Formula weight: 274.203 / Formal charge: 0

Others

1fq9

3MK

Type: L-saccharide, beta linking / PDB classification: ATOMS / Three letter code: IDU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1FQ9 / Parent comp.: 3MK

History

Create component	Jul 8, 1999
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(O)C1OC(O)C(OS(=O)(=O)O)C(O)C1O
• CACTVS 3.370: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
• OpenEye OEToolkits 1.7.0: C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O

SMILES CANONICAL

• CACTVS 3.370: O[C@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
• OpenEye OEToolkits 1.7.0: [C@@H]1([C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O

InChI

• InChI 1.03: 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+/m1/s1

InChIKey

• InChI 1.03: COJBCAMFZDFGFK-TVSWGBMESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-O-sulfo-beta-L-altropyranuronic acid
• OpenEye OEToolkits 1.7.0: (2R,3R,4S,5R,6S)-3,4,6-trihydroxy-5-sulfooxy-oxane-2-carboxylic acid

PDB entries

Showing all 4 items

PDB-8xur:
BA.2.86 Spike Trimer in complex with heparan sulfate

PDB-8xus:
JN.1 Spike Trimer in complex with heparan sulfate

PDB-8xut:
XBB.1.5 Spike Trimer in complex with heparan sulfate

PDB-8xuu:
BA.2.86-T356K Spike Trimer in complex with heparan sulfate (Local refinement)