ChemComp-U8W: (2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hex...

Basic information

• Entry: Database: PDB chemical components / ID: U8W
• Name: Name: (2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid

Chemical information

Composition

Formula: C₆H₁₅O₁₁PS / Number of atoms: 34 / Formula weight: 326.215 / Formal charge: 0

Others

7ne2

Type: non-polymer / PDB classification: HETAIN / Three letter code: U8W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NE2

History

Create component	Feb 3, 2021
Initial release	Apr 14, 2021

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

Details

SMILES

• CACTVS 3.385: O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C[S](O)(=O)=O
• OpenEye OEToolkits 2.0.7: C(C(C(C(C(CS(=O)(=O)O)O)O)O)O)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[S](O)(=O)=O
• OpenEye OEToolkits 2.0.7: C([C@H]([C@H]([C@@H](C(COP(=O)(O)O)O)O)O)O)S(=O)(=O)O

InChI

• InChI 1.03: InChI=1S/C6H15O11PS/c7-3(1-17-18(11,12)13)5(9)6(10)4(8)2-19(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H,14,15,16)/t3-,4+,5+,6+/m0/s1

InChIKey

• InChI 1.03: VHZSENSKSCIIQU-SLPGGIOYSA-N

PDB entries

Showing all 1 items

PDB-7ne2:
Crystal structure of class I SFP aldolase YihT from Salmonella enterica with SFP/ DHAP (Schiff base complex with active site Lys193)