ChemComp-JP9: (3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonooxy...

Basic information

• Entry: Database: PDB chemical components / ID: JP9
• Name: Name: (3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonooxy-hexane-1-sulfonic acid

Chemical information

Composition

Number of atoms: 32 / Formula weight: 324.2 / Formal charge: 0

Others

8q59

Type: non-polymer / PDB classification: HETAIN / Three letter code: JP9 / Model coordinates PDB-ID: 8Q59

History

Create component	Aug 8, 2023
Initial release	Oct 25, 2023

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

Details

SMILES

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

SMILES CANONICAL

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

InChI

• InChI 1.06: InChI=1S/C6H13O11PS/c7-3(1-17-18(11,12)13)5(9)6(10)4(8)2-19(14,15)16/h4-6,8-10H,1-2H2,(H2,11,12,13)(H,14,15,16)/t4-,5-,6-/m1/s1

InChIKey

• InChI 1.06: BXFAKMQEOMYBNM-HSUXUTPPSA-N

PDB entries

Showing all 1 items

PDB-8q59:
Crystal structure of metal-dependent class II sulfofructose phosphate aldolase from Yersinia aldovae in complex with sulfofructose phosphate (YaSqiA-Zn-SFP)