ChemComp-CWI: [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] ...

Basic information

• Entry: Database: PDB chemical components / ID: CWI
• Name: Name: [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate

Chemical information

Composition

Formula: C₁₀H₂₅O₁₈P₃ / Number of atoms: 56 / Formula weight: 526.216 / Formal charge: 0

Others

7qh9

Type: non-polymer / PDB classification: HETAIN / Three letter code: CWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QH9

History

Create component	Dec 14, 2021
Modify descriptor	Aug 22, 2022
Initial release	May 10, 2023

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

Details

SMILES

• CACTVS 3.385: O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
• OpenEye OEToolkits 2.0.7: C(C(C(C(COP(=O)(O)OCC(C(C(COP(=O)(O)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)CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
• OpenEye OEToolkits 2.0.7: C([C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O)O)O)O)OP(=O)(O)O

InChI

• InChI 1.06: InChI=1S/C10H25O18P3/c11-5(1-25-29(17,18)19)9(15)7(13)3-27-31(23,24)28-4-8(14)10(16)6(12)2-26-30(20,21)22/h5-16H,1-4H2,(H,23,24)(H2,17,18,19)(H2,20,21,22)/t5-,6+,7+,8-,9-,10+

InChIKey

• InChI 1.06: WSKFFGXJZASWLI-UXAOAXNSSA-N

PDB entries

Showing all 1 items

PDB-7qh9:
TarM(Se)_G117R-4RboP