ChemComp-JLT: 3,7-anhydro-1,2,8-trideoxy-1,8-diphosphono-D-glycero-D-gulo-octitol

Basic information

• Entry: Database: PDB chemical components / ID: JLT
• Name: Name: 3,7-anhydro-1,2,8-trideoxy-1,8-diphosphono-D-glycero-D-gulo-octitol; Synonyms: [(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-(2-phosphonoethyl)oxan-2-yl]methylphosphonic acid

Chemical information

Composition

Formula: C₈H₁₈O₁₀P₂ / Number of atoms: 38 / Formula weight: 336.17 / Formal charge: 0

Others

6qzg

Type: D-saccharide / PDB classification: ATOMS / Three letter code: JLT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QZG

History

Create component	Mar 11, 2019
Initial release	Apr 1, 2020
Other modification	Jul 3, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020

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

Details

SMILES

• CACTVS 3.385: O[CH]1[CH](O)[CH](CC[P](O)(O)=O)O[CH](C[P](O)(O)=O)[CH]1O
• OpenEye OEToolkits 2.0.7: C(CP(=O)(O)O)C1C(C(C(C(O1)CP(=O)(O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@@H]1[C@@H](O)[C@H](CC[P](O)(O)=O)O[C@H](C[P](O)(O)=O)[C@H]1O
• OpenEye OEToolkits 2.0.7: C(CP(=O)(O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CP(=O)(O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C8H18O10P2/c9-6-4(1-2-19(12,13)14)18-5(3-20(15,16)17)7(10)8(6)11/h4-11H,1-3H2,(H2,12,13,14)(H2,15,16,17)/t4-,5+,6-,7+,8+/m0/s1

InChIKey

• InChI 1.03: BSBIMNCSLGLJLO-BZCSJUTBSA-N

PDB entries

Showing all 1 items

PDB-6qzg:
Beta-glucose 1,6-bisphosphonate bound to wild type beta-phosphoglucomutse in an open conformation.