ChemComp-BQZ: galactinol

Basic information

• Entry: Database: PDB chemical components / ID: BQZ
• Name: Name: galactinol

Chemical information

Composition

Formula: C₁₂H₂₂O₁₁ / Number of atoms: 45 / Formula weight: 342.296 / Formal charge: 0

Others

6eq8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BQZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EQ8

History

Create component	Oct 12, 2017
Other modification	Feb 27, 2018
Initial release	Apr 18, 2018

• External links: UniChem / ChemSpider / ChEBI / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem_TPharma / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.6: C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• OpenEye OEToolkits 2.0.6: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1

InChIKey

• InChI 1.03: VCWMRQDBPZKXKG-DXNLKLAMSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: (1~{S},2~{R},4~{S},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

PDB entries

Showing all 2 items

PDB-6eq8:
Structure of the periplasmic binding protein (PBP) MelB (Atu4661) in complex with galactinol from agrobacterium fabrum C58

PDB-7exh:
Crystal structure of D383A mutant from Arabidopsis thaliana complexed with Galactinol.