ChemComp-TGK: 1-deoxy-beta-L-tagatopyranose

Basic information

• Entry: Database: PDB chemical components / ID: TGK
• Name: Name: 1-deoxy-beta-L-tagatopyranose; Synonyms: 1-deoxy-beta-L-tagatose; 1-deoxy-L-tagatose; 1-deoxy-tagatose

Chemical information

Composition

Formula: C₆H₁₂O₅ / Number of atoms: 23 / Formula weight: 164.156 / Formal charge: 0

Others

4ytr

Type: L-saccharide, beta linking / PDB classification: ATOMS / Three letter code: TGK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YTR

History

Create component	Mar 27, 2015
Initial release	Mar 23, 2016
Other modification	Jul 3, 2020
Modify synonyms	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

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

Details

SMILES

• ACDLabs 12.01: C1(C(C(C(CO1)O)O)O)(C)O
• CACTVS 3.385: C[C]1(O)OC[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.9.2: CC1(C(C(C(CO1)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O
• OpenEye OEToolkits 1.9.2: C[C@]1([C@@H]([C@@H]([C@H](CO1)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C6H12O5/c1-6(10)5(9)4(8)3(7)2-11-6/h3-5,7-10H,2H2,1H3/t3-,4+,5+,6-/m0/s1

InChIKey

• InChI 1.03: YLWWLYACYNLGLT-KCDKBNATSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-deoxy-beta-L-tagatopyranose
• OpenEye OEToolkits 1.9.2: (2S,3R,4R,5S)-2-methyloxane-2,3,4,5-tetrol

IUPAC CARBOHYDRATE SYMBOL

• PDB-CARE 1.0: b-L-1-deoxy-Tagp

PDB entries

Showing all 2 items

PDB-4ytr:
Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 1-deoxy L-tagatose

PDB-5j8l:
Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 1-deoxy L-tagatose, using a crystal grown in microgravity