ChemComp-TGJ: 1-deoxy-L-tagatose

Basic information

• Entry: Database: PDB chemical components / ID: TGJ
• Name: Name: 1-deoxy-L-tagatose

Chemical information

Composition

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

Others

4ytr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TGJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YTR

History

Create component	Mar 27, 2015
Initial release	Mar 23, 2016

• External links: UniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: CC(C(C(O)C(CO)O)O)=O
• CACTVS 3.385: CC(=O)[CH](O)[CH](O)[CH](O)CO
• OpenEye OEToolkits 1.9.2: CC(=O)C(C(C(CO)O)O)O

SMILES CANONICAL

• CACTVS 3.385: CC(=O)[C@H](O)[C@H](O)[C@@H](O)CO
• OpenEye OEToolkits 1.9.2: CC(=O)[C@@H]([C@@H]([C@H](CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+/m0/s1

InChIKey

• InChI 1.03: IXDZFGATLNCIOI-HCWXCVPCSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-deoxy-L-tagatose
• OpenEye OEToolkits 1.9.2: (3R,4R,5S)-3,4,5,6-tetrakis(oxidanyl)hexan-2-one

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