ChemComp-BBK: 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose

Basic information

• Entry: Database: PDB chemical components / ID: BBK
• Name: Name: 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose; Synonyms: 2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose; 2-acetamido-2-deoxy-5-thio-alpha-D-galactose

Chemical information

Composition

Formula: C₈H₁₅NO₅S / Number of atoms: 30 / Formula weight: 237.273 / Formal charge: 0

Others

4d0z

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: BBK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D0Z

History

Create component	Apr 30, 2014
Initial release	May 28, 2014
Other modification	Apr 17, 2018
Other modification	Jul 3, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify linking type	Jul 17, 2020

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

Details

SMILES

• ACDLabs 12.01: C1(O)C(C(O)C(C(S1)CO)O)NC(C)=O
• CACTVS 3.385: CC(=O)N[CH]1[CH](O)S[CH](CO)[CH](O)[CH]1O
• OpenEye OEToolkits 1.7.6: CC(=O)NC1C(C(C(SC1O)CO)O)O

SMILES CANONICAL

• CACTVS 3.385: CC(=O)N[C@H]1[C@@H](O)S[C@H](CO)[C@H](O)[C@@H]1O
• OpenEye OEToolkits 1.7.6: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](S[C@@H]1O)CO)O)O

InChI

• InChI 1.03: InChI=1S/C8H15NO5S/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1

InChIKey

• InChI 1.03: DYCCLPFFILCZGU-CBQIKETKSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose
• OpenEye OEToolkits 1.7.6: N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)thian-3-yl]ethanamide

PDB entries

Showing all 2 items

PDB-4d0z:
GalNAc-T2 crystal soaked with UDP-5SGalNAc, mEA2 and manganese (Higher resolution dataset)

PDB-4d11:
GalNAc-T2 crystal soaked with UDP-5SGalNAc, mEA2 peptide and manganese (Lower resolution dataset)