ChemComp-SN5: 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose

Basic information

• Entry: Database: PDB chemical components / ID: SN5
• Name: Name: 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose; Synonyms: N-ethanethioyl-beta-D-glucosamine; 2-deoxy-2-(ethanethioylamino)-beta-D-glucose

Chemical information

Composition

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

Others

2wk2

GCS

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: SN5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WK2 / Parent comp.: GCS

History

Create component	Jun 4, 2009
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	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 / Brenda / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: S=C(NC1C(O)C(O)C(OC1O)CO)C
• CACTVS 3.352: CC(=S)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
• OpenEye OEToolkits 1.6.1: CC(=S)NC1C(C(C(OC1O)CO)O)O

SMILES CANONICAL

• CACTVS 3.352: CC(=S)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 1.6.1: CC(=S)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

InChI

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

InChIKey

• InChI 1.03: BIHKKHHUWVSGSD-FMDGEEDCSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose
• OpenEye OEToolkits 1.6.1: N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide

PDB entries

Showing all 2 items

PDB-2wly:
Chitinase A from Serratia marcescens ATCC990 in complex with Chitotrio-thiazoline.

PDB-5df0:
Crystal structure of AcMNPV Chitinase A in complex WITH CHITOTRIO-THIAZOLINE DITHIOAMIDE