ChemComp-TNX: 1,5-anhydro-2-deoxy-2-(ethanethioylamino)-D-arabino-hex-1-enitol

Basic information

• Entry: Database: PDB chemical components / ID: TNX
• Name: Name: 1,5-anhydro-2-deoxy-2-(ethanethioylamino)-D-arabino-hex-1-enitol; Synonyms: N-[(2R,3S,4R)-2-(hydroxymethyl)-3,4-bis(oxidanyl)-3,4-dihydro-2H-pyran-5-yl]ethanethioamide; N-thioacetyl-D-glucal

Chemical information

Composition

Formula: C₈H₁₃NO₄S / Number of atoms: 27 / Formula weight: 219.258 / Formal charge: 0

Others

5fcz

Type: D-saccharide / PDB classification: ATOMS / Three letter code: TNX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FCZ

History

Create component	Dec 18, 2015
Initial release	Oct 26, 2016
Other modification	Apr 11, 2020
Modify synonyms	Jun 29, 2020
Other modification	Jul 3, 2020
Modify synonyms	Jul 17, 2020
Modify component atom id	Jul 17, 2020

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Details

SMILES

• ACDLabs 12.01: C=1OC(C(C(C=1NC(=S)C)O)O)CO
• CACTVS 3.385: CC(=S)NC1=CO[CH](CO)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.7: CC(=S)NC1=COC(C(C1O)O)CO

SMILES CANONICAL

• CACTVS 3.385: CC(=S)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 2.0.7: CC(=S)NC1=CO[C@@H]([C@H]([C@@H]1O)O)CO

InChI

• InChI 1.03: InChI=1S/C8H13NO4S/c1-4(14)9-5-3-13-6(2-10)8(12)7(5)11/h3,6-8,10-12H,2H2,1H3,(H,9,14)/t6-,7-,8-/m1/s1

InChIKey

• InChI 1.03: VWPHMQQBRGEPGS-BWZBUEFSSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1,5-anhydro-2-deoxy-2-(ethanethioylamino)-D-arabino-hex-1-enitol
• OpenEye OEToolkits 2.0.7: ~{N}-[(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-3,4-bis(oxidanyl)-3,4-dihydro-2~{H}-pyran-5-yl]ethanethioamide

PDB entries

Showing all 1 items

PDB-5fcz:
Streptomyces plicatus N-acetyl-beta-hexosaminidase in complex with Thio-NAglucal (TNX)