ChemComp-QWJ: 6-S-(prop-2-yn-1-yl)-6-thio-beta-D-glucopyranosyl 1-thio-beta-D-g...

Basic information

• Entry: Database: PDB chemical components / ID: QWJ
• Name: Name: 6-S-(prop-2-yn-1-yl)-6-thio-beta-D-glucopyranosyl 1-thio-beta-D-galactopyranoside

Chemical information

Composition

Formula: C₁₅H₂₄O₉S₂ / Number of atoms: 50 / Formula weight: 412.476 / Formal charge: 0

Others

6vc3

Type: non-polymer / PDB classification: HETAIN / Three letter code: QWJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VC3

History

Create component	Jan 8, 2020
Initial release	Oct 28, 2020

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

Details

SMILES

• ACDLabs 12.01: C1(C(O)C(C(OC1CO)SC2C(C(C(C(CSCC#C)O2)O)O)O)O)O
• CACTVS 3.385: OC[CH]1O[CH](S[CH]2O[CH](CSCC#C)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.7: C#CCSCC1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCC#C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• OpenEye OEToolkits 2.0.7: C#CCSC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C15H24O9S2/c1-2-3-25-5-7-9(18)11(20)13(22)15(24-7)26-14-12(21)10(19)8(17)6(4-16)23-14/h1,6-22H,3-5H2/t6-,7-,8+,9-,10+,11+,12-,13-,14+,15+/m1/s1

InChIKey

• InChI 1.03: VMLLJSJIKUKSIE-PHOFNFIUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 6-S-(prop-2-yn-1-yl)-6-thio-beta-D-glucopyranosyl 1-thio-beta-D-galactopyranoside
• OpenEye OEToolkits 2.0.7: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-tris(oxidanyl)-6-(prop-2-ynylsulfanylmethyl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol

PDB entries

Showing all 1 items

PDB-6vc3:
Peanut lectin complexed with S-beta-D-thiogalactopyranosyl 6-deoxy-6-S-propynyl-beta-D-glucopyranoside (STG)