ChemComp-1DS: 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: 1DS
• Name: Name: 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside

Chemical information

Composition

Formula: C₂₂H₄₀O₁₂ / Number of atoms: 74 / Formula weight: 496.546 / Formal charge: 0

Others

4hyt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1DS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HYT

History

Create component	Nov 16, 2012
Initial release	Jun 26, 2013

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Details

SMILES

• ACDLabs 12.01: O=C(OCC2(OC1OC(CO)C(O)C(O)C1O)OC(C(O)C2O)CO)CCCCCCCCC
• CACTVS 3.370: CCCCCCCCCC(=O)OC[C]1(O[CH](CO)[CH](O)[CH]1O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
• OpenEye OEToolkits 1.7.6: CCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.370: CCCCCCCCCC(=O)OC[C@]1(O[C@H](CO)[C@H](O)[C@@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O
• OpenEye OEToolkits 1.7.6: CCCCCCCCCC(=O)OC[C@@]1([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-12-22(20(30)17(27)14(11-24)33-22)34-21-19(29)18(28)16(26)13(10-23)32-21/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17+,18-,19-,20+,21+,22+/m1/s1

InChIKey

• InChI 1.03: DSDLUVQAJPJFTK-AJFJJNJGSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside
• OpenEye OEToolkits 1.7.6: [(2S,3S,4R,5R)-5-(hydroxymethyl)-2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl decanoate

PDB entries

Showing all 2 items

PDB-4hyt:
Na,K-ATPase in the E2P state with bound ouabain and Mg2+ in the cation-binding site

PDB-7qtv:
Beryllium fluoride form of the Na+,K+-ATPase (E2-BeFx)