ChemComp-LSM: dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-glucopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: LSM
• Name: Name: dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-glucopyranoside; Synonyms: DODECYL-BETA-D-SELENOMALTOSIDE

Chemical information

Composition

Formula: C₂₄H₄₆O₁₀Se / Number of atoms: 81 / Formula weight: 573.576 / Formal charge: 0

Others

3b29

Type: D-SACCHARIDE / PDB classification: ATOMS / Three letter code: LSM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B29

History

Create component	Aug 9, 2011
Modify atom id	Sep 6, 2011
Modify atom id	Sep 7, 2011
Modify synonyms	Jun 5, 2020

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

Details

SMILES

• ACDLabs 12.01: O(C1C(OC([Se]CCCCCCCCCCCC)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO
• CACTVS 3.370: CCCCCCCCCCCC[Se][CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.7.2: CCCCCCCCCCCC[Se]C1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.370: CCCCCCCCCCCC[Se][C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• OpenEye OEToolkits 1.7.2: CCCCCCCCCCCC[Se][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C24H46O10Se/c1-2-3-4-5-6-7-8-9-10-11-12-35-24-21(31)19(29)22(16(14-26)33-24)34-23-20(30)18(28)17(27)15(13-25)32-23/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24+/m1/s1

InChIKey

• InChI 1.03: MEIBWTYMLPEGMV-ALYNCGSASA-N

SYSTEMATIC NAME

• ACDLabs 12.01: dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-glucopyranoside
• OpenEye OEToolkits 1.7.2: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-dodecylselanyl-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PDB entries

Showing all 2 items

PDB-3b29:
Human leukotriene C4 synthase in complex with dodecyl-beta-D-selenomaltoside

PDB-4il4:
The pentameric ligand-gated ion channel GLIC in complex with Se-DDM