BIRD-PRD_900075: N,N'-diacetyllactosediamine

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900075
• Status: Status: REF ONLY
• Name: N,N'-diacetyllactosediamine

BIRD information

• Type: Oligosaccharide / Glycan component

Details

• oligosaccharide

• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₁₈H₃₁N₅O₁₁ / Formula weight: 493.466

• Others: Type: saccharide

History

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

Details

SMILES

• ACDLabs 12.01: O(CCN=[N+]=[N-])C1OC(C(C(C1NC(C)=O)O)OC2C(NC(C)=O)C(O)C(C(O2)CO)O)CO
• CACTVS 3.385: CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[CH](OCCN=[N+]=[N-])O[CH]2CO
• OpenEye OEToolkits 2.0.7: CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OCCN=[N+]=[N-])CO)CO)O)O

SMILES CANONICAL

• CACTVS 3.385: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OCCN=[N+]=[N-])O[C@@H]2CO
• OpenEye OEToolkits 2.0.7: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)OCCN=[N+]=[N-])CO)CO)O)O

InChI

• InChI 1.03: InChI=1S/C18H31N5O11/c1-7(26)21-11-14(29)13(28)9(5-24)32-18(11)34-16-10(6-25)33-17(31-4-3-20-23-19)12(15(16)30)22-8(2)2 7/h9-18,24-25,28-30H,3-6H2,1-2H3,(H,21,26)(H,22,27)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18+/m1/s1

InChIKey

• InChI 1.03: YKVRUFHLKAPVGV-CHCRNKISSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-azidoethyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]-2-deoxy-beta-D-glucopyranoside
• OpenEye OEToolkits 2.0.7: ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-(2-azidoethoxy)-2-(hydroxymethyl )-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

PDB entries

Showing all 1 items

PDB-3nbe:
Clitocybe nebularis ricin B-like lectin (CNL) in complex with N,N'-diacetyllactosediamine