PRD_900019

N-acetyl-alpha-lactosamine

Created: 2020-05-08
Last modified:  2020-07-29

PRD_900019 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4Q26.

Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count10
Bond Count52
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-acetyl-alpha-lactosamine
Systematic Name (OpenEye OEToolkits)N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy -oxan-3-yl]ethanamide
FormulaC14 H25 N O11
Molecular Weight383.348
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(OC2O)CO)C
SMILESCACTVS3.341CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O
SMILESOpenEye OEToolkits1.5.0CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O
Canonical SMILESCACTVS3.341 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
InChIInChI1.03 InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2 ,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14+/m1/s1
InChIKeyInChI1.03 KFEUJDWYNGMDBV-RCBHQUQDSA-N

Drug Info: DrugBank

DrugBank IDDB03618 
Name2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose
Groups experimental
Synonyms2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose

Related Resource References

Resource NameReference
PubChem 656944
ChEMBL CHEMBL1234750
ChEBI CHEBI:44331
CCDC/CSD ACLACT