PRD_900067

3'-sialyl-N-acetyllactosamine

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

PRD_900067 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5BNP.

Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count16
Bond Count90
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Name3'-sialyl-N-acetyllactosamine
Systematic Name (OpenEye OEToolkits)(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido -2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R}, 2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
FormulaC25 H42 N2 O19
Molecular Weight674.603
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O)=O)[CH]2O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)O
Canonical SMILESCACTVS3.385 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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O
InChIInChI1.06 InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1
InChIKeyInChI1.06 GVXWGQLSDZJHFY-SDJLXEQRSA-N

Related Resource References

Resource NameReference
PubChem 44611401
ChEBI CHEBI:71612