PRD_900128

Blood group A Lewis Y antigen, alpha anomer

Created: 2020-06-22
Last modified:  2020-07-29

PRD_900128 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5ELE.

Chemical Details

Formal Charge0
Atom Count118
Chiral Atom Count25
Bond Count122
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameBlood group A Lewis Y antigen, alpha anomer
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido -2-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-oxan-3-yl]ox y-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-4-yl]o xy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
FormulaC34 H58 N2 O24
Molecular Weight878.823
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1O[CH](O[CH]2[CH](O[CH](CO)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)O[CH]4[CH](CO)O[CH](O)[CH](NC(C)=O)[CH]4O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)OC5C(C(C(C(O5)C)O)O)O)CO)O)NC(=O)C)O)O)O
Canonical SMILESCACTVS3.385 C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)NC(=O)C)O)O)O
InChIInChI1.06 InChI=1S/C34H58N2O24/c1-8-17(42)22(47)24(49)32(52-8)58-27-16(36-11(4)41)30(51)54-14(7-39)26(27)57-34-29(60-33-25(50)23(48)18(43)9(2)53-33)28(20(45)13(6-38)56-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,33-,34-/m0/s1
InChIKeyInChI1.06 NHIFBPDKRQCTIX-AKJVMPPDSA-N