PRD_900054

Lewis Y antigen, beta anomer

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

PRD_900054 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4GWI.

Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count20
Bond Count94
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameLewis Y antigen, beta anomer
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-[(2~{S}, 3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-[(2~{S},3~{S},4~{R} ,5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-3-yl]ethanamide
FormulaC26 H45 N O19
Molecular Weight675.631
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(C(OC1C(O)C(O)C(O)C(O1)C)C(O)C(O)C(O2)CO)OC3C(C(C(OC3CO)O)NC(C)=O)OC4C(C(O)C(O)C(C)O4)O
SMILESCACTVS3.385C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](CO)O[CH](O)[CH](NC(C)=O)[CH]3O[CH]4O[CH](C)[CH](O)[CH](O)[CH]4 O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)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](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]4O[C@ @H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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)O[C@H] 4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O)NC(=O)C)O)O)O
InChIInChI1.03 InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-2 8)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+ ,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1
InChIKeyInChI1.03 SRHNADOZAAWYLV-XLMUYGLTSA-N

Related Resource References

Resource NameReference
PubChem 45266908
ChEBI CHEBI:59045