PRD_900120

Lewis X antigen, alpha anomer

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

PRD_900120 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1SL6.

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count15
Bond Count73
Aromatic Bond Count0
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Chemical Component Summary

NameLewis X antigen, alpha anomer
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris (oxidanyl)oxan-2-yl]oxy-4-[(2~{R},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
FormulaC20 H35 N O15
Molecular Weight529.49
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1O[CH](O[CH]2[CH](NC(C)=O)[CH](O)O[CH](CO)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[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)O)CO)O)NC(=O)C)O)O)O
Canonical SMILESCACTVS3.385 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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)CO)O)NC(=O)C)O)O)O
InChIInChI1.06 InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18-,19-,20-/m0/s1
InChIKeyInChI1.06 HBBOZFUQJDYASD-QNTOMPQOSA-N

Related Resource References

Resource NameReference
PubChem 5288361
ChEBI CHEBI:151557