PRD_900133

Blood group A H type 2 antigen, alpha anomer

Created: 2020-07-17
Last modified:  2020-08-05

PRD_900133 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5XFD.

Chemical Details

Formal Charge0
Atom Count98
Chiral Atom Count20
Bond Count101
Aromatic Bond Count0
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Chemical Component Summary

NameBlood group A H type 2 antigen, alpha anomer
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-[(3~{S},4~{R},5~{S},6~{R})-3-acetamido-6-(hy droxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxi danyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide
FormulaC28 H48 N2 O20
Molecular Weight732.682
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](O)[CH](NC(C)=O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)OC4C(C(C(C(O4)CO)O)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](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]4CO)[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]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O
InChIInChI1.06 InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27-,28-/m0/s1
InChIKeyInChI1.06 KLYMNJGDFGXFHU-MGOHEWFFSA-N