PRD_900121

Sialyl-Lewis X antigen, beta anomer

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

PRD_900121 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2R61.

Chemical Details

Formal Charge0
Atom Count108
Chiral Atom Count21
Bond Count111
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameSialyl-Lewis X antigen, beta anomer
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-[(2~{R},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)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carbox ylic acid
FormulaC31 H52 N2 O23
Molecular Weight820.744
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[C]4(C[CH](O)[CH](NC(C)=O)[CH](O4)[CH](O)[CH](O)CO)C(O)=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)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)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](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@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=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[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O
InChIInChI1.06 InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1
InChIKeyInChI1.06 NIGUVXFURDGQKZ-UQTBNESHSA-N

Related Resource References

Resource NameReference
PubChem 44456859
ChEMBL CHEMBL271398
ChEBI CHEBI:71622