PRD_900083

Forssman antigen fragment

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

PRD_900083 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2CGY.

Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count10
Bond Count58
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameForssman antigen fragment
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl )oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
FormulaC16 H28 N2 O11
Molecular Weight424.4
TypeSACCHARIDE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](CO)O[CH](O)[CH]2NC(C)=O
SMILESOpenEye OEToolkits2.0.7CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)O)NC(=O)C)CO)O)O
Canonical SMILESCACTVS3.385 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O)O
InChIInChI1.06 InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1
InChIKeyInChI1.06 FJGXDMQHNYEUHI-LRFIHEIOSA-N

Related Resource References

Resource NameReference
PubChem 16040232
ChEBI CHEBI:42528