PRD_900066

6'-sialyl-lactose

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

PRD_900066 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5BNN.

Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count16
Bond Count84
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Name6'-sialyl-lactose
Systematic Name (OpenEye OEToolkits)(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxy methyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris( oxidanyl)propyl]oxane-2-carboxylic acid
FormulaC23 H39 N O19
Molecular Weight633.551
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)N[CH]1[CH](O)C[C](OC[CH]2O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)O)O
Canonical SMILESCACTVS3.385 CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O
InChIInChI1.06 InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1
InChIKeyInChI1.06 TYALNJQZQRNQNQ-JLYOMPFMSA-N

Related Resource References

Resource NameReference
PubChem 44611588
ChEMBL CHEMBL3764071
ChEBI CHEBI:71943, CHEBI:85039