PRD_900084

Thomsen-Friedenreich antigen

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

PRD_900084 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6AOX.

Find Related PDB Entries
31 entries where PRD_900084 is present

Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	10
Bond Count	52
Aromatic Bond Count	0

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Chemical Component Summary
Name	Thomsen-Friedenreich antigen
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris (oxidanyl)oxan-2-yl]oxy-2,5-bis(oxidanyl)oxan-3-yl]ethanamide
Formula	C₁₄ H₂₅ N O₁₁
Molecular Weight	383.348
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI	InChI	1.06	InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
InChIKey	InChI	1.06	HMQPEDMEOBLSQB-IQKNWYLPSA-N

Related Resource References

Resource Name	Reference
PubChem	5288347
ChEBI	CHEBI:61820

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.