PRD_900050

2-deoxy-2-fluoro-beta-cellobiose

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

PRD_900050 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1E0V.

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3 entries where PRD_900050 is present

Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	10
Bond Count	45
Aromatic Bond Count	0

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Chemical Component Summary
Name	2-deoxy-2-fluoro-beta-cellobiose
Systematic Name (OpenEye OEToolkits)	(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5 -triol
Formula	C₁₂ H₂₁ F O₁₀
Molecular Weight	344.288
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(OC2O)CO
SMILES	CACTVS	3.341	OC[CH]1O[CH](O[CH]2[CH](O)[CH](F)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)F)O)CO)O)O)O)O
Canonical SMILES	CACTVS	3.341	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)F)O)CO)O)O)O)O
InChI	InChI	1.03	InChI=1S/C12H21FO10/c13-5-7(17)10(4(2-15)21-11(5)20)23-12-9(19)8(18)6(16)3(1-14)22-12/h3-12,14-20H,1-2H2/t3-,4-,5-,6-,7 -,8+,9-,10-,11+,12+/m1/s1
InChIKey	InChI	1.03	CHZBROHNUFSPPZ-FINXQLPQSA-N

Related Resource References

Resource Name	Reference
PubChem	445187

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.