PRD_900040

2-deoxy-2-fluoro-beta-cellotriose

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

PRD_900040 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1H11.

Find Related PDB Entries
3 entries where PRD_900040 is present

Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	15
Bond Count	67
Aromatic Bond Count	0

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Chemical Component Summary
Name	2-deoxy-2-fluoro-beta-cellotriose
Systematic Name (OpenEye OEToolkits)	(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6S)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihy droxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula	C₁₈ H₃₁ F O₁₅
Molecular Weight	506.428
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC3C(O)C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(OC3O)CO
SMILES	CACTVS	3.341	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](F)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)F)O)CO)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](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]3CO)[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)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)F)O)CO )CO)O)O)O)O
InChI	InChI	1.03	InChI=1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31- 17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1
InChIKey	InChI	1.03	BZNXZJAUEMJQJB-QSCMNUSVSA-N

Drug Info: DrugBank

DrugBank ID	DB01633
Name	Deoxy-2-fluoro-beta-D-cellotrioside
Groups	experimental investigational
Synonyms	β-D-Glucopyranosyl-(1->4)-β-D-glucopyranosyl-(1->4)-2-deoxy-2-fluoro-α-D-glucopyranose Deoxy-2-fluoro-beta-D-cellotrioside

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Endoglucanase 5A	MKKITTIFVVLLMTVALFSIGNTTAADNDSVVEEHGQLSISNGELVNERG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682