FYJ

phenyl 1-thio-beta-D-glucopyranosiduronic acid

Created:	2018-04-25
Last modified:	2020-07-17

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2 entries where FYJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	5
Bond Count	34
Aromatic Bond Count	6

2D diagram of FYJ

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Chemical Component Summary
Name	phenyl 1-thio-beta-D-glucopyranosiduronic acid
Synonyms	phenyl 1-thio-beta-D-glucosiduronic acid; phenyl 1-thio-D-glucosiduronic acid; phenyl 1-thio-glucosiduronic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-phenylsulfanyl-oxane-2-carboxylic acid
Formula	C₁₂ H₁₄ O₆ S
Molecular Weight	286.301
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C1OC(C(C(C1O)O)O)Sc2ccccc2)(=O)O
SMILES	CACTVS	3.385	O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Sc2ccccc2
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)SC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical SMILES	CACTVS	3.385	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Sc2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C12H14O6S/c13-7-8(14)10(11(16)17)18-12(9(7)15)19-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12-/m0/s1
InChIKey	InChI	1.03	XXJOOMMTHULGSD-LIJGXYGRSA-N

Related Resource References

Resource Name	Reference
PubChem	22957096

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.