BJ1

(1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxypropyl sulfate

Created:	2010-01-14
Last modified:	2011-06-04

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1 entries where BJ1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	7
Bond Count	42
Aromatic Bond Count	0

2D diagram of BJ1

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Chemical Component Summary
Name	(1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxypropyl sulfate
Systematic Name (OpenEye OEToolkits)	[(2S,3R,4S)-1-[(1S,2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5-trihydroxy-pentan-3-yl] sulfate
Formula	C₁₀ H₂₀ O₁₀ S₂
Molecular Weight	364.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	OC[CH](O)[CH](O[S]([O-])(=O)=O)[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO
SMILES	OpenEye OEToolkits	1.7.0	C1C(C(C([S+]1CC(C(C(CO)O)OS(=O)(=O)[O-])O)CO)O)O
Canonical SMILES	CACTVS	3.352	OC[C@H](O)[C@@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
Canonical SMILES	OpenEye OEToolkits	1.7.0	C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@@H]([C@H](CO)O)OS(=O)(=O)[O-])O)CO)O)O
InChI	InChI	1.03	InChI=1S/C10H20O10S2/c11-1-5(13)10(20-22(17,18)19)7(15)4-21-3-6(14)9(16)8(21)2-12/h5-16H,1-4H2/t5-,6+,7+,8+,9-,10+,21-/m0/s1
InChIKey	InChI	1.03	RJAPJYRCCYZVIU-BZCOVLGNSA-N

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.