OBB

3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Created:	2015-05-07
Last modified:	2016-05-04

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1 entries where OBB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	3
Bond Count	55
Aromatic Bond Count	18

2D diagram of OBB

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Chemical Component Summary
Name	3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Systematic Name (OpenEye OEToolkits)	(3-bromophenyl) (1S,4S,5R)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate
Formula	C₂₄ H₁₉ Br O₆ S
Molecular Weight	515.373
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(O)ccc(cc1)C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(Oc5cccc(c5)Br)=O
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(Br)c4)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Br)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(Br)c4)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Br)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C24H19BrO6S/c25-16-2-1-3-19(12-16)31-32(28,29)21-13-20-22(14-4-8-17(26)9-5-14)23(24(21)30-20)15-6-10-18(27)11-7-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
InChIKey	InChI	1.03	YUEGTSPCXKRDJQ-YZUZCNPQSA-N

Related Resource References

Resource Name	Reference
PubChem	118988344

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.