X55

(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one

Created:	2009-09-14
Last modified:	2011-06-04

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1 entries where X55 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	12

2D diagram of X55

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Chemical Component Summary
Name	(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
Systematic Name (OpenEye OEToolkits)	(2R)-2-(2-bromo-4-hydroxy-5-methoxy-phenyl)-3-(phenylmethyl)-1,3-thiazolidin-4-one
Formula	C₁₇ H₁₆ Br N O₃ S
Molecular Weight	394.283
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br
SMILES	CACTVS	3.352	COc1cc([CH]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O
SMILES	OpenEye OEToolkits	1.7.0	COc1cc(c(cc1O)Br)C2N(C(=O)CS2)Cc3ccccc3
Canonical SMILES	CACTVS	3.352	COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	COc1cc(c(cc1O)Br)[C@@H]2N(C(=O)CS2)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C17H16BrNO3S/c1-22-15-7-12(13(18)8-14(15)20)17-19(16(21)10-23-17)9-11-5-3-2-4-6-11/h2-8,17,20H,9-10H2,1H3/t17-/m1/s1
InChIKey	InChI	1.03	IHRIZEYEEMHXFS-QGZVFWFLSA-N

Related Resource References

Resource Name	Reference
PubChem	44201390

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.