322

[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

Created:	2008-06-20
Last modified:	2011-06-04

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1 entries where 322 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	6

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Chemical Component Summary
Name	[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxy-phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid
Formula	C₁₄ H₁₃ Br₂ N O₅ S₂
Molecular Weight	499.195
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CN1C(=O)C(SC1=S)Cc2cc(OCC)c(O)c(Br)c2Br
SMILES	CACTVS	3.341	CCOc1cc(C[CH]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O
SMILES	OpenEye OEToolkits	1.5.0	CCOc1cc(c(c(c1O)Br)Br)CC2C(=O)N(C(=S)S2)CC(=O)O
Canonical SMILES	CACTVS	3.341	CCOc1cc(C[C@H]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOc1cc(c(c(c1O)Br)Br)C[C@@H]2C(=O)N(C(=S)S2)CC(=O)O
InChI	InChI	1.03	InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1
InChIKey	InChI	1.03	ABQHPGHMYXJJIV-MRVPVSSYSA-N

Drug Info: DrugBank

DrugBank ID	DB06998
Name	[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
Groups	experimental
Synonyms	[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
DNA polymerase III subunit beta	MKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLE...	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