TUI

2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID

Created:	2007-08-13
Last modified:	2011-06-04

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1 entries where TUI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	23

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Chemical Component Summary
Name	2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
Systematic Name (OpenEye OEToolkits)	2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-4-yl]phenoxy]ethanoic acid
Formula	C₂₁ H₁₈ N₆ O₄ S₂
Molecular Weight	482.535
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc2ncc(Sc1ncccc1)s2)NCc4nc(c3ccc(OCC(=O)O)cc3)cn4
SMILES	CACTVS	3.341	OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2
SMILES	OpenEye OEToolkits	1.5.0	c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(cc4)OCC(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(cc4)OCC(=O)O
InChI	InChI	1.03	InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)
InChIKey	InChI	1.03	SSXCWVOQWRUMGN-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08657
Name	2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
Groups	experimental
Synonyms	2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
Categories	Amides Sulfur Compounds

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Trans-2-enoyl-ACP reductase II	MKTRITELLKIDYPIFQGGMAWVADGDLAGAVSKAGGLGIIGGGNAPKEV...	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