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Summary Geometry Related PDB entries

GW0

Summary

Name:	{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
Synonyms:	GW 0742
Formula:	C21 H17 F4 N O3 S2
Formal charge:	0
Formula weight:	471.488 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
OpenEye OEToolkits	1.7.2	2-[4-[[2-[3-fluoranyl-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)COc3c(cc(SCc1sc(nc1C)c2cc(F)c(cc2)C(F)(F)F)cc3)C
InChI	InChI	1.03	InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
InChIKey	InChI	1.03	HWVNEWGKWRGSRK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(O)=O
SMILES	CACTVS	3.370	Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(c(c3)F)C(F)(F)F)C
SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(c(c3)F)C(F)(F)F)C

218500

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