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Summary Geometry Related PDB entries

2X9

Summary

Name:	{2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid
Formula:	C17 H13 F3 N2 O2 S
Formal charge:	0
Formula weight:	366.358 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid
OpenEye OEToolkits	1.7.6	2-[2,6-dimethyl-5-[[4,5,7-tris(fluoranyl)-1,3-benzothiazol-2-yl]methyl]pyridin-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cc1cc(c(nc1C)C)Cc2nc3c(F)c(F)cc(F)c3s2
InChI	InChI	1.03	InChI=1S/C17H13F3N2O2S/c1-7-9(3-10(5-14(23)24)8(2)21-7)4-13-22-16-15(20)11(18)6-12(19)17(16)25-13/h3,6H,4-5H2,1-2H3,(H,23,24)
InChIKey	InChI	1.03	SGWFOCMKXJYHKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1nc(C)c(Cc2sc3c(F)cc(F)c(F)c3n2)cc1CC(O)=O
SMILES	CACTVS	3.370	Cc1nc(C)c(Cc2sc3c(F)cc(F)c(F)c3n2)cc1CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(cc(c(n1)C)CC(=O)O)Cc2nc3c(c(cc(c3s2)F)F)F
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(cc(c(n1)C)CC(=O)O)Cc2nc3c(c(cc(c3s2)F)F)F

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