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Summary Geometry Related PDB entries

8RR

Summary

Name:	2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid
Formula:	C21 H18 F3 N O3 S Se
Formal charge:	0
Formula weight:	500.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKey	InChI	1.03	FLCJPWUNOIWRCO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
SMILES	CACTVS	3.385	Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C

222624

数据于2024-07-17公开中

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