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Summary Geometry Related PDB entries

O5L

Summary

Name:	N1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide
Formula:	C22 H18 F3 N3 O3 S
Formal charge:	0
Formula weight:	461.457 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H18F3N3O3S/c23-22(24,25)18-11-13(1-10-19(18)32-17-8-6-16(26)7-9-17)12-31-28-21(30)15-4-2-14(3-5-15)20(27)29/h1-11H,12,26H2,(H2,27,29)(H,28,30)
InChIKey	InChI	1.06	GMAGLFSPJHGYAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1ccc(cc1)C(=O)NOCc2ccc(Sc3ccc(N)cc3)c(c2)C(F)(F)F
SMILES	CACTVS	3.385	NC(=O)c1ccc(cc1)C(=O)NOCc2ccc(Sc3ccc(N)cc3)c(c2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)N)C(=O)NOCc2ccc(c(c2)C(F)(F)F)Sc3ccc(cc3)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)N)C(=O)NOCc2ccc(c(c2)C(F)(F)F)Sc3ccc(cc3)N

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