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Summary Geometry Related PDB entries

A0F

Summary

Name:	N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Synonyms:	N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine
Formula:	C22 H16 F3 N3 O S
Formal charge:	0
Formula weight:	427.442 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H16F3N3OS/c23-22(24,25)20-12-16(10-11-26-20)27-13-19-14-28-21(30-19)15-6-8-18(9-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,26,27)
InChIKey	InChI	1.06	GXBJUAYHTJSJOV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1
SMILES	CACTVS	3.385	FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)CNc4ccnc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)CNc4ccnc(c4)C(F)(F)F

222415

PDB entries from 2024-07-10

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