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Summary Geometry Related PDB entries

9ZL

Summary

Name:	~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Formula:	C19 H17 Cl F3 N3 O S
Formal charge:	0
Formula weight:	427.871 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25)
InChIKey	InChI	1.06	GQVXDNRONWTUJQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2
SMILES	CACTVS	3.385	CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1Cl)c2ncc(s2)CNc3ccnc(c3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1Cl)c2ncc(s2)CNc3ccnc(c3)C(F)(F)F

223532

数据于2024-08-07公开中

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