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Summary Geometry Related PDB entries

EQK

Summary

Name:	N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide
Formula:	C20 H17 F3 N6 O3 S
Formal charge:	0
Formula weight:	478.448 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H17F3N6O3S/c1-19(2,8-24)11-7-10(5-6-25-11)13-14(20(21,22)23)28-18(33-13)29-15(30)12-16(31-3)26-9-27-17(12)32-4/h5-7,9H,1-4H3,(H,28,29,30)
InChIKey	InChI	1.03	CPIDEBBXBVMQOC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncnc(OC)c1C(=O)Nc2sc(c3ccnc(c3)C(C)(C)C#N)c(n2)C(F)(F)F
SMILES	CACTVS	3.385	COc1ncnc(OC)c1C(=O)Nc2sc(c3ccnc(c3)C(C)(C)C#N)c(n2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C#N)c1cc(ccn1)c2c(nc(s2)NC(=O)c3c(ncnc3OC)OC)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C#N)c1cc(ccn1)c2c(nc(s2)NC(=O)c3c(ncnc3OC)OC)C(F)(F)F

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