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Summary Geometry Related PDB entries

U9U

Summary

Name:	5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H17 F3 N4 O3
Formal charge:	0
Formula weight:	418.369 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits	2.0.7	5-oxidanyl-4-oxidanylidene-~{N}-(2-pyridin-4-ylethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccncc1
InChI	InChI	1.06	InChI=1S/C20H17F3N4O3/c21-20(22,23)14-4-2-1-3-13(14)11-15-26-16(17(28)19(30)27-15)18(29)25-10-7-12-5-8-24-9-6-12/h1-6,8-9,28H,7,10-11H2,(H,25,29)(H,26,27,30)
InChIKey	InChI	1.06	FACMTIGIIYGQOE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3
SMILES	CACTVS	3.385	OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F

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