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Summary Geometry Related PDB entries

A1IHO

Summary

Name:	1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
Formula:	C21 H21 F5 N4 O2
Formal charge:	0
Formula weight:	456.409 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21F5N4O2/c22-15-4-3-14(10-16(15)23)30-19(31)2-1-5-20(30)6-8-29(9-7-20)17-11-18(28-13-27-17)32-12-21(24,25)26/h3-4,10-11,13H,1-2,5-9,12H2
InChIKey	InChI	1.06	AQDBIXQGLAUSIM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OCC(F)(F)F)ncn4
SMILES	CACTVS	3.385	Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OCC(F)(F)F)ncn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N2C(=O)CCCC23CCN(CC3)c4cc(ncn4)OCC(F)(F)F)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N2C(=O)CCCC23CCN(CC3)c4cc(ncn4)OCC(F)(F)F)F)F

251801

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