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Summary Geometry Related PDB entries

7N1

Summary

Name:	5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile
Formula:	C23 H15 F2 N3 O4
Formal charge:	0
Formula weight:	435.38 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile
OpenEye OEToolkits	2.0.6	5-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-7-fluoranyl-naphthalene-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c1ccc(C#N)cc1cc(c2)F)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F
InChI	InChI	1.03	InChI=1S/C23H15F2N3O4/c24-16-2-4-19(21(11-16)31-8-7-28-6-5-22(29)27-23(28)30)32-20-12-17(25)10-15-9-14(13-26)1-3-18(15)20/h1-6,9-12H,7-8H2,(H,27,29,30)
InChIKey	InChI	1.03	RQCNWTHUESPRKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
SMILES	CACTVS	3.385	Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F

218853

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