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Summary Geometry Related PDB entries

H9Y

Summary

Name:	8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
Formula:	C21 H14 F2 N4 O4
Formal charge:	0
Formula weight:	424.357 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
OpenEye OEToolkits	2.0.6	8-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-6-fluoranyl-indolizine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc2cc1c(cc(cn1c2)F)Oc3ccc(cc3OCCN4C(NC(=O)C=C4)=O)F
InChI	InChI	1.03	InChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29)
InChIKey	InChI	1.03	ZZRRYEXYIVBDNM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
SMILES	CACTVS	3.385	Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F

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