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Summary Geometry Related PDB entries

VQ0

Summary

Name:	3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile
Formula:	C19 H12 Cl3 N3 O4
Formal charge:	0
Formula weight:	452.675 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile
OpenEye OEToolkits	2.0.7	3-chloranyl-5-[4-chloranyl-2-[2-[5-chloranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)NC1=O
InChI	InChI	1.06	InChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27)
InChIKey	InChI	1.06	MPBULEIWOAXAKX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=C(Cl)C(=O)NC3=O)c1
SMILES	CACTVS	3.385	Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=C(Cl)C(=O)NC3=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cl)OCCN2C=C(C(=O)NC2=O)Cl)Oc3cc(cc(c3)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cl)OCCN2C=C(C(=O)NC2=O)Cl)Oc3cc(cc(c3)Cl)C#N

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PDB entries from 2024-08-07

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