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Summary Geometry Related PDB entries

494

Summary

Name:	(2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
Formula:	C21 H15 Cl2 N3 O4
Formal charge:	0
Formula weight:	444.268 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
OpenEye OEToolkits	1.7.6	(E)-3-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-chloranyl-phenoxy]-5-chloranyl-phenyl]prop-2-enenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#C\C=C\c3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3
InChI	InChI	1.03	InChI=1S/C21H15Cl2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
InChIKey	InChI	1.03	LXPGWIGXHHBGJC-OWOJBTEDSA-N
SMILES_CANONICAL	CACTVS	3.370	Clc1ccc(Oc2cc(Cl)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
SMILES	CACTVS	3.370	Clc1ccc(Oc2cc(Cl)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)/C=C/C#N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C=CC#N

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