Chemical Components in the PDB

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1YR : Summary

Code

1YR

One-letter code

X

Molecule name

(2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

Synonyms

(E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-(3-bromo-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-bromanyl-phenyl]prop-2-enenitrile

Formula

C21 H15 Br Cl N3 O4

Formal charge

0

Molecular weight

488.719 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#C\C=C\c3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Br)c3
SMILES CACTVS 3.385 Clc1ccc(Oc2cc(Br)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)C=CC#N
Canonical SMILES CACTVS 3.385 Clc1ccc(Oc2cc(Br)cc(/C=C/C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)/C=C/C#N

IUPAC InChI

InChI=1S/C21H15BrClN3O4/c22-15-10-14(2-1-6-24)11-17(12-15)30-18-4-3-16(23)13-19(18)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+

IUPAC InChI key

CDXBVRNWNVMMGU-OWOJBTEDSA-N
1YR

wwPDB Information

Atom count

45 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned