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- ChemComp-3X6: (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3X6
NameName: (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

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Chemical information

Composition
Formula: C21H16ClN3O4 / Number of atoms: 45 / Formula weight: 409.822 / Formal charge: 0
Others

4rw7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3X6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RW7
History
Create componentDec 2, 2014
Initial releaseApr 29, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N#C\C=C\c3cc(Oc2ccccc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3
CACTVS 3.385Clc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(C=CC#N)c1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C=CC#N

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SMILES CANONICAL

CACTVS 3.385Clc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N)c1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)/C=C/C#N

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InChI

InChI 1.03InChI=1S/C21H16ClN3O4/c22-16-12-15(4-3-8-23)13-17(14-16)29-19-6-2-1-5-18(19)28-11-10-25-9-7-20(26)24-21(25)27/h1-7,9,12-14H,10-11H2,(H,24,26,27)/b4-3+

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InChIKey

InChI 1.03QQWLDKMLZHRQRI-ONEGZZNKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-(3-chloro-5-{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]phenoxy]-5-chloranyl-phenyl]prop-2-enenitrile

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PDB entries

Showing all 3 items

PDB-4rw7:
Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor

PDB-4rw8:
Crystal Structure of HIV-1 Reverse Transcriptase in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor'

PDB-4rw9:
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor

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