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

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Basic information

EntryDatabase: PDB chemical components / ID: 1YQ
NameName: (2E)-3-(3-{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

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Chemical information

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

4lsl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1YQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LSL
History
Create componentAug 7, 2013
Initial releaseDec 25, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)ccc3
CACTVS 3.385Clc1ccc(Oc2cccc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)Cl)C=CC#N

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(Oc2cccc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)Cl)/C=C/C#N

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InChI

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

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InChIKey

InChI 1.03AXHHDHSEUVTPBV-DUXPYHPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-(3-{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]phenyl]prop-2-enenitrile

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PDB entries

Showing all 1 items

PDB-4lsl:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), a non-nucleoside inhibitor

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