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- ChemComp-506: (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 506
NameName: (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile

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Chemical information

Composition
Formula: C21H15F2N3O4 / Number of atoms: 45 / Formula weight: 411.358 / Formal charge: 0
Others

4h4o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 506 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H4O
History
Create componentSep 19, 2012
Initial releaseNov 30, 2012
External linksUniChem / ChemSpider / BindingDB / 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(F)cc2OCCN1C=CC(=O)NC1=O)cc(F)c3
CACTVS 3.370Fc1ccc(Oc2cc(F)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)C=CC#N

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(Oc2cc(F)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N

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InChI

InChI 1.03InChI=1S/C21H15F2N3O4/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+

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InChIKey

InChI 1.03USRHSVZSPKDGMT-OWOJBTEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
OpenEye OEToolkits 1.7.6(E)-3-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-5-fluoranyl-phenyl]prop-2-enenitrile

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PDB entries

Showing all 1 items

PDB-4h4o:
Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with (E)-3-(3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)- 4-fluorophenoxy)-5-fluorophenyl)acrylonitrile (JLJ506), A Non-nucleoside inhibitor

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