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- ChemComp-H9Y: 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: H9Y
NameName: 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile

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Chemical information

Composition
Formula: C21H14F2N4O4 / Number of atoms: 45 / Formula weight: 424.357 / Formal charge: 0
Others

6dtw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H9Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DTW
History
Create componentJun 20, 2018
Initial releaseJul 31, 2019
External linksUniChem / ChemSpider / 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#Cc2cc1c(cc(cn1c2)F)Oc3ccc(cc3OCCN4C(NC(=O)C=C4)=O)F
CACTVS 3.385Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
OpenEye OEToolkits 2.0.6c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
OpenEye OEToolkits 2.0.6c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F

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InChI

InChI 1.03InChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29)

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InChIKey

InChI 1.03ZZRRYEXYIVBDNM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
OpenEye OEToolkits 2.0.68-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-6-fluoranyl-indolizine-2-carbonitrile

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PDB entries

Showing all 3 items

PDB-6dtw:
HIV-1 Reverse Transcriptase Y181C Mutant in complex with JLJ 578

PDB-6dtx:
Wildtype HIV-1 Reverse Transcriptase in complex with JLJ 578

PDB-8stu:
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), a non-nucleoside inhibitor

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