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- ChemComp-3LQ: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}n... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3LQ
NameName: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile

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Chemical information

Composition
Formula: C23H17N3O4 / Number of atoms: 47 / Formula weight: 399.399 / Formal charge: 0
Others

4we1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WE1
History
Create componentSep 17, 2014
Initial releaseDec 3, 2014
External linksUniChem / ChemSpider / ChEMBL / 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#Cc1ccc4c(c1)cccc4Oc3ccccc3OCCN2C=CC(=O)NC2=O
CACTVS 3.385O=C1NC(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)C=C1
OpenEye OEToolkits 1.9.2c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccc4c3ccc(c4)C#N

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)C=C1
OpenEye OEToolkits 1.9.2c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccc4c3ccc(c4)C#N

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InChI

InChI 1.03InChI=1S/C23H17N3O4/c24-15-16-8-9-18-17(14-16)4-3-7-19(18)30-21-6-2-1-5-20(21)29-13-12-26-11-10-22(27)25-23(26)28/h1-11,14H,12-13H2,(H,25,27,28)

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InChIKey

InChI 1.03OGMGBCQZVDVHAE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
OpenEye OEToolkits 1.9.25-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]naphthalene-2-carbonitrile

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PDB entries

Showing all 3 items

PDB-4we1:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600)

PDB-8stq:
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor

PDB-8stv:
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor

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