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- ChemComp-7AX: 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7AX
NameName: 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile
Synonyms: JLJ649

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Chemical information

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

5tep
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7AX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TEP
History
Create componentSep 26, 2016
Initial releaseJan 11, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c2c1ccc(cc1cc(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)C#N
CACTVS 3.385O=C1NC(=O)N(CCOc2ccccc2Oc3ccc4ccc(cc4c3)C#N)C=C1
OpenEye OEToolkits 2.0.6c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3ccc4ccc(cc4c3)C#N

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=O)N(CCOc2ccccc2Oc3ccc4ccc(cc4c3)C#N)C=C1
OpenEye OEToolkits 2.0.6c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3ccc4ccc(cc4c3)C#N

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InChI

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

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InChIKey

InChI 1.03KULHKTUYJZTZIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
OpenEye OEToolkits 2.0.67-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]naphthalene-2-carbonitrile

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PDB entries

Showing all 2 items

PDB-6x47:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor

PDB-6x49:
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor

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