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- ChemComp-VRQ: N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: VRQ
NameName: N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide

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Chemical information

Composition
Formula: C23H19ClN2O3 / Number of atoms: 48 / Formula weight: 406.862 / Formal charge: 0
Others

8u6l

Type: non-polymer / PDB classification: HETAIN / Three letter code: VRQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U6L
History
Create componentSep 15, 2023
Initial releaseNov 8, 2023
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 12.01Clc1cc(OCCN(C)C(=O)C=C)c(Oc2cccc3cc(C#N)ccc23)cc1
CACTVS 3.385CN(CCOc1cc(Cl)ccc1Oc2cccc3cc(ccc23)C#N)C(=O)C=C
OpenEye OEToolkits 2.0.7CN(CCOc1cc(ccc1Oc2cccc3c2ccc(c3)C#N)Cl)C(=O)C=C

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SMILES CANONICAL

CACTVS 3.385CN(CCOc1cc(Cl)ccc1Oc2cccc3cc(ccc23)C#N)C(=O)C=C
OpenEye OEToolkits 2.0.7CN(CCOc1cc(ccc1Oc2cccc3c2ccc(c3)C#N)Cl)C(=O)C=C

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InChI

InChI 1.06InChI=1S/C23H19ClN2O3/c1-3-23(27)26(2)11-12-28-22-14-18(24)8-10-21(22)29-20-6-4-5-17-13-16(15-25)7-9-19(17)20/h3-10,13-14H,1,11-12H2,2H3

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InChIKey

InChI 1.06VMGFTWZDKNGWBB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide
OpenEye OEToolkits 2.0.7~{N}-[2-[5-chloranyl-2-(6-cyanonaphthalen-1-yl)oxy-phenoxy]ethyl]-~{N}-methyl-prop-2-enamide

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PDB entries

Showing all 1 items

PDB-8u6l:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ748), a non-nucleoside inhibitor

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