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- ChemComp-VQK: N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: VQK
NameName: N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide

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Chemical information

Composition
Formula: C24H18Cl2N2O3 / Number of atoms: 49 / Formula weight: 453.317 / Formal charge: 0
Others

8u6a

Type: non-polymer / PDB classification: HETAIN / Three letter code: VQK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U6A
History
Create componentSep 15, 2023
Initial releaseNov 8, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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(OCCc2cccc(NC(=O)C=C)c2)c(Oc2cc(C#N)cc(Cl)c2)cc1
CACTVS 3.385Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCc3cccc(NC(=O)C=C)c3)c1
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1cccc(c1)CCOc2cc(ccc2Oc3cc(cc(c3)Cl)C#N)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCc3cccc(NC(=O)C=C)c3)c1
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1cccc(c1)CCOc2cc(ccc2Oc3cc(cc(c3)Cl)C#N)Cl

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InChI

InChI 1.06InChI=1S/C24H18Cl2N2O3/c1-2-24(29)28-20-5-3-4-16(11-20)8-9-30-23-14-18(25)6-7-22(23)31-21-12-17(15-27)10-19(26)13-21/h2-7,10-14H,1,8-9H2,(H,28,29)

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InChIKey

InChI 1.06JKEJVDFTNRUUBQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide
OpenEye OEToolkits 2.0.7~{N}-[3-[2-[5-chloranyl-2-(3-chloranyl-5-cyano-phenoxy)phenoxy]ethyl]phenyl]prop-2-enamide

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PDB entries

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PDB-8u6a:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (JLJ729), a non-nucleoside inhibitor

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