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- ChemComp-VOI: 3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: VOI
NameName: 3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide

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Chemical information

Composition
Formula: C20H19N3O3 / Number of atoms: 45 / Formula weight: 349.383 / Formal charge: 0
Others

8u6p

Type: non-polymer / PDB classification: HETAIN / Three letter code: VOI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U6P
History
Create componentSep 14, 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 12.01CN(C)C(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C#N
CACTVS 3.385CN(C)C(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N
OpenEye OEToolkits 2.0.7CN(C)C(=O)CCOc1ccccc1Oc2cccn3c2cc(c3)C#N

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N
OpenEye OEToolkits 2.0.7CN(C)C(=O)CCOc1ccccc1Oc2cccn3c2cc(c3)C#N

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InChI

InChI 1.06InChI=1S/C20H19N3O3/c1-22(2)20(24)9-11-25-18-6-3-4-7-19(18)26-17-8-5-10-23-14-15(13-21)12-16(17)23/h3-8,10,12,14H,9,11H2,1-2H3

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InChIKey

InChI 1.06UENZVQQFHDXFGK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide
OpenEye OEToolkits 2.0.73-[2-(2-cyanoindolizin-8-yl)oxyphenoxy]-~{N},~{N}-dimethyl-propanamide

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PDB entries

Showing all 1 items

PDB-8u6p:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ754), a non-nucleoside inhibitor

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