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- ChemComp-VR9: N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VR9
NameName: N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide

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Chemical information

Composition
Formula: C21H20ClN3O3 / Number of atoms: 48 / Formula weight: 397.855 / Formal charge: 0
Others

8u6j

Type: non-polymer / PDB classification: HETAIN / Three letter code: VR9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U6J
History
Create componentSep 15, 2023
Initial releaseNov 8, 2023
External linksUniChem / ChemSpider / 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 12.01CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cccn2cc(cc12)C#N
CACTVS 3.385CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc2cccn3cc(cc23)C#N
OpenEye OEToolkits 2.0.7CCC(=O)N(C)CCOc1cc(ccc1Oc2cccn3c2cc(c3)C#N)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc2cccn3cc(cc23)C#N
OpenEye OEToolkits 2.0.7CCC(=O)N(C)CCOc1cc(ccc1Oc2cccn3c2cc(c3)C#N)Cl

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InChI

InChI 1.06InChI=1S/C21H20ClN3O3/c1-3-21(26)24(2)9-10-27-20-12-16(22)6-7-19(20)28-18-5-4-8-25-14-15(13-23)11-17(18)25/h4-8,11-12,14H,3,9-10H2,1-2H3

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InChIKey

InChI 1.06JGVPYFGTILBIQL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
OpenEye OEToolkits 2.0.7~{N}-[2-[5-chloranyl-2-(2-cyanoindolizin-8-yl)oxy-phenoxy]ethyl]-~{N}-methyl-propanamide

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PDB entries

Showing all 1 items

PDB-8u6j:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ746), a non-nucleoside inhibitor

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