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- ChemComp-VW2: N-[2-(2-{[(4R)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VW2
NameName: N-[2-(2-{[(4R)-6-chloro-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

8u6m

Type: non-polymer / PDB classification: HETAIN / Three letter code: VW2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U6M
History
Create componentSep 19, 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)CCOc1ccccc1Oc1cc(Cl)cn2cc(cc12)C#N
CACTVS 3.385CCC(=O)N(C)CCOc1ccccc1Oc2cc(Cl)cn3cc(cc23)C#N
OpenEye OEToolkits 2.0.7CCC(=O)N(C)CCOc1ccccc1Oc2cc(cn3c2cc(c3)C#N)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N(C)CCOc1ccccc1Oc2cc(Cl)cn3cc(cc23)C#N
OpenEye OEToolkits 2.0.7CCC(=O)N(C)CCOc1ccccc1Oc2cc(cn3c2cc(c3)C#N)Cl

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InChI

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

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InChIKey

InChI 1.06OANNJTAOFACLCJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(2-{[(4R)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
OpenEye OEToolkits 2.0.7~{N}-[2-[2-(6-chloranyl-2-cyano-indolizin-8-yl)oxyphenoxy]ethyl]-~{N}-methyl-propanamide

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PDB entries

Showing all 1 items

PDB-8u6m:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((6-chloro-2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ751), a non-nucleoside inhibitor

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