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- ChemComp-VOU: (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VOU
NameName: (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile

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Chemical information

Composition
Formula: C22H21N3O3 / Number of atoms: 49 / Formula weight: 375.42 / Formal charge: 0
Others

8u6q

Type: non-polymer / PDB classification: HETAIN / Three letter code: VOU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U6Q
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 12.01O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCCC1
CACTVS 3.385O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCCC4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccn4c3cc(c4)C#N

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SMILES CANONICAL

CACTVS 3.385O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCCC4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccn4c3cc(c4)C#N

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InChI

InChI 1.06InChI=1S/C22H21N3O3/c23-15-17-14-18-19(8-5-12-25(18)16-17)28-21-7-2-1-6-20(21)27-13-9-22(26)24-10-3-4-11-24/h1-2,5-8,12,14,16H,3-4,9-11,13H2

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InChIKey

InChI 1.06PEIZFCTZWSLJCB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile
OpenEye OEToolkits 2.0.78-[2-(3-oxidanylidene-3-pyrrolidin-1-yl-propoxy)phenoxy]indolizine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-8u6q:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-oxo-3-(pyrrolidin-1-yl)propoxy)phenoxy)indolizine-2-carbonitrile (JLJ755), a non-nucleoside inhibitor

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