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- ChemComp-VPB: (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: VPB
NameName: (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile

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Chemical information

Composition
Formula: C22H21N3O4 / Number of atoms: 50 / Formula weight: 391.42 / Formal charge: 0
Others

8u6s

Type: non-polymer / PDB classification: HETAIN / Three letter code: VPB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U6S
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)N1CCOCC1
CACTVS 3.385O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCOCC4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)N2CCOCC2)Oc3cccn4c3cc(c4)C#N

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SMILES CANONICAL

CACTVS 3.385O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCOCC4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)N2CCOCC2)Oc3cccn4c3cc(c4)C#N

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InChI

InChI 1.06InChI=1S/C22H21N3O4/c23-15-17-14-18-19(6-3-8-25(18)16-17)29-21-5-2-1-4-20(21)28-11-7-22(26)24-9-12-27-13-10-24/h1-6,8,14,16H,7,9-13H2

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InChIKey

InChI 1.06QXEAIZYIBWVAEX-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-8u6s:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-morpholino-3-oxopropoxy)phenoxy)indolizine-2-carbonitrile (JLJ757), a non-nucleoside inhibitor

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