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- ChemComp-VO8: 5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: VO8
NameName: 5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile

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Chemical information

Composition
Formula: C29H23N3O4 / Number of atoms: 59 / Formula weight: 477.511 / Formal charge: 0
Others

8u6t

Type: non-polymer / PDB classification: HETAIN / Three letter code: VO8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U6T
History
Create componentSep 14, 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 12.01N#Cc1ccc2c(c1)cccc2Oc1ccccc1OCCN1c2ccccc2N(C(=O)CC)C1=O
CACTVS 3.385CCC(=O)N1C(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)c5ccccc15
OpenEye OEToolkits 2.0.7CCC(=O)N1c2ccccc2N(C1=O)CCOc3ccccc3Oc4cccc5c4ccc(c5)C#N

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1C(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)c5ccccc15
OpenEye OEToolkits 2.0.7CCC(=O)N1c2ccccc2N(C1=O)CCOc3ccccc3Oc4cccc5c4ccc(c5)C#N

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InChI

InChI 1.06InChI=1S/C29H23N3O4/c1-2-28(33)32-24-10-4-3-9-23(24)31(29(32)34)16-17-35-26-11-5-6-12-27(26)36-25-13-7-8-21-18-20(19-30)14-15-22(21)25/h3-15,18H,2,16-17H2,1H3

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InChIKey

InChI 1.06LHEUAVBYYKCINL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
OpenEye OEToolkits 2.0.75-[2-[2-(2-oxidanylidene-3-propanoyl-benzimidazol-1-yl)ethoxy]phenoxy]naphthalene-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-8u6t:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ758), a non-nucleoside inhibitor

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