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- ChemComp-VVE: 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzi... -

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Basic information

EntryDatabase: PDB chemical components / ID: VVE
NameName: 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile

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Chemical information

Composition
Formula: C25H19Cl2N3O4 / Number of atoms: 53 / Formula weight: 496.342 / Formal charge: 0
Others

8u6g

Type: non-polymer / PDB classification: HETAIN / Three letter code: VVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8U6G
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 12.01N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1c2ccccc2N(C(=O)CC)C1=O
CACTVS 3.385CCC(=O)N1C(=O)N(CCOc2cc(Cl)ccc2Oc3cc(Cl)cc(c3)C#N)c4ccccc14
OpenEye OEToolkits 2.0.7CCC(=O)N1c2ccccc2N(C1=O)CCOc3cc(ccc3Oc4cc(cc(c4)Cl)C#N)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1C(=O)N(CCOc2cc(Cl)ccc2Oc3cc(Cl)cc(c3)C#N)c4ccccc14
OpenEye OEToolkits 2.0.7CCC(=O)N1c2ccccc2N(C1=O)CCOc3cc(ccc3Oc4cc(cc(c4)Cl)C#N)Cl

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InChI

InChI 1.06InChI=1S/C25H19Cl2N3O4/c1-2-24(31)30-21-6-4-3-5-20(21)29(25(30)32)9-10-33-23-14-17(26)7-8-22(23)34-19-12-16(15-28)11-18(27)13-19/h3-8,11-14H,2,9-10H2,1H3

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InChIKey

InChI 1.06LGSPOOOHYUJKNO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile
OpenEye OEToolkits 2.0.73-chloranyl-5-[4-chloranyl-2-[2-(2-oxidanylidene-3-propanoyl-benzimidazol-1-yl)ethoxy]phenoxy]benzenecarbonitrile

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PDB entries

Showing all 2 items

PDB-8u6g:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)-4-chlorophenoxy)-5-chlorobenzonitrile (JLJ744), a non-nucleoside inhibitor

PDB-8u6h:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)-4-chlorophenoxy)-5-chlorobenzonitrile (JLJ744), a non-nucleoside inhibitor

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