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- ChemComp-5YN: 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5YN
NameName: 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C15H13Cl3N4O3 / Number of atoms: 38 / Formula weight: 403.648 / Formal charge: 0
Others

7rls

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5YN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RLS
History
Create componentJul 27, 2021
Initial releaseNov 10, 2021
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(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(Cl)c(Cl)c1
CACTVS 3.385Clc1cc(cc(Cl)c1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)Cl)Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3

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SMILES CANONICAL

CACTVS 3.385Clc1cc(cc(Cl)c1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)Cl)Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3

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InChI

InChI 1.03InChI=1S/C15H13Cl3N4O3/c16-9-5-8(6-10(17)13(9)18)21-1-3-22(4-2-21)14(24)11-7-12(23)20-15(25)19-11/h5-7H,1-4H2,(H2,19,20,23,25)

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InChIKey

InChI 1.03BYGXXTSBJDGVES-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.76-[4-[3,4,5-tris(chloranyl)phenyl]piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione

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Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68

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