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- ChemComp-5IL: 5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthale... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5IL
NameName: 5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide

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Chemical information

Composition
Formula: C20H20N4O4S / Number of atoms: 49 / Formula weight: 412.462 / Formal charge: 0
Others

7v1t

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5IL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7V1T
History
Create componentAug 19, 2021
Initial releaseAug 10, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385N[S](=O)(=O)c1cccc2C(=O)C=C(Nc3ccccc3N4CCNCC4)C(=O)c12
OpenEye OEToolkits 2.0.7c1ccc(c(c1)NC2=CC(=O)c3cccc(c3C2=O)S(=O)(=O)N)N4CCNCC4

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1cccc2C(=O)C=C(Nc3ccccc3N4CCNCC4)C(=O)c12
OpenEye OEToolkits 2.0.7c1ccc(c(c1)NC2=CC(=O)c3cccc(c3C2=O)S(=O)(=O)N)N4CCNCC4

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InChI

InChI 1.03InChI=1S/C20H20N4O4S/c21-29(27,28)18-7-3-4-13-17(25)12-15(20(26)19(13)18)23-14-5-1-2-6-16(14)24-10-8-22-9-11-24/h1-7,12,22-23H,8-11H2,(H2,21,27,28)

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InChIKey

InChI 1.03JAMVFKPFIUKEMG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7v1t:
A dual Inhibitor Against Main Protease

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