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- ChemComp-CQD: 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: CQD
NameName: 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione

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Chemical information

Composition
Formula: C15H16ClN3O3 / Number of atoms: 38 / Formula weight: 321.759 / Formal charge: 0
Others

4ggw
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CQD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GGW
History
Create componentAug 28, 2012
Initial releaseJul 16, 2014
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01ClC=3C(=O)c1cccnc1C(=O)C=3NCCN2CCOCC2
CACTVS 3.370ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O
OpenEye OEToolkits 1.7.6c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3

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SMILES CANONICAL

CACTVS 3.370ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O
OpenEye OEToolkits 1.7.6c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3

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InChI

InChI 1.03InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2

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InChIKey

InChI 1.03BMKPVDQDJQWBPD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
OpenEye OEToolkits 1.7.66-chloranyl-7-(2-morpholin-4-ylethylamino)quinoline-5,8-dione

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PDB entries

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PDB-4lmt:
Structure of The N-terminal domain of Coronavirus Nucleocapsid Protein complexed with NSC663284

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