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- ChemComp-QIA: 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QIA
NameName: 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid

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Chemical information

Composition
Formula: C19H14N4O2 / Number of atoms: 39 / Formula weight: 330.34 / Formal charge: 0
Others

8bgc

Type: non-polymer / PDB classification: HETAIN / Three letter code: QIA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BGC
History
Create componentOct 31, 2022
Initial releaseNov 23, 2022
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1ccc2c(c1)nc(NCc3ccccc3)c4ncncc24
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CNc2c3c(cncn3)c4ccc(cc4n2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2c(c1)nc(NCc3ccccc3)c4ncncc24
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CNc2c3c(cncn3)c4ccc(cc4n2)C(=O)O

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InChI

InChI 1.06InChI=1S/C19H14N4O2/c24-19(25)13-6-7-14-15-10-20-11-22-17(15)18(23-16(14)8-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,23)(H,24,25)

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InChIKey

InChI 1.06HEVVNKYNJCSHFA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bgc:
Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with compound 2 (AA-CS-9-003)

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