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- ChemComp-GK1: 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole... -

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Basic information

EntryDatabase: PDB chemical components / ID: GK1
NameName: 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

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Chemical information

Composition
Formula: C20H15N3O2S / Number of atoms: 41 / Formula weight: 361.417 / Formal charge: 0
Others

2zaz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZAZ
History
Create componentOct 15, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=Cc4nc(c3ccc2c(nccc2Nc1cc(O)ccc1C)c3)cs4
CACTVS 3.341Cc1ccc(O)cc1Nc2ccnc3cc(ccc23)c4csc(C=O)n4
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2ccnc3c2ccc(c3)c4csc(n4)C=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(O)cc1Nc2ccnc3cc(ccc23)c4csc(C=O)n4
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2ccnc3c2ccc(c3)c4csc(n4)C=O)O

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InChI

InChI 1.03InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)

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InChIKey

InChI 1.03VKQPTVJDZIILPG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde
OpenEye OEToolkits 1.5.04-[4-[(5-hydroxy-2-methyl-phenyl)amino]quinolin-7-yl]-1,3-thiazole-2-carbaldehyde

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PDB entries

Showing all 1 items

PDB-2zaz:
Crystal structure of P38 in complex with 4-anilino quinoline inhibitor

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