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- ChemComp-1IQ: 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)QUINOL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1IQ
NameName: 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)quinoline-3-carboxylic acid
Synonyms: IMAZAQUIN

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Chemical information

Composition
Formula: C17H17N3O3 / Number of atoms: 40 / Formula weight: 311.335 / Formal charge: 0
Others

1z8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1IQ / Model coordinates PDB-ID: 1Z8N
History
Create componentApr 4, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04O=C(O)c2c(nc1ccccc1c2)C3=NC(C(=O)N3)(C(C)C)C
CACTVS 3.341CC(C)[C]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@@]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1

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InChIKey

InChI 1.03CABMTIJINOIHOD-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(4R)-4-methyl-4-(1-methylethyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid
OpenEye OEToolkits 1.5.02-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1z8n:
Crystal structure of Arabidopsis thaliana Acetohydroxyacid synthase In Complex With An Imidazolinone Herbicide, Imazaquin

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