1IQ

2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)QUINOLINE-3-CARBOXYLIC ACID

Created:	2005-04-04
Last modified:	2021-03-01

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1 entries where 1IQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	11

2D diagram of 1IQ

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Chemical Component Summary
Name	2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)QUINOLINE-3-CARBOXYLIC ACID
Synonyms	IMAZAQUIN
Systematic Name (OpenEye OEToolkits)	2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylic acid
Formula	C₁₇ H₁₇ N₃ O₃
Molecular Weight	311.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c2c(nc1ccccc1c2)C3=NC(C(=O)N3)(C(C)C)C
SMILES	CACTVS	3.341	CC(C)[C]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C
Canonical SMILES	CACTVS	3.341	CC(C)[C@@]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	CABMTIJINOIHOD-QGZVFWFLSA-N

Drug Info: DrugBank

DrugBank ID	DB04582
Name	Imazaquin
Groups	experimental
Synonyms	Imazaquin (R)-imazaquin
Categories	Agrochemicals Compounds used in a research, industrial, or household setting Herbicides Heterocyclic Compounds, Fused-Ring Pesticides Toxic Actions

Related Resource References

Resource Name	Reference
PubChem	909781
ChEMBL	CHEMBL1229742
ChEBI	CHEBI:147359

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.