ELI

6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID

Created:	2006-04-06
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where ELI is covalently linked to polymer or other heterogen groups

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID
Systematic Name (OpenEye OEToolkits)	6-(3-methyl-1,4-dioxo-naphthalen-2-yl)hexanoic acid
Formula	C₁₇ H₁₈ O₄
Molecular Weight	286.322
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1c(cccc1)C(=O)C(=C2C)CCCCCC(=O)O
SMILES	CACTVS	3.341	CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O
SMILES	OpenEye OEToolkits	1.5.0	CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O
Canonical SMILES	CACTVS	3.341	CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O
InChI	InChI	1.03	InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
InChIKey	InChI	1.03	ICGRXHWXPCXIKM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07714
Name	6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID
Groups	experimental
Synonyms	6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glutathione reductase, mitochondrial	MALLPRALSAGAGPSWRRAARAFRGFLLLLPEPAALTRALSRAMACRQEP...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682