FDI

4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where FDI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	6

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Chemical Component Summary
Name	4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID
Systematic Name (OpenEye OEToolkits)	4-acetamido-3-(2-ethylbutanoylamino)benzoic acid
Formula	C₁₅ H₂₀ N₂ O₄
Molecular Weight	292.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C(CC)CC
SMILES	CACTVS	3.341	CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCC(CC)C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
Canonical SMILES	CACTVS	3.341	CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCC(CC)C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKey	InChI	1.03	USKXJFHTBQWXCS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07762
Name	4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID
Groups	experimental
Synonyms	4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Neuraminidase	MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTM...	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