LAE

3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE

Created:	2002-03-07
Last modified:	2020-06-05

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5 entries where LAE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	0

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Chemical Component Summary
Name	3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
Synonyms	N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE
Systematic Name (OpenEye OEToolkits)	3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
Formula	C₁₂ H₁₉ N O₄
Molecular Weight	241.284
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1OCCC1NC(=O)CC(=O)CCCCC
SMILES	CACTVS	3.341	CCCCCC(=O)CC(=O)N[CH]1CCOC1=O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCC(=O)CC(=O)NC1CCOC1=O
Canonical SMILES	CACTVS	3.341	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI	InChI	1.03	InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
InChIKey	InChI	1.03	FXCMGCFNLNFLSH-JTQLQIEISA-N

Drug Info: DrugBank

DrugBank ID	DB08081
Name	3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
Groups	experimental
Synonyms	3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action
Transcriptional activator protein TraR	MQHWLDKLTDLAAIEGDECILKTGLADIADHFGFTGYAYLHIQHRHITAV...	unknown
Probable transcriptional activator protein TraR	MSVNGNLRSLIDMLEAAQDGHMIKIALRSFAHSCGYDRFAYLQKDGTQVR...	unknown
Probable transcriptional repressor TraM	MNDMGSSEVNDENKEKEARYSVMTKSELEALAVSAIREHRRLLWADQAVY...	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