BTO

4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID

Created:	2006-10-04
Last modified:	2011-06-04

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1 entries where BTO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
Systematic Name (OpenEye OEToolkits)	4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
Formula	C₁₂ H₁₁ N₃ O₅
Molecular Weight	277.233
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1cccc(c1)c2nc(on2)CCCC(=O)O
SMILES	CACTVS	3.341	OC(=O)CCCc1onc(n1)c2cccc(c2)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)[N+](=O)[O-])c2nc(on2)CCCC(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)CCCc1onc(n1)c2cccc(c2)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)[N+](=O)[O-])c2nc(on2)CCCC(=O)O
InChI	InChI	1.03	InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKey	InChI	1.03	LQQYZJRCWBRIMW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07498
Name	4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
Groups	experimental
Synonyms	4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aldose reductase	MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQ...	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