1BD

3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid

Created:	2009-03-27
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where 1BD is found as a standalone ligand

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	28
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
Synonyms	(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid
Formula	C₁₁ H₁₀ F₃ N O₃
Molecular Weight	261.197
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1ccccc1\C=N\OCCC(=O)O
SMILES	CACTVS	3.341	OC(=O)CCON=Cc1ccccc1C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F
Canonical SMILES	CACTVS	3.341	OC(=O)CCO\N=C\c1ccccc1C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)\C=N\OCCC(=O)O)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
InChIKey	InChI	1.03	NBNFAYOWJREHBN-VIZOYTHASA-N

Drug Info: DrugBank

DrugBank ID	DB06885
Name	3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
Groups	experimental
Synonyms	3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Transthyretin	MASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAV...	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