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- ChemComp-1BD: 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1BD
NameName: 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
Synonyms: (E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid

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Chemical information

Composition
Formula: C11H10F3NO3 / Number of atoms: 28 / Formula weight: 261.197 / Formal charge: 0
Others

3glz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1BD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GLZ
History
Create componentMar 27, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04FC(F)(F)c1ccccc1\C=N\OCCC(=O)O
CACTVS 3.341OC(=O)CCON=Cc1ccccc1C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCO\N=C\c1ccccc1C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)\C=N\OCCC(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=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+

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InChIKey

InChI 1.03NBNFAYOWJREHBN-VIZOYTHASA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
OpenEye OEToolkits 1.5.03-[[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid

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PDB entries

Showing all 1 items

PDB-3glz:
Human Transthyretin (TTR) complexed with(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid (inhibitor 11)

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