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- ChemComp-8BD: 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8BD
NameName: 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid
Synonyms: (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid

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Chemical information

Composition
Formula: C11H13NO4 / Number of atoms: 29 / Formula weight: 223.225 / Formal charge: 0
Others

3gs7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8BD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GS7
History
Create componentApr 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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 10.04O=C(O)CCO\N=C/c1ccccc1OC
CACTVS 3.341COc1ccccc1C=NOCCC(O)=O
OpenEye OEToolkits 1.5.0COc1ccccc1C=NOCCC(=O)O

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SMILES CANONICAL

CACTVS 3.341COc1ccccc1\C=N/OCCC(O)=O
OpenEye OEToolkits 1.5.0COc1ccccc1\C=N/OCCC(=O)O

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InChI

InChI 1.03InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-

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InChIKey

InChI 1.03HNYXMVDBRIIJGT-WQLSENKSSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3gs7:
Human transthyretin (TTR) complexed with (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid (inhibitor 13)

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