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- ChemComp-NEK: 3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: NEK
NameName: 3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid

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Chemical information

Composition
Formula: C10H11NO4 / Number of atoms: 26 / Formula weight: 209.199 / Formal charge: 0
Others

6tjn

Type: non-polymer / PDB classification: HETAIN / Three letter code: NEK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TJN
History
Create componentNov 26, 2019
Initial releaseDec 16, 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

CACTVS 3.385OC(=O)CCON=Cc1ccc(O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C=NOCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCO\N=C\c1ccc(O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=N/OCCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C10H11NO4/c12-9-3-1-8(2-4-9)7-11-15-6-5-10(13)14/h1-4,7,12H,5-6H2,(H,13,14)/b11-7+

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InChIKey

InChI 1.03RWWIOUDUCKNDSJ-YRNVUSSQSA-N

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PDB entries

Showing all 1 items

PDB-6tjn:
Human transthyretin (TTR) complexed with (E)-3-(((4-hydroxybenzylidene)amino)oxy)propanoic acid

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