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- ChemComp-U3T: 6-(2-prop-2-ynoxyphenyl)hexanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: U3T
NameName: 6-(2-prop-2-ynoxyphenyl)hexanoic acid
Synonyms: Benzenehexanoic acid, 2-(2-propyn-1-yloxy)-; 6-{2-[(Prop-2-yn-1-yl)oxy]phenyl}hexanoic acid

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Chemical information

Composition
Formula: C15H18O3 / Number of atoms: 36 / Formula weight: 246.302 / Formal charge: 0
Others

7bmb

Type: non-polymer / PDB classification: HETAIN / Three letter code: U3T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BMB
History
Create componentJan 19, 2021
Initial releaseMar 2, 2022
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)CCCCCc1ccccc1OCC#C
OpenEye OEToolkits 2.0.7C#CCOc1ccccc1CCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCCc1ccccc1OCC#C
OpenEye OEToolkits 2.0.7C#CCOc1ccccc1CCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17)

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InChIKey

InChI 1.03CUNYTKVXYZYERK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bmb:
Notum PPOH complex

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