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- ChemComp-RXH: Naproxen Methyl Ester -

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Basic information

EntryDatabase: PDB chemical components / ID: RXH
NameName: Naproxen Methyl Ester
Synonyms: Methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate; (S)-Methyl 2-(6-methoxynaphthalen-2-yl)propanoate; (S)-Naproxen Methyl Ester; methyl-naproxen;

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Chemical information

Composition
Formula: C15H16O3 / Number of atoms: 34 / Formula weight: 244.286 / Formal charge: 0
Others

7atd

NPS

Type: non-polymer / PDB classification: HETAIN / Three letter code: RXH / Model coordinates PDB-ID: 7ATD / Parent comp.: NPS
History
Create componentOct 29, 2020
Initial releaseMar 3, 2021
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 3.385COC(=O)[CH](C)c1ccc2cc(OC)ccc2c1
OpenEye OEToolkits 2.0.7CC(c1ccc2cc(ccc2c1)OC)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)OC

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InChI

InChI 1.03InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3/t10-/m0/s1

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InChIKey

InChI 1.03ZFYFBPCRUQZGJE-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-7atd:
Structure of inactive EstD11 S144A in complex with methyl-naproxen

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