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- ChemComp-3NK: 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NK
NameName: 1-(6-methoxynaphthalen-2-yl)butane-1,3-dione

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Chemical information

Composition
Formula: C15H14O3 / Number of atoms: 32 / Formula weight: 242.27 / Formal charge: 0
Others

4a29

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A29
History
Create componentSep 23, 2011
Other modificationSep 29, 2011
Initial releaseNov 2, 2012
Modify descriptorSep 23, 2023
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 3.385COc1ccc2cc(ccc2c1)C(=O)CC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)CC(=O)c1ccc2cc(ccc2c1)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2cc(ccc2c1)C(=O)CC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)CC(=O)c1ccc2cc(ccc2c1)OC

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InChI

InChI 1.06InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3

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InChIKey

InChI 1.06HGXDFGVHMYOSDC-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-3ud6:
Structural analyses of covalent enzyme-substrate analogue complexes reveal strengths and limitations of de novo enzyme design

PDB-4a29:
Structure of the engineered retro-aldolase RA95.0

PDB-4a2r:
Structure of the engineered retro-aldolase RA95.5-5

PDB-4a2s:
Structure of the engineered retro-aldolase RA95.5

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