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- ChemComp-E5L: 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: E5L
NameName: 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide

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Chemical information

Composition
Formula: C23H39NO4 / Number of atoms: 67 / Formula weight: 393.56 / Formal charge: 0
Others

6l47

Type: non-polymer / PDB classification: HETAIN / Three letter code: E5L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L47
History
Create componentOct 18, 2019
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
OpenEye OEToolkits 2.0.7CCCCCCCCCCC(C)(C)C(=O)Nc1c(cc(cc1OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
OpenEye OEToolkits 2.0.7CCCCCCCCCCC(C)(C)C(=O)Nc1c(cc(cc1OC)OC)OC

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InChI

InChI 1.03InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)

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InChIKey

InChI 1.03WAFNZAURAWBNDZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6l47:
Structure of the human sterol O-acyltransferase 1 in complex with CI-976

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