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- ChemComp-EKV: N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-et... -

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Basic information

EntryDatabase: PDB chemical components / ID: EKV
NameName: N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine

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Chemical information

Composition
Formula: C28H37NO2Si / Number of atoms: 69 / Formula weight: 447.684 / Formal charge: 0
Others

6c6n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EKV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C6N
History
Create componentJan 19, 2018
Initial releaseJan 16, 2019
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

ACDLabs 12.01CC(C#CC#CCN(Cc1cc(ccc1)OC[Si](c2ccccc2C)(C)C)CC)(OC)C
CACTVS 3.385CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1
OpenEye OEToolkits 2.0.6CCN(CC#CC#CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2ccccc2C

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SMILES CANONICAL

CACTVS 3.385CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1
OpenEye OEToolkits 2.0.6CCN(CC#CC#CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2ccccc2C

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InChI

InChI 1.03InChI=1S/C28H37NO2Si/c1-8-29(20-13-9-12-19-28(3,4)30-5)22-25-16-14-17-26(21-25)31-23-32(6,7)27-18-11-10-15-24(27)2/h10-11,14-18,21H,8,20,22-23H2,1-7H3

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InChIKey

InChI 1.03QOHZDEJDJNDBJB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
OpenEye OEToolkits 2.0.6~{N}-[[3-[[dimethyl-(2-methylphenyl)silyl]methoxy]phenyl]methyl]-~{N}-ethyl-6-methoxy-6-methyl-hepta-2,4-diyn-1-amine

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PDB entries

Showing all 1 items

PDB-6c6n:
Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and Cmpd-4"

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