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- ChemComp-KMN: 2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: KMN
NameName: 2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol

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Chemical information

Composition
Formula: C27H32N2O2 / Number of atoms: 63 / Formula weight: 416.555 / Formal charge: 0
Others

5a7b

Type: non-polymer / PDB classification: HETAIN / Three letter code: KMN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A7B
History
Create componentJul 3, 2015
Initial releaseSep 30, 2015
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 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3
OpenEye OEToolkits 1.7.6CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3
OpenEye OEToolkits 1.7.6CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3

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InChI

InChI 1.03InChI=1S/C27H32N2O2/c1-4-23-19-22(11-10-18-31-26-12-8-7-9-13-26)20-24(27(23)30)21-28-16-14-25(15-17-28)29(5-2)6-3/h1,7-9,12-13,19-20,25,30H,5-6,14-18,21H2,2-3H3

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InChIKey

InChI 1.03WYIKILSZEONLKD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol

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PDB entries

Showing all 1 items

PDB-5a7b:
Structure of the p53 cancer Y220C bound to the stabilizing small molecule PhiKan5211

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