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- ChemComp-5TC: 3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5TC
NameName: 3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide

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Chemical information

Composition
Formula: C27H34N4O / Number of atoms: 66 / Formula weight: 430.585 / Formal charge: 0
Others

5f0h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5TC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F0H
History
Create componentNov 28, 2015
Initial releaseFeb 3, 2016
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 3.385O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4

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SMILES CANONICAL

CACTVS 3.385O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4

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InChI

InChI 1.03InChI=1S/C27H34N4O/c28-20-23-4-9-26(10-5-23)31-18-14-22(15-19-31)8-13-27(32)29-21-24-6-11-25(12-7-24)30-16-2-1-3-17-30/h4-7,9-12,22H,1-3,8,13-19,21H2,(H,29,32)

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InChIKey

InChI 1.03JAVRLGIYSMGJKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide

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PDB entries

Showing all 1 items

PDB-5f0h:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 28 at 1.99A resolution

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