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- ChemComp-5TE: 3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 5TE
NameName: 3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide

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Chemical information

Composition
Formula: C19H28N2O / Number of atoms: 50 / Formula weight: 300.438 / Formal charge: 0
Others

5f0c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5TE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F0C
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(CCC1CCCC1)Nc2cccc(c2)N3CCCCC3
OpenEye OEToolkits 2.0.4c1cc(cc(c1)N2CCCCC2)NC(=O)CCC3CCCC3

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SMILES CANONICAL

CACTVS 3.385O=C(CCC1CCCC1)Nc2cccc(c2)N3CCCCC3
OpenEye OEToolkits 2.0.4c1cc(cc(c1)N2CCCCC2)NC(=O)CCC3CCCC3

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InChI

InChI 1.03InChI=1S/C19H28N2O/c22-19(12-11-16-7-2-3-8-16)20-17-9-6-10-18(15-17)21-13-4-1-5-14-21/h6,9-10,15-16H,1-5,7-8,11-14H2,(H,20,22)

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InChIKey

InChI 1.03ICGIQDRKVXQXTR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide

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PDB entries

Showing all 1 items

PDB-5f0c:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 4 at 1.87A resolution

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