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- ChemComp-841: ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 841
NameName: ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide

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Chemical information

Composition
Formula: C16H24N4O / Number of atoms: 45 / Formula weight: 288.388 / Formal charge: 0
Others

5ezh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 841 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EZH
History
Create componentNov 26, 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(NCC1CCN(CC1)c2ccccn2)N3CCCC3
OpenEye OEToolkits 2.0.4c1ccnc(c1)N2CCC(CC2)CNC(=O)N3CCCC3

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SMILES CANONICAL

CACTVS 3.385O=C(NCC1CCN(CC1)c2ccccn2)N3CCCC3
OpenEye OEToolkits 2.0.4c1ccnc(c1)N2CCC(CC2)CNC(=O)N3CCCC3

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InChI

InChI 1.03InChI=1S/C16H24N4O/c21-16(20-9-3-4-10-20)18-13-14-6-11-19(12-7-14)15-5-1-2-8-17-15/h1-2,5,8,14H,3-4,6-7,9-13H2,(H,18,21)

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InChIKey

InChI 1.03FCULEXINIXPVIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5ezh:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 21 at 1.7A resolution

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