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- ChemComp-6RN: 4-methoxy-N-[(pyridin-2-yl)methyl]aniline -

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Basic information

EntryDatabase: PDB chemical components / ID: 6RN
NameName: 4-methoxy-N-[(pyridin-2-yl)methyl]aniline

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Chemical information

Composition
Formula: C13H14N2O / Number of atoms: 30 / Formula weight: 214.263 / Formal charge: 0
Others

5kch

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6RN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KCH
History
Create componentJun 7, 2016
Initial releaseJul 27, 2016
Modify formulaFeb 8, 2019
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01c2(NCc1ncccc1)ccc(OC)cc2
CACTVS 3.385COc1ccc(NCc2ccccn2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NCc2ccccn2

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SMILES CANONICAL

CACTVS 3.385COc1ccc(NCc2ccccn2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NCc2ccccn2

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InChI

InChI 1.03InChI=1S/C13H14N2O/c1-16-13-7-5-11(6-8-13)15-10-12-4-2-3-9-14-12/h2-9,15H,10H2,1H3

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InChIKey

InChI 1.03VZYUNDIQWDHYLW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methoxy-N-[(pyridin-2-yl)methyl]aniline
OpenEye OEToolkits 2.0.74-methoxy-~{N}-(pyridin-2-ylmethyl)aniline

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PDB entries

Showing all 1 items

PDB-5kch:
SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy into weak electron density

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