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- ChemComp-N17: 3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: N17
NameName: 3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide

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Chemical information

Composition
Formula: C22H18N4O2 / Number of atoms: 46 / Formula weight: 370.404 / Formal charge: 0
Others

4mp5
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N17 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MP5
History
Create componentSep 13, 2013
Initial releaseJul 6, 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

ACDLabs 12.01O=C(Nc2ccc(Oc1ccncc1)cc2)c3cccc(c3)n4cc(nc4)C
CACTVS 3.385Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(Oc4ccncc4)cc3
OpenEye OEToolkits 1.7.6Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(cc3)Oc4ccncc4

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SMILES CANONICAL

CACTVS 3.385Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(Oc4ccncc4)cc3
OpenEye OEToolkits 1.7.6Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(cc3)Oc4ccncc4

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InChI

InChI 1.03InChI=1S/C22H18N4O2/c1-16-14-26(15-24-16)19-4-2-3-17(13-19)22(27)25-18-5-7-20(8-6-18)28-21-9-11-23-12-10-21/h2-15H,1H3,(H,25,27)

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InChIKey

InChI 1.03TXKSFDQJSFSHRB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide
OpenEye OEToolkits 1.7.63-(4-methylimidazol-1-yl)-N-(4-pyridin-4-yloxyphenyl)benzamide

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PDB entries

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PDB-5eko:
Crystal structure of MAPK13 complex with inhibitor

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