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- ChemComp-TUT: 5-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-ylo... -

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Basic information

EntryDatabase: PDB chemical components / ID: TUT
NameName: 5-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide

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Chemical information

Composition
Formula: C21H24ClN3O3 / Number of atoms: 52 / Formula weight: 401.887 / Formal charge: 0
Others

5a27

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TUT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A27
History
Create componentMay 15, 2015
Initial releaseMar 23, 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 3.385COc1cccc(CC(=N)NC(=O)c2cc(Cl)ccc2OC3CCNCC3)c1
OpenEye OEToolkits 1.7.6COc1cccc(c1)CC(=N)NC(=O)c2cc(ccc2OC3CCNCC3)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2cc(Cl)ccc2OC3CCNCC3)c1
OpenEye OEToolkits 1.7.6[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2cc(ccc2OC3CCNCC3)Cl

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InChI

InChI 1.03InChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-13-15(22)5-6-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26)

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InChIKey

InChI 1.03ASGVJWYYPPACHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.65-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide

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PDB entries

Showing all 1 items

PDB-5a27:
Leishmania major N-myristoyltransferase in complex with a chlorophenyl 1,2,4-oxadiazole inhibitor.

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