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- ChemComp-31A: N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 31A
NameName: N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide

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Chemical information

Composition
Formula: C21H25N3O3 / Number of atoms: 52 / Formula weight: 367.442 / Formal charge: 0
Others

4cb1
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 31A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CB1
History
Create componentOct 10, 2013
Other modificationOct 14, 2013
Modify descriptorSep 5, 2014
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

ACDLabs 12.01O=C(c2c(OC1CCNCC1)cccc2)NC(=[N@H])Cc3cccc(OC)c3
CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC3)c1
OpenEye OEToolkits 1.9.2COc1cccc(c1)CC(=N)NC(=O)c2ccccc2OC3CCNCC3

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SMILES CANONICAL

CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC3)c1
OpenEye OEToolkits 1.9.2[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccccc2OC3CCNCC3

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InChI

InChI 1.03InChI=1S/C21H25N3O3/c1-26-17-6-4-5-15(13-17)14-20(22)24-21(25)18-7-2-3-8-19(18)27-16-9-11-23-12-10-16/h2-8,13,16,23H,9-12,14H2,1H3,(H2,22,24,25)

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InChIKey

InChI 1.03WTWXRFGIIFJWMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1E)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)benzamide
OpenEye OEToolkits 1.9.2N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide

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PDB entries

Showing all 3 items

PDB-4ufv:
Plasmodium vivax N-myristoyltransferase in complex with a pyridyl inhibitor (compound 18)

PDB-6ewf:
Leishmania major N-myristoyltransferase with bound myristoyl-CoA and inhibitor

PDB-6fz2:
Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound

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