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- ChemComp-80O: N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-pyridine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 80O
NameName: N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C20H24N4O3 / Number of atoms: 51 / Formula weight: 368.43 / Formal charge: 0
Others

4cb3
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CB3
History
Create componentOct 10, 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(NC(=[N@H])Cc1cccc(OC)c1)c2c(nccc2)OC3CCNCC3
CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2cccnc2OC3CCNCC3)c1
OpenEye OEToolkits 1.9.2COc1cccc(c1)CC(=N)NC(=O)c2cccnc2OC3CCNCC3

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SMILES CANONICAL

CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2cccnc2OC3CCNCC3)c1
OpenEye OEToolkits 1.9.2[H]/N=C(/Cc1cccc(c1)OC)\NC(=O)c2cccnc2OC3CCNCC3

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InChI

InChI 1.03InChI=1S/C20H24N4O3/c1-26-16-5-2-4-14(12-16)13-18(21)24-19(25)17-6-3-9-23-20(17)27-15-7-10-22-11-8-15/h2-6,9,12,15,22H,7-8,10-11,13H2,1H3,(H2,21,24,25)

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InChIKey

InChI 1.03GRWVIKXCGQEZMV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1Z)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)pyridine-3-carboxamide
OpenEye OEToolkits 1.9.2N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4ufx:
Plasmodium vivax N-myristoyltransferase in complex with a pyridyl inhibitor (compound 19)

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