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- ChemComp-2WF: N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 2WF
NameName: N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C18H15N3O / Number of atoms: 37 / Formula weight: 289.331 / Formal charge: 0
Others

4pte

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2WF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PTE
History
Create componentMar 11, 2014
Initial releaseApr 8, 2015
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(Nc1nccc(c1)c3cc2cnccc2cc3)C4CC4
CACTVS 3.385O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4
OpenEye OEToolkits 1.7.6c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4
OpenEye OEToolkits 1.7.6c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4

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InChI

InChI 1.03InChI=1S/C18H15N3O/c22-18(13-2-3-13)21-17-10-15(6-8-20-17)14-4-1-12-5-7-19-11-16(12)9-14/h1,4-11,13H,2-3H2,(H,20,21,22)

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InChIKey

InChI 1.03PGKFRHOTYGEBDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6N-(4-isoquinolin-7-ylpyridin-2-yl)cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-4pte:
Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b

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