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- ChemComp-SNF: (N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine,... -

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Basic information

EntryDatabase: PDB chemical components / ID: SNF
NameName: (N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(ii) salt

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Chemical information

Composition
Formula: C15H16N4Ni / Number of atoms: 36 / Formula weight: 311.008 / Formal charge: 0
Others

4kxi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SNF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KXI
History
Create componentJun 12, 2013
Modify formulaJun 28, 2013
Initial releaseMay 28, 2014
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 12.01c5n2c(C=N3CC(N4=Cc1ccccn1[Ni]234)C)ccc5
CACTVS 3.385[Ni]|1|2|3|N(=Cc4ccccn|14)C[CH](C)N|2=Cc5ccccn|35
OpenEye OEToolkits 1.7.6CC1C[N]2=CC3=[N]([Ni]24[N]1=CC5=CC=CC=[N]45)C=CC=C3

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SMILES CANONICAL

CACTVS 3.385[Ni]|1|2|3|N(=Cc4ccccn|14)C[C@@H](C)N|2=Cc5ccccn|35
OpenEye OEToolkits 1.7.6C[C@@H]1C[N]2=CC3=[N]([Ni]24[N]1=CC5=CC=CC=[N]45)C=CC=C3

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InChI

InChI 1.03InChI=1S/C15H16N4.Ni/c1-13(19-12-15-7-3-5-9-18-15)10-16-11-14-6-2-4-8-17-14;/h2-9,11-13H,10H2,1H3;/b16-11+,19-12+;/t13-;/m1./s1

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InChIKey

InChI 1.03YWFIBUKMYHZULK-UBTITEMDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{N,N'-propane-1,2-diylbis[1-(pyridin-2-yl-kappaN)methanimine-kappaN]}nickel

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PDB entries

Showing all 1 items

PDB-4kxi:
Crystallographic study of the complex of Ni(II) Schiff base complex and HEW Lysozyme

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