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- ChemComp-6WF: 14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WF
NameName: 14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene

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Chemical information

Composition
Formula: C17H18FeN3OS / Number of atoms: 41 / Formula weight: 368.254 / Formal charge: 0
Others

5gix

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GIX
History
Create componentJul 11, 2016
Initial releaseJul 19, 2017
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 3.385C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5ccccc5c4C=[N+]3N2
OpenEye OEToolkits 2.0.5c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4O3)N5CCCCC5

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SMILES CANONICAL

CACTVS 3.385C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5ccccc5c4C=[N+]3N2
OpenEye OEToolkits 2.0.5c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4O3)N5CCCCC5

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InChI

InChI 1.03InChI=1S/C17H19N3OS.Fe/c21-16-9-8-13-6-2-3-7-14(13)15(16)12-18-19-17(22)20-10-4-1-5-11-20;/h2-3,6-9,12,21H,1,4-5,10-11H2,(H,19,22);/q;+1/p-1/b18-12+;

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InChIKey

InChI 1.03XLACDVBHSFVMPE-XMMWENQYSA-M

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PDB entries

Showing all 1 items

PDB-5gix:
Human serum albumin-Palmitic acid-Fe(Hn3piT)Cl2

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