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- ChemComp-CUF: [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: CUF
NameName: [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (ii)
Synonyms: N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II)

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Chemical information

Composition
Formula: C34H38CuF2N4O4 / Number of atoms: 83 / Formula weight: 668.233 / Formal charge: 0
Others

3qsc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CUF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QSC
History
Create componentMar 3, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 12.01Fc8cc3c(N5=Cc7c(O[Cu]54Oc2cc(OCCN1CCCCC1)ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F
CACTVS 3.370Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F
OpenEye OEToolkits 1.7.0c1cc2c(cc1OCCN3CCCCC3)O[Cu]45[N](=C2)c6cc(c(cc6[N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F

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SMILES CANONICAL

CACTVS 3.370Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F
OpenEye OEToolkits 1.7.0c1cc2c(cc1OCCN3CCCCC3)O[Cu]45[N](=C2)c6cc(c(cc6[N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F

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InChI

InChI 1.03InChI=1S/C34H40F2N4O4.Cu/c35-29-21-31(37-23-25-7-9-27(19-33(25)41)43-17-15-39-11-3-1-4-12-39)32(22-30(29)36)38-24-26-8-10-28(20-34(26)42)44-18-16-40-13-5-2-6-14-40;/h7-10,19-24,41-42H,1-6,11-18H2;/q;+2/p-2/b37-23+,38-24+;

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InChIKey

InChI 1.03AXRKNIOXRLONLO-OHUAMDITSA-L

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PDB entries

Showing all 1 items

PDB-3qsc:
The first crystal structure of a human telomeric G-quadruplex DNA bound to a metal-containing ligand (a copper complex)

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