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- ChemComp-D6F: 4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium... -

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Basic information

EntryDatabase: PDB chemical components / ID: D6F
NameName: 4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide
Synonyms: 4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline

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Chemical information

Composition
Formula: C39H39N4 / Number of atoms: 82 / Formula weight: 563.754 / Formal charge: 3
Others

6kfj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D6F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KFJ
History
Create componentJul 11, 2019
Modify synonymsJun 5, 2020
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6
OpenEye OEToolkits 2.0.7CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC

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SMILES CANONICAL

CACTVS 3.385CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6
OpenEye OEToolkits 2.0.7CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC

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InChI

InChI 1.03InChI=1S/C39H39N4/c1-4-40-25-19-34(20-26-40)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)35-21-27-41(5-2)28-22-35)39-17-11-33(12-18-39)36-23-29-42(6-3)30-24-36/h7-30H,4-6H2,1-3H3/q+3

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InChIKey

InChI 1.03GYPMVNLFLRHFFL-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6kfi:
NMR solution structure of the 1:1 complex of Tel26 G-quadruplex and a tripodal cationic fluorescent probe NBTE

PDB-6kfj:
NMR solution structure of the 1:1 complex of wtTel26 G-quadruplex and a tripodal cationic fluorescent probe NBTE

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