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- ChemComp-PQ3: N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: PQ3
NameName: N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
Synonyms: Phen-DC3

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Chemical information

Composition
Formula: C34H26N6O2 / Number of atoms: 68 / Formula weight: 550.609 / Formal charge: 0
Others

2mgn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PQ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2MGN
History
Create componentNov 13, 2013
Initial releaseJan 22, 2014
Modify synonymsJun 5, 2020
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 3.385Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17
OpenEye OEToolkits 1.7.6C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17
OpenEye OEToolkits 1.7.6C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C

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InChI

InChI 1.03InChI=1S/C34H26N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3,(H,35,41)(H,36,42)

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InChIKey

InChI 1.03TXHVLDXCHPTTDG-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-2mgn:
Solution structure of a G-quadruplex bound to the bisquinolinium compound Phen-DC3

PDB-7z9l:
Phen-DC3 intercalation causes hybrid-to-antiparallel transformation of human telomeric DNA G-quadruplex

PDB-8abd:
Solution structure of Phen-DC3 intercalating into a quadruplex-duplex hybrid

PDB-8r6h:
A quadruplex-duplex hybrid with a three-layered hybrid-2 G-quadruplex topology complexed with Phen-DC3

PDB-9gvi:
Quadruplex-duplex hybrids (QDH) complex with PhenDC3 from PIM1 oncogene.

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