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- ChemComp-6XM: 8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XM
NameName: 8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate

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Chemical information

Composition
Formula: C31H34N4O3 / Number of atoms: 72 / Formula weight: 510.627 / Formal charge: 0
Others

5lig

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LIG
History
Create componentJul 15, 2016
Initial releaseSep 14, 2016
Other modificationFeb 27, 2018
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 3.385C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[CH](c34)c56
OpenEye OEToolkits 2.0.6c1cc2c3c(c1)N(c4cccc5c4C3c6c(cccc6O5)N2CCN7CCOCC7)CCN8CCOCC8

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SMILES CANONICAL

CACTVS 3.385C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[C@@H](c34)c56
OpenEye OEToolkits 2.0.6c1cc2c3c(c1)N(c4cccc5c4C3c6c(cccc6O5)N2CCN7CCOCC7)CCN8CCOCC8

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InChI

InChI 1.03InChI=1S/C31H34N4O3/c1-4-22-28-23(5-1)35(13-11-33-16-20-37-21-17-33)25-7-3-9-27-30(25)31(28)29-24(6-2-8-26(29)38-27)34(22)12-10-32-14-18-36-19-15-32/h1-9,31H,10-21H2

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InChIKey

InChI 1.03JDODSALIMITEDK-UHFFFAOYSA-N

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PDB entries

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PDB-5lig:
G-Quadruplex formed at the 5'-end of NHEIII_1 Element in human c-MYC promoter bound to triangulenium based fluorescence probe DAOTA-M2

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