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- ChemComp-0DX: 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morph... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 0DX
NameName: 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

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Chemical information

Composition
Formula: C44H66N10O6 / Number of atoms: 126 / Formula weight: 831.058 / Formal charge: 0
Others

3uyh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0DX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UYH
History
Create componentDec 19, 2011
Initial releaseDec 28, 2012
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCOCC7)CCCN8CCOCC8
CACTVS 3.370CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1
OpenEye OEToolkits 1.7.6CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCOCC6)NCCCN7CCN(CC7)C)CCCN8CCOCC8

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1
OpenEye OEToolkits 1.7.6CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCOCC6)NCCCN7CCN(CC7)C)CCCN8CCOCC8

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InChI

InChI 1.03InChI=1S/C44H66N10O6/c1-47-15-19-49(20-16-47)9-3-7-45-35-31-33-38-37-34(42(56)53(43(57)39(35)37)13-5-11-51-23-27-59-28-24-51)32-36(46-8-4-10-50-21-17-48(2)18-22-50)40(38)44(58)54(41(33)55)14-6-12-52-25-29-60-30-26-52/h31-32,45-46H,3-30H2,1-2H3

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InChIKey

InChI 1.03JOVJRDSWNCUWBX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

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PDB entries

Showing all 2 items

PDB-3uyh:
Crystal structure of an intramolecular human telomeric DNA G-quadruplex bound by the naphthalene diimide compound, MM41

PDB-4da3:
Crystal structure of an intramolecular human telomeric DNA G-quadruplex 21-mer bound by the naphthalene diimide compound MM41.

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