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- ChemComp-R14: N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R14
NameName: N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
Synonyms: triazole-acridine conjugate

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Chemical information

Composition
Formula: C43H47N11O2 / Number of atoms: 103 / Formula weight: 749.906 / Formal charge: 0
Others

3mij

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R14 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MIJ
History
Create componentApr 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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=C(Nc1cccc(c1)c2nnn(c2)c7cc6nc3c(ccc(c3)n4nnc(c4)c5cccc(NC(=O)CCN(CC)CC)c5)cc6cc7)CCN(CC)CC
CACTVS 3.370CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7
OpenEye OEToolkits 1.7.0CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(c7)NC(=O)CCN(CC)CC

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SMILES CANONICAL

CACTVS 3.370CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7
OpenEye OEToolkits 1.7.0CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(c7)NC(=O)CCN(CC)CC

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InChI

InChI 1.03InChI=1S/C43H47N11O2/c1-5-51(6-2)21-19-42(55)44-34-13-9-11-30(24-34)40-28-53(49-47-40)36-17-15-32-23-33-16-18-37(27-39(33)46-38(32)26-36)54-29-41(48-50-54)31-12-10-14-35(25-31)45-43(56)20-22-52(7-3)8-4/h9-18,23-29H,5-8,19-22H2,1-4H3,(H,44,55)(H,45,56)

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InChIKey

InChI 1.03HZKPUBMHIBOFRM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
OpenEye OEToolkits 1.7.03-(diethylamino)-N-[3-[1-[6-[4-[3-[3-(diethylamino)propanoylamino]phenyl]-1,2,3-triazol-1-yl]acridin-3-yl]-1,2,3-triazol-4-yl]phenyl]propanamide

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PDB entries

Showing all 2 items

PDB-3mij:
Crystal structure of a telomeric RNA G-quadruplex complexed with an acridine-based ligand.

PDB-3qcr:
Incomplete structural model of a human telomeric DNA quadruplex-acridine complex.

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