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- ChemComp-NCI: 3,6-Bis{3-[(2R)-(2-ethylpiperidino)]propionamido}acridine -

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Basic information

EntryDatabase: PDB chemical components / ID: NCI
NameName: 3,6-Bis{3-[(2R)-(2-ethylpiperidino)]propionamido}acridine
Synonyms: N,N'-acridine-3,6-diylbis{3-[(2R)-2-ethylpiperidin-1-yl]propanamide}

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Chemical information

Composition
Formula: C33H45N5O2 / Number of atoms: 85 / Formula weight: 543.743 / Formal charge: 0
Others

3eqw

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: NCI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EQW
History
Create componentOct 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4C(CCCC4)CC)CCN5C(CC)CCCC5
CACTVS 3.341CC[CH]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[CH]5CC)cc4nc3c2
OpenEye OEToolkits 1.5.0CCC1CCCCN1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCCC5CC

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SMILES CANONICAL

CACTVS 3.341CC[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5CC)cc4nc3c2
OpenEye OEToolkits 1.5.0CC[C@@H]1CCCC[N@]1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@@]5CCCC[C@H]5CC

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InChI

InChI 1.03InChI=1S/C33H45N5O2/c1-3-28-9-5-7-17-37(28)19-15-32(39)34-26-13-11-24-21-25-12-14-27(23-31(25)36-30(24)22-26)35-33(40)16-20-38-18-8-6-10-29(38)4-2/h11-14,21-23,28-29H,3-10,15-20H2,1-2H3,(H,34,39)(H,35,40)/t28-,29-/m1/s1

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InChIKey

InChI 1.03ZWPUGYBFVBXUSX-FQLXRVMXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-acridine-3,6-diylbis{3-[(2R)-2-ethylpiperidin-1-yl]propanamide}
OpenEye OEToolkits 1.5.03-[(1S,2R)-2-ethylpiperidin-1-yl]-N-[6-[3-[(1S,2R)-2-ethylpiperidin-1-yl]propanoylamino]acridin-3-yl]propanamide

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PDB entries

Showing all 2 items

PDB-3eqw:
A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine BSU-6042 in small unit cell

PDB-3eui:
A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine BSU-6042 in a large unit cell

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