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- ChemComp-NCE: 3,6-Bis[(3-morpholinopropionamido)] acridine -

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Basic information

EntryDatabase: PDB chemical components / ID: NCE
NameName: 3,6-Bis[(3-morpholinopropionamido)] acridine
Synonyms: N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)

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Chemical information

Composition
Formula: C27H33N5O4 / Number of atoms: 69 / Formula weight: 491.582 / Formal charge: 0
Others

3em2

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: NCE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EM2
History
Create componentSep 26, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

ACDLabs 10.04O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCOCC4)CCN5CCOCC5
CACTVS 3.341O=C(CCN1CCOCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCOCC5)cc4nc3c2
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCOCC4)NC(=O)CCN5CCOCC5

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SMILES CANONICAL

CACTVS 3.341O=C(CCN1CCOCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCOCC5)cc4nc3c2
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCOCC4)NC(=O)CCN5CCOCC5

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InChI

InChI 1.03InChI=1S/C27H33N5O4/c33-26(5-7-31-9-13-35-14-10-31)28-22-3-1-20-17-21-2-4-23(19-25(21)30-24(20)18-22)29-27(34)6-8-32-11-15-36-16-12-32/h1-4,17-19H,5-16H2,(H,28,33)(H,29,34)

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InChIKey

InChI 1.03PKCWQSROJQAQMV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)
OpenEye OEToolkits 1.5.03-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropanoylamino)acridin-3-yl]propanamide

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PDB entries

Showing all 1 items

PDB-3em2:
A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine BSU-6038

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