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- ChemComp-SNS: 3,6-bis(3-(3'-(S)-fluoropyrrolindino)propionamido)acridine -

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Basic information

EntryDatabase: PDB chemical components / ID: SNS
NameName: 3,6-bis(3-(3'-(S)-fluoropyrrolindino)propionamido)acridine
Synonyms: N,N'-acridine-3,6-diylbis{3-[(3S)-3-fluoropyrrolidin-1-yl]propanamide}

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Chemical information

Composition
Formula: C27H31F2N5O2 / Number of atoms: 67 / Formula weight: 495.564 / Formal charge: 0
Others

3nz7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SNS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NZ7
History
Create componentJul 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Nikkaji / 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 12.01O=C(Nc4cc3nc2cc(NC(=O)CCN1CCC(F)C1)ccc2cc3cc4)CCN5CCC(F)C5
CACTVS 3.370F[CH]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[CH](F)C5)cc4nc3c2)C1
OpenEye OEToolkits 1.7.0c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCC(C4)F)NC(=O)CCN5CCC(C5)F

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SMILES CANONICAL

CACTVS 3.370F[C@H]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[C@H](F)C5)cc4nc3c2)C1
OpenEye OEToolkits 1.7.0c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CC[N@]4CC[C@@H](C4)F)NC(=O)CC[N@]5CC[C@@H](C5)F

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InChI

InChI 1.03InChI=1S/C27H31F2N5O2/c28-20-5-9-33(16-20)11-7-26(35)30-22-3-1-18-13-19-2-4-23(15-25(19)32-24(18)14-22)31-27(36)8-12-34-10-6-21(29)17-34/h1-4,13-15,20-21H,5-12,16-17H2,(H,30,35)(H,31,36)/t20-,21-/m0/s1

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InChIKey

InChI 1.03LWWRDCOEZPEHNJ-SFTDATJTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-acridine-3,6-diylbis{3-[(3S)-3-fluoropyrrolidin-1-yl]propanamide}
OpenEye OEToolkits 1.7.03-[(1S,3S)-3-fluoropyrrolidin-1-yl]-N-[6-[3-[(1S,3S)-3-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide

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PDB entries

Showing all 1 items

PDB-3nz7:
A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine ligand containing bis-3-fluoropyrrolidine end side chains

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