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- ChemComp-PYN: 3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-ACRIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: PYN
NameName: 3-pyrrolidin-1-yl-N-[6-(3-pyrrolidin-1-yl-propionylamino)-acridin-3-yl]-propionamide

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Chemical information

Composition
Formula: C27H33N5O2 / Number of atoms: 67 / Formula weight: 459.583 / Formal charge: 0
Others

1l1h

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: PYN / Model coordinates PDB-ID: 1L1H
History
Create componentFeb 27, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 10.04O=C(Nc4cc3nc2cc(NC(=O)CCN1CCCC1)ccc2cc3cc4)CCN5CCCC5
CACTVS 3.341O=C(CCN1CCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC5)cc4nc3c2
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCC4)NC(=O)CCN5CCCC5

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SMILES CANONICAL

CACTVS 3.341O=C(CCN1CCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC5)cc4nc3c2
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCC4)NC(=O)CCN5CCCC5

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InChI

InChI 1.03InChI=1S/C27H33N5O2/c33-26(9-15-31-11-1-2-12-31)28-22-7-5-20-17-21-6-8-23(19-25(21)30-24(20)18-22)29-27(34)10-16-32-13-3-4-14-32/h5-8,17-19H,1-4,9-16H2,(H,28,33)(H,29,34)

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InChIKey

InChI 1.03WQSTTZVZUNIDBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-acridine-3,6-diylbis(3-pyrrolidin-1-ylpropanamide)
OpenEye OEToolkits 1.5.03-pyrrolidin-1-yl-N-[6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]propanamide

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PDB entries

Showing all 1 items

PDB-1l1h:
Crystal Structure of the Quadruplex DNA-Drug Complex

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