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- ChemComp-881: N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 881
NameName: N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide
Synonyms: DB1880

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Chemical information

Composition
Formula: C38H40N8O3 / Number of atoms: 89 / Formula weight: 656.776 / Formal charge: 0
Others

3oie

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 881 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OIE
History
Create componentAug 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01n1ccccc1/C(=N/c7ccc(c5oc(c4c(OC2CCNCC2)cc(\N=C(\c3ncccc3)N)cc4)cc5)c(OC6CCNCC6)c7)N
CACTVS 3.370NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3OC4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c7ccccn7
OpenEye OEToolkits 1.7.0c1ccnc(c1)C(=Nc2ccc(c(c2)OC3CCNCC3)c4ccc(o4)c5ccc(cc5OC6CCNCC6)N=C(c7ccccn7)N)N

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SMILES CANONICAL

CACTVS 3.370NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3OC4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c7ccccn7
OpenEye OEToolkits 1.7.0c1cc(ncc1)/C(=N/c2cc(c(cc2)c3oc(cc3)c4c(cc(cc4)/N=C(\N)/c5ncccc5)OC6CCNCC6)OC7CCNCC7)/N

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InChI

InChI 1.03InChI=1S/C38H40N8O3/c39-37(31-5-1-3-17-43-31)45-25-7-9-29(35(23-25)47-27-13-19-41-20-14-27)33-11-12-34(49-33)30-10-8-26(46-38(40)32-6-2-4-18-44-32)24-36(30)48-28-15-21-42-22-16-28/h1-12,17-18,23-24,27-28,41-42H,13-16,19-22H2,(H2,39,45)(H2,40,46)

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InChIKey

InChI 1.03ZOPMAKJQIUYLIW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide
OpenEye OEToolkits 1.7.0N'-[4-[5-[4-[(Z)-[azanyl(pyridin-2-yl)methylidene]amino]-2-piperidin-4-yloxy-phenyl]furan-2-yl]-3-piperidin-4-yloxy-phenyl]pyridine-2-carboximidamide

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PDB entries

Showing all 1 items

PDB-3oie:
Crystal structure of the DB1880-D(CGCGAATTCGCG)2 complex

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