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- ChemComp-BPF: N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethylylidene]}... -

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Basic information

EntryDatabase: PDB chemical components / ID: BPF
NameName: N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethylylidene]})diethanaminium
Synonyms: DB185; FURAMIDINE DERIVATIVE

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Chemical information

Composition
Formula: C22H26N4O / Number of atoms: 53 / Formula weight: 362.468 / Formal charge: 2
Others

360d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BPF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 360D
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationApr 16, 2012
Modify synonymsJun 5, 2020
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 12.01o1c(ccc1c2ccc(/C(=[NH+]/CC)N)cc2)c3ccc(C(=[NH+]/CC)/N)cc3
CACTVS 3.370CC[NH+]=C(N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(N)=[NH+]CC
OpenEye OEToolkits 1.7.6CC[NH+]=C(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(=[NH+]CC)N)N

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SMILES CANONICAL

CACTVS 3.370CC[NH+]=C(N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(N)=[NH+]CC
OpenEye OEToolkits 1.7.6CC/[NH+]=C(\N)/c1ccc(cc1)c2oc(cc2)c3ccc(cc3)/C(=[NH+]/CC)/N

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InChI

InChI 1.03InChI=1S/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)/p+2

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InChIKey

InChI 1.03UDRBFQQQLONWPG-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethylylidene]})diethanaminium
OpenEye OEToolkits 1.7.6(Z)-[azanyl-[4-[5-[4-[(Z)-azanyl(ethylazaniumylidene)methyl]phenyl]furan-2-yl]phenyl]methylidene]-ethyl-azanium

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PDB entries

Showing all 1 items

PDB-360d:
STRUCTURE OF 2,5-BIS{[4-(N-ETHYLAMIDINO)PHENYL]}FURAN COMPLEXED TO 5'-D(CPGPCPGPAPAPTPTPCPGPCPG)-3'. A MINOR GROOVE DRUG COMPLEX, SHOWING PATTERNS OF GROOVE HYDRATION

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