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- ChemComp-D19: 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN -

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Basic information

EntryDatabase: PDB chemical components / ID: D19
NameName: 2,5-bis{[4-(N-cyclopropyldiaminomethyl)phenyl]}furan / Synonyms: FURAMIDINE DERIVATIVE

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Chemical information

Composition
Formula: C24H28N4O / Number of atoms: 57 / Formula weight: 388.505 / Formal charge: 0
Others

289d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: D19 / Model coordinates PDB-ID: 289D
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / 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 10.04o1c(ccc1c2ccc(cc2)C(N)NC3CC3)c4ccc(cc4)C(N)NC5CC5
CACTVS 3.341N[CH](NC1CC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CC5
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CC4)C(N)NC5CC5

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SMILES CANONICAL

CACTVS 3.341N[C@@H](NC1CC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CC5
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CC4)C(N)NC5CC5

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InChI

InChI 1.03InChI=1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+

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InChIKey

InChI 1.03YKBBTHHMEIPZMC-PSWAGMNNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine)
OpenEye OEToolkits 1.5.01-[4-[5-[4-[amino-(cyclopropylamino)methyl]phenyl]furan-2-yl]phenyl]-N-cyclopropyl-methanediamine

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PDB entries

Showing all 1 items

PDB-289d:
TARGETING THE MINOR GROOVE OF DNA: CRYSTAL STRUCTURES OF TWO COMPLEXES BETWEEN FURAN DERIVATIVES OF BERENIL AND THE DNA DODECAMER D(CGCGAATTCGCG)2

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