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- ChemComp-E97: [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[5,5']BIBEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: E97
NameName: [3-(4-{2'-[4-(3-dimethylamino-propoxy)-phenyl]-3H,3'H-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine

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Chemical information

Composition
Formula: C36H40N6O2 / Number of atoms: 84 / Formula weight: 588.742 / Formal charge: 0
Others

1ftd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E97 / Model coordinates PDB-ID: 1FTD
History
Create componentSep 14, 2000
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O(c1ccc(cc1)c6nc5ccc(c4ccc2c(nc(n2)c3ccc(OCCCN(C)C)cc3)c4)cc5n6)CCCN(C)C
CACTVS 3.341CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6
OpenEye OEToolkits 1.5.0CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C

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SMILES CANONICAL

CACTVS 3.341CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6
OpenEye OEToolkits 1.5.0CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C

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InChI

InChI 1.03InChI=1S/C36H40N6O2/c1-41(2)19-5-21-43-29-13-7-25(8-14-29)35-37-31-17-11-27(23-33(31)39-35)28-12-18-32-34(24-28)40-36(38-32)26-9-15-30(16-10-26)44-22-6-20-42(3)4/h7-18,23-24H,5-6,19-22H2,1-4H3,(H,37,39)(H,38,40)

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InChIKey

InChI 1.03MZGMYDKOHYOXKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,3'-[1H,3'H-5,5'-bibenzimidazole-2,2'-diylbis(benzene-4,1-diyloxy)]bis(N,N-dimethylpropan-1-amine)
OpenEye OEToolkits 1.5.03-[4-[6-[2-[4-(3-dimethylaminopropoxy)phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethyl-propan-1-amine

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PDB entries

Showing all 1 items

PDB-1ftd:
5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'-SYMMETRIC BIS-BENZIMIDAZOLE COMPLEX

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