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- ChemComp-IB: 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BE... -

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Basic information

EntryDatabase: PDB chemical components / ID: IB
NameName: 2'-(3-iodo-4-methoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-benzimidazole

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Chemical information

Composition
Formula: C26H26IN6O / Number of atoms: 60 / Formula weight: 565.429 / Formal charge: 1
Others

442d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: IB / Model coordinates PDB-ID: 442D
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04Ic1c(OC)ccc(c1)c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](CC5)C)n6
CACTVS 3.341COc1ccc(cc1I)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CC[NH+](C)CC6
OpenEye OEToolkits 1.5.0C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(c(c6)I)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1I)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CC[NH+](C)CC6
OpenEye OEToolkits 1.5.0C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(c(c6)I)OC

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InChI

InChI 1.03InChI=1S/C26H25IN6O/c1-32-9-11-33(12-10-32)18-5-7-21-23(15-18)31-26(29-21)17-3-6-20-22(14-17)30-25(28-20)16-4-8-24(34-2)19(27)13-16/h3-8,13-15H,9-12H2,1-2H3,(H,28,30)(H,29,31)/p+1

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InChIKey

InChI 1.03SPTCBHDLCJPQQB-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.044-[2'-(3-iodo-4-methoxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium
OpenEye OEToolkits 1.5.02-(3-iodo-4-methoxy-phenyl)-6-[6-(4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

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PDB entries

Showing all 3 items

PDB-442d:
5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX

PDB-444d:
5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX

PDB-448d:
5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX

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