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- ChemComp-IBB: 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZOLYL]BENZIM... -

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Basic information

EntryDatabase: PDB chemical components / ID: IBB
NameName: 5-(2-imidazolinyl)-2-[2-(4-hydroxyphenyl)-5-benzimidazolyl]benzimidazole

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Chemical information

Composition
Formula: C23H20N6O / Number of atoms: 50 / Formula weight: 396.445 / Formal charge: 0
Others

109d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: IBB / Model coordinates PDB-ID: 109D
History
Create componentJul 8, 1999
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 10.04Oc1ccc(cc1)c3nc2ccc(cc2n3)c4nc5c(n4)cc(cc5)C6NCCN6
CACTVS 3.341Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C6NCCN6
OpenEye OEToolkits 1.5.0c1cc(ccc1c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C6NCCN6)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C6NCCN6
OpenEye OEToolkits 1.5.0c1cc(ccc1c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C6NCCN6)O

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InChI

InChI 1.03InChI=1S/C23H20N6O/c30-16-5-1-13(2-6-16)22-26-17-8-4-15(12-20(17)28-22)23-27-18-7-3-14(11-19(18)29-23)21-24-9-10-25-21/h1-8,11-12,21,24-25,30H,9-10H2,(H,26,28)(H,27,29)

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InChIKey

InChI 1.03SOARWAXWPUGSQA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(6-imidazolidin-2-yl-1H,3'H-2,5'-bibenzimidazol-2'-yl)phenol
OpenEye OEToolkits 1.5.04-[6-(6-imidazolidin-2-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol

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PDB entries

Showing all 1 items

PDB-109d:
VARIABILITY IN DNA MINOR GROOVE WIDTH RECOGNISED BY LIGAND BINDING: THE CRYSTAL STRUCTURE OF A BIS-BENZIMIDAZOLE COMPOUND BOUND TO THE DNA DUPLEX D(CGCGAATTCGCG)2

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