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- ChemComp-DBN: 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL... -

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Basic information

EntryDatabase: PDB chemical components / ID: DBN
NameName: 6-(4,5-dihydro-1H-imidazol-2-yl)-2-{5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]thien-2-yl}-1H-benzimidazole
Synonyms: DB819

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Chemical information

Composition
Formula: C23H20N6S / Number of atoms: 50 / Formula weight: 412.51 / Formal charge: 0
Others

2b3e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DBN / Model coordinates PDB-ID: 2B3E
History
Create componentOct 6, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 10.04n3c2c(cc(C1=NCCN1)cc2)nc3c4sc(cc4)c6ccc(C5=NCCN5)cc6
CACTVS 3.341C1CN=C(N1)c2ccc(cc2)c3sc(cc3)c4[nH]c5cc(ccc5n4)C6=NCCN6
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(s2)c3[nH]c4cc(ccc4n3)C5=NCCN5)C6=NCCN6

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SMILES CANONICAL

CACTVS 3.341C1CN=C(N1)c2ccc(cc2)c3sc(cc3)c4[nH]c5cc(ccc5n4)C6=NCCN6
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(s2)c3[nH]c4cc(ccc4n3)C5=NCCN5)C6=NCCN6

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InChI

InChI 1.03InChI=1S/C23H20N6S/c1-3-15(21-24-9-10-25-21)4-2-14(1)19-7-8-20(30-19)23-28-17-6-5-16(13-18(17)29-23)22-26-11-12-27-22/h1-8,13H,9-12H2,(H,24,25)(H,26,27)(H,28,29)

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InChIKey

InChI 1.03KPAUDMFCLSTUBG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(4,5-dihydro-1H-imidazol-2-yl)-2-{5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]thiophen-2-yl}-1H-benzimidazole
OpenEye OEToolkits 1.5.06-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]thiophen-2-yl]-1H-benzimidazole

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PDB entries

Showing all 1 items

PDB-2b3e:
Crystal structure of DB819-D(CGCGAATTCGCG)2 complex.

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