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- ChemComp-HT2: 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: HT2
NameName: 5-amidino-2-[2-(4-amidinophenyl)-5-benzimidazolyl]benzimidazole
Synonyms: BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258

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Chemical information

Composition
Formula: C22H18N8 / Number of atoms: 48 / Formula weight: 394.432 / Formal charge: 0
Others

311d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: HT2 / Model coordinates PDB-ID: 311D
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04[N@H]=C(N)c1ccc(cc1)c5nc4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4n5
CACTVS 3.341NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(N)=N
OpenEye OEToolkits 1.5.0c1cc(ccc1c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(=N)N)C(=N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(N)=N
OpenEye OEToolkits 1.5.0c1cc(ccc1c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(=N)N)C(=N)N

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InChI

InChI 1.03InChI=1S/C22H18N8/c23-19(24)11-1-3-12(4-2-11)21-27-16-8-6-14(10-18(16)29-21)22-28-15-7-5-13(20(25)26)9-17(15)30-22/h1-10H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)

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InChIKey

InChI 1.03YEJMAZMIHIFTFO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-(4-carbamimidoylphenyl)-1H,3'H-2,5'-bibenzimidazole-6-carboximidamide
OpenEye OEToolkits 1.5.02-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide

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PDB entries

Showing all 1 items

PDB-311d:
THE ROLE OF HYDROGEN BONDING IN MINOR-GROOVE DRUG-DNA RECOGNITION. STRUCTURE OF A BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258 COMPLEXED TO THE DODECANUCLEOTIDE D(CGCGAATTCGCG)2

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