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- ChemComp-D1B: 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZIMIDAZOLE-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: D1B
NameName: 2-(5-{4-[amino(imino)methyl]phenyl}-2-thienyl)-1H-benzimidazole-6- carboximidamide dihydrochloride

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Chemical information

Composition
Formula: C19H16N6S / Number of atoms: 42 / Formula weight: 360.436 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: D1B
History
Create componentMay 19, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 10.04n2c1c(cc(C(=[N@H])N)cc1)nc2c3sc(cc3)c4ccc(C(=[N@H])N)cc4
CACTVS 3.341NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)[nH]c(n2)c3ccc(s3)c4ccc(cc4)C(=N)N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3ccc(s3)c4ccc(cc4)C(=N)N)\N

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InChI

InChI 1.03InChI=1S/C19H16N6S/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)

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InChIKey

InChI 1.03MSQVFIHMHRAMOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-1vzk:
A Thiophene Based Diamidine Forms a "Super" AT Binding Minor Groove Agent

PDB-7ku4:
DNA-DB818 complex: The DNA sequence 5'-CGCGAATTCGCG-3' presents a binding site for the heterocyclic small molecule (DB818).

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