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- ChemComp-DB9: 2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZOLE-6-CARBO... -

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Basic information

EntryDatabase: PDB chemical components / ID: DB9
NameName: 2-{4'-[amino(imino)methyl]biphenyl-3-yl}-1H-benzimidazole-6-carboximidamide

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Chemical information

Composition
Formula: C21H18N6 / Number of atoms: 45 / Formula weight: 354.408 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DB9
History
Create componentOct 23, 2006
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 10.04[N@H]=C(N)c1ccc(cc1)c4cccc(c3nc2ccc(cc2n3)C(=[N@H])N)c4
CACTVS 3.341NC(=N)c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(=N[H])N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)/C(=N\[H])/N)/N

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InChI

InChI 1.03InChI=1S/C21H18N6/c22-19(23)13-6-4-12(5-7-13)14-2-1-3-16(10-14)21-26-17-9-8-15(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)

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InChIKey

InChI 1.03LRMPNDUSMWYCMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2nlm:
Crystal structure of the DB 911- D(CGCGAATTCGCG)2 complex at 2.05 A resolution.

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