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- ChemComp-M1B: 2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZOLE-5-CARBO... -

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Basic information

EntryDatabase: PDB chemical components / ID: M1B
NameName: 2-{3'-[amino(imino)methyl]biphenyl-4-yl}-1H-benzimidazole-5-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: M1B
History
Create componentAug 25, 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)c1cc(ccc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])N)cc4
CACTVS 3.341NC(=N)c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(=N[H])N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)/C(=N\[H])/N)/N

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InChI

InChI 1.03InChI=1S/C21H18N6/c22-19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)21-26-17-9-8-16(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 1.03JTEAXLWMBHFLPI-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2i5a:
Crystal structure of a DB1055-D(CGCGAATTCGCG)2 complex

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