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- ChemComp-MBC: 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMIDAZOLE-5-C... -

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Basic information

EntryDatabase: PDB chemical components / ID: MBC
NameName: 2-(5-{4-[amino(imino)methyl]phenyl}-2-furyl)-1H-benzimidazole-5-carboximidamide
Synonyms: DB 293

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Chemical information

Composition
Formula: C19H16N6O / Number of atoms: 42 / Formula weight: 344.37 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MBC
History
Create componentAug 18, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04n2c1c(ccc(C(=[N@H])N)c1)nc2c3oc(cc3)c4ccc(C(=[N@H])N)cc4
CACTVS 3.341NC(=N)c1ccc(cc1)c2oc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)c2ccc(o2)c3[nH]c4ccc(cc4n3)C(=N[H])N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(cc1)c2oc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)c2ccc(o2)c3[nH]c4ccc(cc4n3)/C(=N\[H])/N)/N

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InChI

InChI 1.03InChI=1S/C19H16N6O/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 1.03LXJNJISEUJIGFP-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2i2i:
Crystal structure of the DB293-D(CGCGAATTCGCG)2 complex.

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