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- ChemComp-130: 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 130
NameName: 2-(2-hydroxy-biphenyl)-1H-benzoimidazole-5-carboxamidine

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Chemical information

Composition
Formula: C20H16N4O / Number of atoms: 41 / Formula weight: 328.367 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 130
History
Create componentMay 3, 2001
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 10.04Oc4c(c1ccccc1)cccc4c3nc2cc(ccc2n3)C(=[N@H])N
CACTVS 3.341NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)c4ccccc4
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)nc([nH]2)c3cccc(c3O)c4ccccc4)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)c4ccccc4
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2c(c1)nc([nH]2)c3cccc(c3O)c4ccccc4)/N

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InChI

InChI 1.03InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)

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InChIKey

InChI 1.03LMGQGPVCSYOMNS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(2-hydroxybiphenyl-3-yl)-1H-benzimidazole-5-carboximidamide
OpenEye OEToolkits 1.5.02-(2-hydroxy-3-phenyl-phenyl)-1H-benzimidazole-5-carboximidamide

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PDB entries

Showing all 3 items

PDB-1gj5:
SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN

PDB-1gjb:
ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS

PDB-1gjc:
ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS

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