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- ChemComp-133: 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CAR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 133
NameName: 6-fluoro-2-(2-hydroxy-3-isobutoxy-phenyl)-1H-benzoimidazole-5-carboxamidine

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Chemical information

Composition
Formula: C18H19FN4O2 / Number of atoms: 44 / Formula weight: 342.367 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 133
History
Create componentMay 9, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / 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 10.04Fc3cc1c(nc(n1)c2cccc(OCC(C)C)c2O)cc3C(=[N@H])N
CACTVS 3.341CC(C)COc1cccc(c1O)c2[nH]c3cc(F)c(cc3n2)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1cc2c(cc1F)[nH]c(n2)c3cccc(c3O)OCC(C)C)N

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SMILES CANONICAL

CACTVS 3.341CC(C)COc1cccc(c1O)c2[nH]c3cc(F)c(cc3n2)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cc2c(cc1F)[nH]c(n2)c3cccc(c3O)OCC(C)C)/N

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InChI

InChI 1.03InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)

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InChIKey

InChI 1.03NSUDDASMRZSVON-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-fluoro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-benzimidazole-5-carboximidamide
OpenEye OEToolkits 1.5.06-fluoro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-benzimidazole-5-carboximidamide

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PDB entries

Showing all 1 items

PDB-1gj8:
ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS

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