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- ChemComp-950: 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBU... -

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Basic information

EntryDatabase: PDB chemical components / ID: 950
NameName: 2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-isobutoxybenzenolate
Synonyms: CRA_10950

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Chemical information

Composition
Formula: C18H19FN4O2 / Number of atoms: 44 / Formula weight: 342.367 / Formal charge: 0
Others

1o2o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 950 / Model coordinates PDB-ID: 1O2O
History
Create componentMar 14, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04[O-]c3c(OCC(C)C)cccc3c2nc1cc(c(F)cc1n2)\C(=[NH2+])N
CACTVS 3.341CC(C)COc1cccc(c1[O-])c2[nH]c3cc(F)c(cc3n2)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)F

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SMILES CANONICAL

CACTVS 3.341CC(C)COc1cccc(c1[O-])c2[nH]c3cc(F)c(cc3n2)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)F

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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 10.042-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-6-fluoro-1H-benzimidazol-2-yl]-6-(2-methylpropoxy)phenolate

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PDB entries

Showing all 1 items

PDB-1o2o:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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