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- ChemComp-780: 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 780
NameName: 3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-1,1'-biphenyl-2-olate
Synonyms: CRA_7806

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Chemical information

Composition
Formula: C20H16N4O / Number of atoms: 41 / Formula weight: 328.367 / Formal charge: 0
Others

1o39

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 780 / Model coordinates PDB-ID: 1O39
History
Create componentMar 14, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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-]c4c(c1ccccc1)cccc4c3nc2cc(ccc2n3)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(c3[O-])c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(c3[O-])c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])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 10.043-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}biphenyl-2-olate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-6-phenyl-phenolate

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PDB entries

Showing all 5 items

PDB-1o39:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o3a:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o3b:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o3c:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o3d:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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