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- ChemComp-802: 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 802
NameName: 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-fluorobenzenolate
Synonyms: CRA_1802

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Chemical information

Composition
Formula: C14H11FN4O / Number of atoms: 31 / Formula weight: 270.262 / Formal charge: 0
Others

1o35

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 802 / Model coordinates PDB-ID: 1O35
History
Create componentMar 14, 2003
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 10.04Fc3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])cc3
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(F)ccc3[O-]
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3[O-])F

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(F)ccc3[O-]
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3[O-])F

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InChI

InChI 1.03InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)

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InChIKey

InChI 1.03JOGOACSSLJEREC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-fluorophenolate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-4-fluoro-phenolate

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PDB entries

Showing all 1 items

PDB-1o35:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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