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- ChemComp-I5I: 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole -

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Basic information

EntryDatabase: PDB chemical components / ID: I5I
NameName: 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
Synonyms: 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran

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Chemical information

Composition
Formula: C12H9N3OS / Number of atoms: 26 / Formula weight: 243.284 / Formal charge: 0
Others

3ary

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I5I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ARY
History
Create componentDec 21, 2010
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 12.01S=C=N\c3cc1c(oc(c1)C2=NCCN2)cc3
CACTVS 3.370S=C=Nc1ccc2oc(cc2c1)C3=NCCN3
OpenEye OEToolkits 1.7.0c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3

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SMILES CANONICAL

CACTVS 3.370S=C=Nc1ccc2oc(cc2c1)C3=NCCN3
OpenEye OEToolkits 1.7.0c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3

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InChI

InChI 1.03InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14)

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InChIKey

InChI 1.03RUDBUHTXVGVWTA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
OpenEye OEToolkits 1.7.02-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole

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PDB entries

Showing all 3 items

PDB-3ary:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran

PDB-3arz:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran

PDB-3as3:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran

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