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- ChemComp-1DD: 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole -

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Basic information

EntryDatabase: PDB chemical components / ID: 1DD
NameName: 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole

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Chemical information

Composition
Formula: C14H11FN2O2S / Number of atoms: 31 / Formula weight: 290.313 / Formal charge: 0
Others

4l2o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1DD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L2O
History
Create componentJun 20, 2013
Initial releaseJan 29, 2014
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 12.01Fc1ccc(cc1)S(=O)(=O)n2c3ccccc3nc2C
CACTVS 3.370Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6Cc1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.370Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6Cc1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3

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InChIKey

InChI 1.03SMGZHCSEIBBFEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole
OpenEye OEToolkits 1.7.61-(4-fluorophenyl)sulfonyl-2-methyl-benzimidazole

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PDB entries

Showing all 1 items

PDB-4l2o:
Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole

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