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- ChemComp-SB2: 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: SB2
NameName: 4-[5-(4-fluoro-phenyl)-2-(4-methanesulfinyl-phenyl)-3H-imidazol-4-yl]-pyridine

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Chemical information

Composition
Formula: C21H16FN3OS / Number of atoms: 43 / Formula weight: 377.435 / Formal charge: 0
Others

1a9u

577

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SB2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1A9U / Replaces: 577
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 10.04Fc4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)cc4
CACTVS 3.385C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
OpenEye OEToolkits 1.7.5CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
OpenEye OEToolkits 1.7.5C[S@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4

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InChI

InChI 1.03InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1

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InChIKey

InChI 1.03CDMGBJANTYXAIV-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[4-(4-fluorophenyl)-2-{4-[(S)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridine
OpenEye OEToolkits 1.5.04-[5-(4-fluorophenyl)-2-[4-[(S)-methylsulfinyl]phenyl]-3H-imidazol-4-yl]pyridine

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