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- ChemComp-G58: N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulfonyl)biphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: G58
NameName: N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide

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Chemical information

Composition
Formula: C25H23ClFN3O4S2 / Number of atoms: 59 / Formula weight: 548.049 / Formal charge: 0
Others

3l0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G58 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L0E
History
Create componentJan 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352Cn1cnc(c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)Cc4c(F)cccc4Cl
OpenEye OEToolkits 1.7.0Cn1cc(nc1)S(=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F

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SMILES CANONICAL

CACTVS 3.352Cn1cnc(c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)Cc4c(F)cccc4Cl
OpenEye OEToolkits 1.7.0Cn1cc(nc1)S(=O)(=O)[N@@](Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F

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InChI

InChI 1.03InChI=1S/C25H23ClFN3O4S2/c1-29-16-25(28-17-29)36(33,34)30(15-22-23(26)7-4-8-24(22)27)14-18-9-11-19(12-10-18)20-5-3-6-21(13-20)35(2,31)32/h3-13,16-17H,14-15H2,1-2H3

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InChIKey

InChI 1.03AYVVQXQFVKEXMX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N-[(2-chloro-6-fluoro-phenyl)methyl]-1-methyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]imidazole-4-sulfonamide

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PDB entries

Showing all 1 items

PDB-3l0e:
X-ray crystal structure of a Potent Liver X Receptor Modulator

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