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- ChemComp-SLO: 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: SLO
NameName: 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid
Synonyms: sulindac sulfone

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Chemical information

Composition
Formula: C20H17FO4S / Number of atoms: 43 / Formula weight: 372.41 / Formal charge: 0
Others

3rx2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SLO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RX2
History
Create componentMay 19, 2011
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 12.01O=S(=O)(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C
CACTVS 3.370CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)(=O)=O
OpenEye OEToolkits 1.7.2CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)(=O)C)F)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370CC\1=C(CC(O)=O)c2cc(F)ccc2C\1=C\c3ccc(cc3)[S](C)(=O)=O
OpenEye OEToolkits 1.7.2CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)(=O)C)F)CC(=O)O

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InChI

InChI 1.03InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

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InChIKey

InChI 1.03MVGSNCBCUWPVDA-MFOYZWKCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid
OpenEye OEToolkits 1.7.22-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3rx2:
Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfone

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