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- ChemComp-SFI: 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylide... -

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Basic information

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

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Chemical information

Composition
Formula: C20H17FO2S / Number of atoms: 41 / Formula weight: 340.411 / Formal charge: 0
Others

3rx4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SFI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RX4
History
Create componentMay 19, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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=C(O)CC=2c3cc(F)ccc3\C(=C/c1ccc(SC)cc1)C=2C
CACTVS 3.370CSc1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C
OpenEye OEToolkits 1.7.2CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)SC)F)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370CSc1ccc(cc1)/C=C2/C(=C(CC(O)=O)c3cc(F)ccc23)C
OpenEye OEToolkits 1.7.2CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F)CC(=O)O

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InChI

InChI 1.03InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)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 1.03LFWHFZJPXXOYNR-MFOYZWKCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-3rx4:
Crystal Structure of Human Aldose Reductase complexed with Sulindac Sulfide

PDB-4xuh:
PPARgamma ligand binding domain in complex with sulindac sulfide

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