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- ChemComp-FSY: fevipiprant -

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Basic information

EntryDatabase: PDB chemical components / ID: FSY
NameName: fevipiprant
Synonyms: (2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
Commentantagonist*YM

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Chemical information

Composition
Formula: C19H17F3N2O4S / Number of atoms: 46 / Formula weight: 426.409 / Formal charge: 0
Others

6d26

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FSY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D26
History
Create componentApr 16, 2018
Initial releaseOct 3, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / 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 12.01OC(Cc1c3c(n(c1C)Cc2ccc(cc2C(F)(F)F)S(=O)(=O)C)nccc3)=O
CACTVS 3.385Cc1n(Cc2ccc(cc2C(F)(F)F)[S](C)(=O)=O)c3ncccc3c1CC(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c2cccnc2n1Cc3ccc(cc3C(F)(F)F)S(=O)(=O)C)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1n(Cc2ccc(cc2C(F)(F)F)[S](C)(=O)=O)c3ncccc3c1CC(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c2cccnc2n1Cc3ccc(cc3C(F)(F)F)S(=O)(=O)C)CC(=O)O

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InChI

InChI 1.03InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)

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InChIKey

InChI 1.03GFPPXZDRVCSVNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
OpenEye OEToolkits 2.0.62-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6d26:
Crystal structure of the prostaglandin D2 receptor CRTH2 with fevipiprant

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