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- ChemComp-5P2: 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluorom... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5P2
NameName: 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
Synonyms: GX-936

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Chemical information

Composition
Formula: C24H20F3N7O3S2 / Number of atoms: 59 / Formula weight: 575.586 / Formal charge: 0
Others

5ek0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5P2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EK0
History
Create componentNov 3, 2015
Initial releaseDec 23, 2015
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

CACTVS 3.385CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F
OpenEye OEToolkits 2.0.4CCN1CC(C1)n2c(ccn2)c3cc(ccc3Oc4ccc(cc4C#N)S(=O)(=O)Nc5ncns5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F
OpenEye OEToolkits 2.0.4CCN1CC(C1)n2c(ccn2)c3cc(ccc3Oc4ccc(cc4C#N)S(=O)(=O)Nc5ncns5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H20F3N7O3S2/c1-2-33-12-17(13-33)34-20(7-8-30-34)19-10-16(24(25,26)27)3-5-22(19)37-21-6-4-18(9-15(21)11-28)39(35,36)32-23-29-14-31-38-23/h3-10,14,17H,2,12-13H2,1H3,(H,29,31,32)

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InChIKey

InChI 1.03UCAVSLIXTXZSRD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5ek0:
Human Nav1.7-VSD4-NavAb in complex with GX-936.

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