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- ChemComp-5RT: 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RT
NameName: 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide

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Chemical information

Composition
Formula: C25H22F3N3O3S2 / Number of atoms: 58 / Formula weight: 533.586 / Formal charge: 0
Others

5eth

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5RT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ETH
History
Create componentNov 18, 2015
Initial releaseApr 27, 2016
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 3.385Cn1ccc2c1cccc2[S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(=O)c5sccc5
OpenEye OEToolkits 2.0.4Cn1ccc2c1cccc2S(=O)(=O)N(CC(F)(F)F)c3ccc4c(c3)CCCN4C(=O)c5cccs5

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SMILES CANONICAL

CACTVS 3.385Cn1ccc2c1cccc2[S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(=O)c5sccc5
OpenEye OEToolkits 2.0.4Cn1ccc2c1cccc2S(=O)(=O)N(CC(F)(F)F)c3ccc4c(c3)CCCN4C(=O)c5cccs5

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InChI

InChI 1.03InChI=1S/C25H22F3N3O3S2/c1-29-13-11-19-21(29)6-2-8-23(19)36(33,34)31(16-25(26,27)28)18-9-10-20-17(15-18)5-3-12-30(20)24(32)22-7-4-14-35-22/h2,4,6-11,13-15H,3,5,12,16H2,1H3

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InChIKey

InChI 1.03MGKISJPOEOHZCS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.41-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide

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PDB entries

Showing all 1 items

PDB-5eth:
RORy in complex with inverse agonist 3.

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