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- ChemComp-E6R: 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trif... -

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Basic information

EntryDatabase: PDB chemical components / ID: E6R
NameName: 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
Synonyms: esaxerenone

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Chemical information

Composition
Formula: C22H21F3N2O4S / Number of atoms: 53 / Formula weight: 466.473 / Formal charge: 0
Others

6l88

Type: non-polymer / PDB classification: HETAIN / Three letter code: E6R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L88
History
Create componentNov 6, 2019
Initial releaseFeb 12, 2020
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 3.385Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)

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InChIKey

InChI 1.03NOSNHVJANRODGR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6l88:
Crystal structure of mineralocorticoid receptor ligand binding domain in complex with esaxerenone

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