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BioLiP

PDB CCD ID: E6R
Number of entries in BioLiP: 4
Chemical formula: C22 H21 F3 N2 O4 S
InChI: InChI=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)
InChIKey: NOSNHVJANRODGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C
CACTVS 3.385Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O
Name:1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;
esaxerenone
ChEMBL: CHEMBL2181932
DrugBank: DB15207
ZINC: ZINC000043200720
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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