Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help

A1JFS

Summary
Name:3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-4-methyl-5-phenyl-1~{H}-pyrrole-2-carboxylic acid
Formula:C20 H18 F N O4 S
Formal charge:0
Formula weight:387.425 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-4-methyl-5-phenyl-1~{H}-pyrrole-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C20H18FNO4S/c1-12-17(14-8-9-15(16(21)10-14)11-27(2,25)26)19(20(23)24)22-18(12)13-6-4-3-5-7-13/h3-10,22H,11H2,1-2H3,(H,23,24)
InChIKeyInChI1.06VBZYSWGHIJZHMW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1c([nH]c(C(O)=O)c1c2ccc(C[S](C)(=O)=O)c(F)c2)c3ccccc3
SMILESCACTVS3.385Cc1c([nH]c(C(O)=O)c1c2ccc(C[S](C)(=O)=O)c(F)c2)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(c(c3)F)CS(=O)(=O)C
SMILESOpenEye OEToolkits2.0.7Cc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(c(c3)F)CS(=O)(=O)C

254917

PDB entries from 2026-06-10

PDB statisticsPDBj update infoContact PDBjnumon