Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

WYC

Summary
Name:2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid
Formula:C18 H12 Cl F6 N O3 S
Formal charge:0
Formula weight:471.801 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C18H12ClF6NO3S/c19-12-1-2-14(13(6-12)16(28)29)26-15(27)8-30-7-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h1-6H,7-8H2,(H,26,27)(H,28,29)
InChIKeyInChI1.06KDPCUGVFKIBQOY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cc(Cl)ccc1NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
SMILESCACTVS3.385OC(=O)c1cc(Cl)ccc1NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1Cl)C(=O)O)NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1Cl)C(=O)O)NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon