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SummaryGeometryRelated PDB entries

ZVV

Summary
Name:N-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
Formula:C22 H23 F3 N4 O2 S
Formal charge:0
Formula weight:464.504 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(1S)-1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
OpenEye OEToolkits1.9.2N-[(1S)-1-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccccc2C)n3C)C
InChIInChI1.03InChI=1S/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30)/t15-/m0/s1
InChIKeyInChI1.03AERPCBWEQRGXHO-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C
SMILESCACTVS3.385C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1ccccc1OCCSc2nnc(n2C)[C@H](C)NC(=O)c3ccccc3C(F)(F)F
SMILESOpenEye OEToolkits1.9.2Cc1ccccc1OCCSc2nnc(n2C)C(C)NC(=O)c3ccccc3C(F)(F)F

221051

PDB entries from 2024-06-12

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