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G6U

Summary
Name:~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
Formula:C16 H19 F6 N O S
Formal charge:0
Formula weight:387.384 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C16H19F6NOS/c1-11(2)4-6-23-5-3-7-25(24)14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+/t25-/m0/s1
InChIKeyInChI1.03YYXWITVRPMLRKC-UDFXQGOISA-N
SMILES_CANONICALCACTVS3.385CC(C)CCNC/C=C/[S@](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
SMILESCACTVS3.385CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)CCNC/C=C/S(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(C)CCNCC=CS(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

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PDB entries from 2024-07-10

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