data_G6U
#

_chem_comp.id                                   G6U
_chem_comp.name                                 "~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H19 F6 N O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-03
_chem_comp.pdbx_modified_date                   2021-06-04
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       387.384
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G6U
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7CND
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
G6U  O11  O1   O  0  1  N  N  N  -20.218  -22.130  -27.181   0.231  -2.165  -2.133  O11  G6U   1  
G6U  S10  S1   S  0  1  N  N  S  -21.297  -21.571  -28.029  -0.006  -0.785  -1.890  S10  G6U   2  
G6U  C12  C1   C  0  1  Y  N  N  -21.314  -19.973  -27.549   1.410  -0.297  -0.962  C12  G6U   3  
G6U  C13  C2   C  0  1  Y  N  N  -22.498  -19.255  -27.311   1.719   1.044  -0.827  C13  G6U   4  
G6U  C17  C3   C  0  1  Y  N  N  -20.089  -19.300  -27.405   2.209  -1.254  -0.366  C17  G6U   5  
G6U  C16  C4   C  0  1  Y  N  N  -20.047  -17.953  -27.022   3.321  -0.871   0.362  C16  G6U   6  
G6U  C18  C5   C  0  1  N  N  N  -18.754  -17.200  -26.866   4.192  -1.914   1.013  C18  G6U   7  
G6U  F19  F1   F  0  1  N  N  N  -18.595  -16.806  -25.619   3.677  -3.187   0.742  F19  G6U   8  
G6U  F20  F2   F  0  1  N  N  N  -18.821  -16.116  -27.629   5.492  -1.820   0.505  F20  G6U   9  
G6U  F21  F3   F  0  1  N  N  N  -17.725  -17.963  -27.204   4.215  -1.706   2.396  F21  G6U  10  
G6U  C15  C6   C  0  1  Y  N  N  -21.230  -17.262  -26.788   3.634   0.469   0.492  C15  G6U  11  
G6U  C14  C7   C  0  1  Y  N  N  -22.457  -17.907  -26.931   2.831   1.427  -0.100  C14  G6U  12  
G6U  C22  C8   C  0  1  N  N  N  -23.717  -17.121  -26.668   3.168   2.888   0.048  C22  G6U  13  
G6U  F24  F4   F  0  1  N  N  N  -23.622  -15.952  -27.285   3.162   3.234   1.403  F24  G6U  14  
G6U  F23  F5   F  0  1  N  N  N  -24.784  -17.759  -27.127   4.437   3.131  -0.490  F23  G6U  15  
G6U  F25  F6   F  0  1  N  N  N  -23.838  -16.927  -25.365   2.218   3.657  -0.634  F25  G6U  16  
G6U  C09  C9   C  0  1  N  N  N  -22.842  -21.975  -27.704  -1.284  -0.810  -0.677  C09  G6U  17  
G6U  C08  C10  C  0  1  N  N  N  -23.200  -22.676  -26.624  -2.506  -1.138  -1.020  C08  G6U  18  
G6U  C07  C11  C  0  1  N  N  N  -24.651  -23.045  -26.357  -3.599  -1.159   0.017  C07  G6U  19  
G6U  N06  N1   N  0  1  N  N  N  -24.898  -24.496  -26.541  -4.707  -0.301  -0.422  N06  G6U  20  
G6U  C05  C12  C  0  1  N  N  N  -23.862  -25.322  -25.881  -5.794  -0.297   0.567  C05  G6U  21  
G6U  C04  C13  C  0  1  N  N  N  -24.315  -26.766  -25.684  -6.927   0.606   0.075  C04  G6U  22  
G6U  C02  C14  C  0  1  N  N  N  -23.163  -27.784  -25.754  -8.059   0.610   1.105  C02  G6U  23  
G6U  C01  C15  C  0  1  N  N  N  -23.683  -29.188  -25.437  -9.136   1.607   0.675  C01  G6U  24  
G6U  C03  C16  C  0  1  N  N  N  -21.963  -27.436  -24.866  -8.668  -0.790   1.198  C03  G6U  25  
G6U  H2   H2   H  0  1  N  N  N  -23.452  -19.749  -27.422   1.093   1.792  -1.290  H2   G6U  26  
G6U  H3   H3   H  0  1  N  N  N  -19.166  -19.829  -27.592   1.965  -2.301  -0.468  H3   G6U  27  
G6U  H4   H4   H  0  1  N  N  N  -21.198  -16.223  -26.495   4.502   0.768   1.060  H4   G6U  28  
G6U  H5   H5   H  0  1  N  N  N  -23.612  -21.662  -28.393  -1.061  -0.554   0.348  H5   G6U  29  
G6U  H6   H6   H  0  1  N  N  N  -22.440  -22.988  -25.923  -2.729  -1.393  -2.045  H6   G6U  30  
G6U  H7   H7   H  0  1  N  N  N  -24.903  -22.770  -25.322  -3.959  -2.180   0.145  H7   G6U  31  
G6U  H8   H8   H  0  1  N  N  N  -25.294  -22.484  -27.052  -3.207  -0.790   0.965  H8   G6U  32  
G6U  H9   H9   H  0  1  N  N  N  -25.790  -24.724  -26.151  -4.385   0.637  -0.609  H9   G6U  33  
G6U  H11  H11  H  0  1  N  N  N  -22.955  -25.317  -26.504  -6.169  -1.312   0.698  H11  G6U  34  
G6U  H12  H12  H  0  1  N  N  N  -23.634  -24.885  -24.898  -5.417   0.078   1.519  H12  G6U  35  
G6U  H13  H13  H  0  1  N  N  N  -24.794  -26.849  -24.697  -6.552   1.621  -0.056  H13  G6U  36  
G6U  H14  H14  H  0  1  N  N  N  -25.046  -27.012  -26.469  -7.303   0.231  -0.877  H14  G6U  37  
G6U  H15  H15  H  0  1  N  N  N  -22.805  -27.797  -26.794  -7.663   0.900   2.078  H15  G6U  38  
G6U  H16  H16  H  0  1  N  N  N  -22.853  -29.908  -25.490  -9.531   1.318  -0.299  H16  G6U  39  
G6U  H17  H17  H  0  1  N  N  N  -24.114  -29.199  -24.425  -9.942   1.610   1.408  H17  G6U  40  
G6U  H18  H18  H  0  1  N  N  N  -24.456  -29.466  -26.168  -8.702   2.605   0.608  H18  G6U  41  
G6U  H19  H19  H  0  1  N  N  N  -21.189  -28.210  -24.975  -9.064  -1.080   0.225  H19  G6U  42  
G6U  H20  H20  H  0  1  N  N  N  -21.552  -26.462  -25.170  -7.901  -1.501   1.505  H20  G6U  43  
G6U  H21  H21  H  0  1  N  N  N  -22.286  -27.386  -23.816  -9.474  -0.788   1.932  H21  G6U  44  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
G6U  S10  C09  SING  N  N   1  
G6U  S10  C12  SING  N  N   2  
G6U  S10  O11  DOUB  N  N   3  
G6U  C09  C08  DOUB  N  E   4  
G6U  F20  C18  SING  N  N   5  
G6U  C12  C17  DOUB  Y  N   6  
G6U  C12  C13  SING  Y  N   7  
G6U  C17  C16  SING  Y  N   8  
G6U  C13  C14  DOUB  Y  N   9  
G6U  F24  C22  SING  N  N  10  
G6U  F21  C18  SING  N  N  11  
G6U  F23  C22  SING  N  N  12  
G6U  C16  C18  SING  N  N  13  
G6U  C16  C15  DOUB  Y  N  14  
G6U  C14  C15  SING  Y  N  15  
G6U  C14  C22  SING  N  N  16  
G6U  C18  F19  SING  N  N  17  
G6U  C22  F25  SING  N  N  18  
G6U  C08  C07  SING  N  N  19  
G6U  N06  C07  SING  N  N  20  
G6U  N06  C05  SING  N  N  21  
G6U  C05  C04  SING  N  N  22  
G6U  C02  C04  SING  N  N  23  
G6U  C02  C01  SING  N  N  24  
G6U  C02  C03  SING  N  N  25  
G6U  C13  H2   SING  N  N  26  
G6U  C17  H3   SING  N  N  27  
G6U  C15  H4   SING  N  N  28  
G6U  C09  H5   SING  N  N  29  
G6U  C08  H6   SING  N  N  30  
G6U  C07  H7   SING  N  N  31  
G6U  C07  H8   SING  N  N  32  
G6U  N06  H9   SING  N  N  33  
G6U  C05  H11  SING  N  N  34  
G6U  C05  H12  SING  N  N  35  
G6U  C04  H13  SING  N  N  36  
G6U  C04  H14  SING  N  N  37  
G6U  C02  H15  SING  N  N  38  
G6U  C01  H16  SING  N  N  39  
G6U  C01  H17  SING  N  N  40  
G6U  C01  H18  SING  N  N  41  
G6U  C03  H19  SING  N  N  42  
G6U  C03  H20  SING  N  N  43  
G6U  C03  H21  SING  N  N  44  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
G6U  InChI             InChI                 1.03   "InChI=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"  
G6U  InChIKey          InChI                 1.03   YYXWITVRPMLRKC-UDFXQGOISA-N  
G6U  SMILES_CANONICAL  CACTVS                3.385  "CC(C)CCNC/C=C/[S@](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F"  
G6U  SMILES            CACTVS                3.385  "CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F"  
G6U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)CCNC/C=C/S(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F"  
G6U  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CCNCC=CS(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          G6U
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G6U  "Create component"  2020-08-03  PDBJ  
G6U  "Initial release"   2021-06-09  RCSB  
##
