data_4I2
#

_chem_comp.id                                   4I2
_chem_comp.name                                 "N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H14 F3 N3 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-08
_chem_comp.pdbx_modified_date                   2022-04-22
_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                       377.383
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4I2
_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       5SB7
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
4I2  N1   N1   N  0  1  N  N  N  19.789  38.154   3.173   1.599   0.474   0.558  N1   4I2   1  
4I2  N3   N2   N  0  1  N  N  N  21.278  39.193  11.818  -7.181   0.067   0.136  N3   4I2   2  
4I2  C4   C1   C  0  1  Y  N  N  18.289  38.721  -0.171   5.242   0.272   0.114  C4   4I2   3  
4I2  C5   C2   C  0  1  Y  N  N  18.420  38.573   1.205   3.959   0.781   0.151  C5   4I2   4  
4I2  C6   C3   C  0  1  Y  N  N  19.678  38.304   1.741   2.899  -0.038   0.519  C6   4I2   5  
4I2  C7   C4   C  0  1  N  N  N  16.947  39.013  -0.771   6.393   1.160  -0.285  C7   4I2   6  
4I2  C8   C5   C  0  1  Y  N  N  20.709  38.831   4.005   0.528  -0.327   0.195  C8   4I2   7  
4I2  C10  C6   C  0  1  Y  N  N  22.237  40.287   5.279  -1.105  -2.048  -0.568  C10  4I2   8  
4I2  C13  C7   C  0  1  Y  N  N  20.575  38.465   9.615  -4.911   0.806   0.503  C13  4I2   9  
4I2  C15  C8   C  0  1  Y  N  N  22.295  40.168   9.743  -5.329  -1.379  -0.420  C15  4I2  10  
4I2  C17  C9   C  0  1  N  N  N  22.309  39.352  12.776  -7.660   1.313  -0.052  C17  4I2  11  
4I2  C1   C10  C  0  1  Y  N  N  20.797  38.179   0.915   3.135  -1.367   0.850  C1   4I2  12  
4I2  C11  C11  C  0  1  Y  N  N  21.535  39.377   7.577  -3.075  -0.641  -0.043  C11  4I2  13  
4I2  C12  C12  C  0  1  Y  N  N  20.642  38.511   8.231  -3.553   0.573   0.447  C12  4I2  14  
4I2  C14  C13  C  0  1  Y  N  N  21.402  39.293  10.377  -5.803  -0.169   0.073  C14  4I2  15  
4I2  C16  C14  C  0  1  Y  N  N  22.356  40.209   8.356  -3.972  -1.614  -0.483  C16  4I2  16  
4I2  C18  C15  C  0  1  N  N  N  21.877  39.187  14.204  -9.132   1.588   0.121  C18  4I2  17  
4I2  C2   C16  C  0  1  Y  N  N  20.650  38.326  -0.457   4.420  -1.869   0.811  C2   4I2  18  
4I2  C3   C17  C  0  1  Y  N  N  19.401  38.597  -0.999   5.474  -1.050   0.448  C3   4I2  19  
4I2  C9   C18  C  0  1  Y  N  N  21.590  39.419   6.110  -1.615  -0.894  -0.105  C9   4I2  20  
4I2  F1   F1   F  0  1  N  N  N  16.801  38.310  -1.926   5.940   2.136  -1.179  F1   4I2  21  
4I2  F2   F2   F  0  1  N  N  N  15.974  38.641   0.107   6.922   1.778   0.853  F2   4I2  22  
4I2  F3   F3   F  0  1  N  N  N  16.848  40.347  -1.045   7.385   0.389  -0.901  F3   4I2  23  
4I2  N2   N3   N  0  1  Y  N  N  20.686  38.606   5.367  -0.723   0.003   0.293  N2   4I2  24  
4I2  O1   O1   O  0  1  N  N  N  23.474  39.609  12.451  -6.907   2.212  -0.361  O1   4I2  25  
4I2  S1   S1   S  0  1  Y  N  N  21.803  40.091   3.592   0.652  -1.950  -0.479  S1   4I2  26  
4I2  H1   H1   H  0  1  N  N  N  19.159  37.515   3.615   1.446   1.388   0.843  H1   4I2  27  
4I2  H2   H2   H  0  1  N  N  N  20.366  38.990  12.174  -7.791  -0.665   0.316  H2   4I2  28  
4I2  H3   H3   H  0  1  N  N  N  17.559  38.665   1.850   3.780   1.814  -0.106  H3   4I2  29  
4I2  H4   H4   H  0  1  N  N  N  22.947  41.023   5.627  -1.674  -2.890  -0.934  H4   4I2  30  
4I2  H5   H5   H  0  1  N  N  N  19.886  37.791  10.102  -5.282   1.745   0.886  H5   4I2  31  
4I2  H6   H6   H  0  1  N  N  N  22.934  40.809  10.332  -6.024  -2.135  -0.753  H6   4I2  32  
4I2  H7   H7   H  0  1  N  N  N  21.768  37.970   1.340   2.313  -2.006   1.137  H7   4I2  33  
4I2  H8   H8   H  0  1  N  N  N  19.998  37.871   7.646  -2.861   1.332   0.781  H8   4I2  34  
4I2  H9   H9   H  0  1  N  N  N  23.042  40.888   7.871  -3.604  -2.556  -0.863  H9   4I2  35  
4I2  H10  H10  H  0  1  N  N  N  22.742  39.330  14.868  -9.644   0.666   0.397  H10  4I2  36  
4I2  H11  H11  H  0  1  N  N  N  21.105  39.934  14.442  -9.273   2.331   0.906  H11  4I2  37  
4I2  H12  H12  H  0  1  N  N  N  21.467  38.177  14.348  -9.543   1.966  -0.815  H12  4I2  38  
4I2  H13  H13  H  0  1  N  N  N  21.509  38.229  -1.104   4.604  -2.902   1.068  H13  4I2  39  
4I2  H14  H14  H  0  1  N  N  N  19.292  38.712  -2.067   6.478  -1.445   0.418  H14  4I2  40  
#   #
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
4I2  F1   C7   SING  N  N   1  
4I2  F3   C7   SING  N  N   2  
4I2  C3   C2   DOUB  Y  N   3  
4I2  C3   C4   SING  Y  N   4  
4I2  C7   C4   SING  N  N   5  
4I2  C7   F2   SING  N  N   6  
4I2  C2   C1   SING  Y  N   7  
4I2  C4   C5   DOUB  Y  N   8  
4I2  C1   C6   DOUB  Y  N   9  
4I2  C5   C6   SING  Y  N  10  
4I2  C6   N1   SING  N  N  11  
4I2  N1   C8   SING  N  N  12  
4I2  S1   C8   SING  Y  N  13  
4I2  S1   C10  SING  Y  N  14  
4I2  C8   N2   DOUB  Y  N  15  
4I2  C10  C9   DOUB  Y  N  16  
4I2  N2   C9   SING  Y  N  17  
4I2  C9   C11  SING  N  N  18  
4I2  C11  C12  DOUB  Y  N  19  
4I2  C11  C16  SING  Y  N  20  
4I2  C12  C13  SING  Y  N  21  
4I2  C16  C15  DOUB  Y  N  22  
4I2  C13  C14  DOUB  Y  N  23  
4I2  C15  C14  SING  Y  N  24  
4I2  C14  N3   SING  N  N  25  
4I2  N3   C17  SING  N  N  26  
4I2  O1   C17  DOUB  N  N  27  
4I2  C17  C18  SING  N  N  28  
4I2  N1   H1   SING  N  N  29  
4I2  N3   H2   SING  N  N  30  
4I2  C5   H3   SING  N  N  31  
4I2  C10  H4   SING  N  N  32  
4I2  C13  H5   SING  N  N  33  
4I2  C15  H6   SING  N  N  34  
4I2  C1   H7   SING  N  N  35  
4I2  C12  H8   SING  N  N  36  
4I2  C16  H9   SING  N  N  37  
4I2  C18  H10  SING  N  N  38  
4I2  C18  H11  SING  N  N  39  
4I2  C18  H12  SING  N  N  40  
4I2  C2   H13  SING  N  N  41  
4I2  C3   H14  SING  N  N  42  
#   #
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
4I2  SMILES            ACDLabs               12.01  "CC(=O)Nc1ccc(cc1)c1csc(Nc2cccc(c2)C(F)(F)F)n1"  
4I2  InChI             InChI                 1.03   "InChI=1S/C18H14F3N3OS/c1-11(25)22-14-7-5-12(6-8-14)16-10-26-17(24-16)23-15-4-2-3-13(9-15)18(19,20)21/h2-10H,1H3,(H,22,25)(H,23,24)"  
4I2  InChIKey          InChI                 1.03   WCPMDFWXUJATQO-UHFFFAOYSA-N  
4I2  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(c3)C(F)(F)F)n2"  
4I2  SMILES            CACTVS                3.385  "CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(c3)C(F)(F)F)n2"  
4I2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)C(F)(F)F"  
4I2  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)C(F)(F)F"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
4I2  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide"  
4I2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[4-[2-[[3-(trifluoromethyl)phenyl]amino]-1,3-thiazol-4-yl]phenyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
4I2  "Create component"  2021-07-08  RCSB  
4I2  "Initial release"   2022-04-27  RCSB  
##
