data_4CJ
#

_chem_comp.id                                   4CJ
_chem_comp.name                                 "N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H14 F 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                       327.376
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4CJ
_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       5SB5
_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
4CJ  N1   N1   N  0  1  N  N  N  21.269  38.966  11.788   6.135   0.213  -0.229  N1   4CJ   1  
4CJ  N3   N2   N  0  1  N  N  N  20.151  37.780   3.139  -2.584  -0.970  -0.344  N3   4CJ   2  
4CJ  C4   C1   C  0  1  Y  N  N  22.510  39.943   8.373   2.806   1.677   0.303  C4   4CJ   3  
4CJ  C5   C2   C  0  1  Y  N  N  22.404  39.896   9.757   4.177   1.550   0.226  C5   4CJ   4  
4CJ  C6   C3   C  0  1  Y  N  N  21.442  39.069  10.357   4.744   0.339  -0.152  C6   4CJ   5  
4CJ  C7   C4   C  0  1  N  N  N  22.247  39.154  12.795   6.723  -0.962   0.072  C7   4CJ   6  
4CJ  C8   C5   C  0  1  N  N  N  21.737  38.969  14.195   8.208  -1.133  -0.119  C8   4CJ   7  
4CJ  C10  C6   C  0  1  Y  N  N  22.199  40.240   5.296  -0.084   1.869   0.452  C10  4CJ   8  
4CJ  C13  C7   C  0  1  Y  N  N  18.190  37.891   1.649  -4.280   0.700  -0.753  C13  4CJ   9  
4CJ  C15  C8   C  0  1  Y  N  N  18.423  38.679  -0.618  -6.571   0.233  -0.239  C15  4CJ  10  
4CJ  C17  C9   C  0  1  Y  N  N  20.380  38.585   0.839  -4.897  -1.436   0.162  C17  4CJ  11  
4CJ  C1   C10  C  0  1  Y  N  N  20.590  38.296   9.569   3.931  -0.746  -0.455  C1   4CJ  12  
4CJ  C11  C11  C  0  1  Y  N  N  20.903  38.622   3.982  -1.578  -0.050  -0.092  C11  4CJ  13  
4CJ  C12  C12  C  0  1  Y  N  N  19.561  38.097   1.859  -3.922  -0.568  -0.312  C12  4CJ  14  
4CJ  C14  C13  C  0  1  Y  N  N  17.624  38.185   0.411  -5.602   1.096  -0.715  C14  4CJ  15  
4CJ  C16  C14  C  0  1  Y  N  N  19.783  38.868  -0.382  -6.220  -1.032   0.202  C16  4CJ  16  
4CJ  C2   C15  C  0  1  Y  N  N  20.702  38.349   8.185   2.559  -0.624  -0.381  C2   4CJ  17  
4CJ  C3   C16  C  0  1  Y  N  N  21.664  39.168   7.562   1.989   0.588   0.005  C3   4CJ  18  
4CJ  C9   C17  C  0  1  Y  N  N  21.764  39.222   6.096   0.514   0.722   0.086  C9   4CJ  19  
4CJ  F1   F1   F  0  1  N  N  N  20.542  39.342  -1.374  -7.169  -1.873   0.667  F1   4CJ  20  
4CJ  N2   N3   N  0  1  Y  N  N  20.986  38.309   5.325  -0.306  -0.281  -0.197  N2   4CJ  21  
4CJ  O1   O1   O  0  1  N  N  N  23.420  39.451  12.536   6.056  -1.882   0.496  O1   4CJ  22  
4CJ  S1   S1   S  0  1  Y  N  N  21.752  40.070   3.607  -1.828   1.614   0.430  S1   4CJ  23  
4CJ  H1   H1   H  0  1  N  N  N  20.349  38.734  12.105   6.676   0.970  -0.503  H1   4CJ  24  
4CJ  H2   H2   H  0  1  N  N  N  20.008  36.846   3.468  -2.359  -1.892  -0.544  H2   4CJ  25  
4CJ  H3   H3   H  0  1  N  N  N  23.251  40.582   7.915   2.366   2.619   0.597  H3   4CJ  26  
4CJ  H4   H4   H  0  1  N  N  N  23.061  40.495  10.370   4.811   2.392   0.461  H4   4CJ  27  
4CJ  H5   H5   H  0  1  N  N  N  22.556  39.138  14.909   8.633  -0.206  -0.505  H5   4CJ  28  
4CJ  H6   H6   H  0  1  N  N  N  20.928  39.689  14.388   8.672  -1.374   0.838  H6   4CJ  29  
4CJ  H7   H7   H  0  1  N  N  N  21.353  37.945  14.313   8.393  -1.941  -0.827  H7   4CJ  30  
4CJ  H8   H8   H  0  1  N  N  N  22.769  41.078   5.670   0.418   2.788   0.718  H8   4CJ  31  
4CJ  H9   H9   H  0  1  N  N  N  17.573  37.505   2.447  -3.523   1.377  -1.121  H9   4CJ  32  
4CJ  H10  H10  H  0  1  N  N  N  17.995  38.911  -1.582  -7.604   0.547  -0.207  H10  4CJ  33  
4CJ  H11  H11  H  0  1  N  N  N  21.438  38.737   0.994  -4.623  -2.423   0.505  H11  4CJ  34  
4CJ  H12  H12  H  0  1  N  N  N  19.849  37.661  10.031   4.373  -1.686  -0.750  H12  4CJ  35  
4CJ  H13  H13  H  0  1  N  N  N  16.568  38.030   0.249  -5.879   2.082  -1.058  H13  4CJ  36  
4CJ  H14  H14  H  0  1  N  N  N  20.040  37.752   7.576   1.928  -1.468  -0.616  H14  4CJ  37  
#   #
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
4CJ  F1   C16  SING  N  N   1  
4CJ  C15  C16  DOUB  Y  N   2  
4CJ  C15  C14  SING  Y  N   3  
4CJ  C16  C17  SING  Y  N   4  
4CJ  C14  C13  DOUB  Y  N   5  
4CJ  C17  C12  DOUB  Y  N   6  
4CJ  C13  C12  SING  Y  N   7  
4CJ  C12  N3   SING  N  N   8  
4CJ  N3   C11  SING  N  N   9  
4CJ  S1   C11  SING  Y  N  10  
4CJ  S1   C10  SING  Y  N  11  
4CJ  C11  N2   DOUB  Y  N  12  
4CJ  C10  C9   DOUB  Y  N  13  
4CJ  N2   C9   SING  Y  N  14  
4CJ  C9   C3   SING  N  N  15  
4CJ  C3   C2   DOUB  Y  N  16  
4CJ  C3   C4   SING  Y  N  17  
4CJ  C2   C1   SING  Y  N  18  
4CJ  C4   C5   DOUB  Y  N  19  
4CJ  C1   C6   DOUB  Y  N  20  
4CJ  C5   C6   SING  Y  N  21  
4CJ  C6   N1   SING  N  N  22  
4CJ  N1   C7   SING  N  N  23  
4CJ  O1   C7   DOUB  N  N  24  
4CJ  C7   C8   SING  N  N  25  
4CJ  N1   H1   SING  N  N  26  
4CJ  N3   H2   SING  N  N  27  
4CJ  C4   H3   SING  N  N  28  
4CJ  C5   H4   SING  N  N  29  
4CJ  C8   H5   SING  N  N  30  
4CJ  C8   H6   SING  N  N  31  
4CJ  C8   H7   SING  N  N  32  
4CJ  C10  H8   SING  N  N  33  
4CJ  C13  H9   SING  N  N  34  
4CJ  C15  H10  SING  N  N  35  
4CJ  C17  H11  SING  N  N  36  
4CJ  C1   H12  SING  N  N  37  
4CJ  C14  H13  SING  N  N  38  
4CJ  C2   H14  SING  N  N  39  
#   #
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
4CJ  SMILES            ACDLabs               12.01  "CC(=O)Nc1ccc(cc1)c1csc(Nc2cc(F)ccc2)n1"  
4CJ  InChI             InChI                 1.03   "InChI=1S/C17H14FN3OS/c1-11(22)19-14-7-5-12(6-8-14)16-10-23-17(21-16)20-15-4-2-3-13(18)9-15/h2-10H,1H3,(H,19,22)(H,20,21)"  
4CJ  InChIKey          InChI                 1.03   VXWLHCYIUSTNKY-UHFFFAOYSA-N  
4CJ  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(F)c3)n2"  
4CJ  SMILES            CACTVS                3.385  "CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(F)c3)n2"  
4CJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)F"  
4CJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)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
4CJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide"  
4CJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[4-[2-[(3-fluorophenyl)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
4CJ  "Create component"  2021-07-08  RCSB  
4CJ  "Initial release"   2022-04-27  RCSB  
##
