data_47F
#

_chem_comp.id                                   47F
_chem_comp.name                                 "N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H15 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                       309.386
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    47F
_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       5SB3
_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
47F  N1   N1   N  0  1  N  N  N  21.333  38.853  11.708   5.703   0.340  -0.302  N1   47F   1  
47F  N3   N2   N  0  1  N  N  N  20.311  37.609   3.264  -2.954  -1.230  -0.168  N3   47F   2  
47F  C4   C1   C  0  1  Y  N  N  22.461  39.898   8.350   2.320   1.693   0.178  C4   47F   3  
47F  C5   C2   C  0  1  Y  N  N  22.366  39.849   9.709   3.694   1.621   0.087  C5   47F   4  
47F  C6   C3   C  0  1  Y  N  N  21.488  38.966  10.299   4.309   0.410  -0.210  C6   47F   5  
47F  C7   C4   C  0  1  N  N  N  22.282  39.100  12.688   6.348  -0.782   0.076  C7   47F   6  
47F  C8   C5   C  0  1  N  N  N  21.807  38.880  14.073   7.836  -0.901  -0.128  C8   47F   7  
47F  C10  C6   C  0  1  Y  N  N  22.320  40.026   5.363  -0.573   1.769   0.366  C10  47F   8  
47F  C13  C7   C  0  1  Y  N  N  20.612  37.361   0.873  -4.729   0.327  -0.670  C13  47F   9  
47F  C15  C8   C  0  1  Y  N  N  19.459  38.742  -0.600  -6.989  -0.202  -0.079  C15  47F  10  
47F  C17  C9   C  0  1  Y  N  N  19.112  39.042   1.718  -5.237  -1.758   0.414  C17  47F  11  
47F  C1   C10  C  0  1  Y  N  N  20.704  38.136   9.536   3.542  -0.730  -0.415  C1   47F  12  
47F  C11  C11  C  0  1  Y  N  N  21.055  38.421   4.160  -1.987  -0.250  -0.004  C11  47F  13  
47F  C12  C12  C  0  1  Y  N  N  19.994  38.022   1.937  -4.308  -0.886  -0.141  C12  47F  14  
47F  C14  C13  C  0  1  Y  N  N  20.343  37.722  -0.409  -6.068   0.666  -0.637  C14  47F  15  
47F  C16  C14  C  0  1  Y  N  N  18.846  39.401   0.434  -6.573  -1.411   0.448  C16  47F  16  
47F  C2   C15  C  0  1  Y  N  N  20.801  38.187   8.183   2.167  -0.663  -0.324  C2   47F  17  
47F  C3   C16  C  0  1  Y  N  N  21.679  39.060   7.565   1.548   0.549  -0.021  C3   47F  18  
47F  C9   C17  C  0  1  Y  N  N  21.732  39.071   6.113   0.070   0.624   0.076  C9   47F  19  
47F  N2   N3   N  0  1  Y  N  N  21.012  38.178   5.402  -0.707  -0.433  -0.115  N2   47F  20  
47F  O1   O1   O  0  1  N  N  N  23.383  39.461  12.409   5.730  -1.695   0.581  O1   47F  21  
47F  S1   S1   S  0  1  Y  N  N  21.970  39.805   3.710  -2.304   1.436   0.394  S1   47F  22  
47F  H1   H1   H  0  1  N  N  N  20.433  38.561  12.030   6.206   1.096  -0.643  H1   47F  23  
47F  H2   H2   H  0  1  N  N  N  19.997  36.712   3.576  -2.690  -2.154  -0.302  H2   47F  24  
47F  H3   H3   H  0  1  N  N  N  23.146  40.590   7.882   1.843   2.634   0.408  H3   47F  25  
47F  H4   H4   H  0  1  N  N  N  22.975  40.499  10.320   4.293   2.506   0.245  H4   47F  26  
47F  H5   H5   H  0  1  N  N  N  22.621  39.100  14.780   8.343  -0.108   0.421  H5   47F  27  
47F  H6   H6   H  0  1  N  N  N  20.954  39.544  14.278   8.177  -1.870   0.236  H6   47F  28  
47F  H7   H7   H  0  1  N  N  N  21.493  37.832  14.191   8.066  -0.811  -1.190  H7   47F  29  
47F  H8   H8   H  0  1  N  N  N  22.931  40.824   5.758  -0.110   2.726   0.553  H8   47F  30  
47F  H9   H9   H  0  1  N  N  N  21.307  36.559   1.070  -4.010   1.007  -1.102  H9   47F  31  
47F  H10  H10  H  0  1  N  N  N  19.231  39.045  -1.611  -8.035   0.065  -0.055  H10  47F  32  
47F  H11  H11  H  0  1  N  N  N  18.638  39.551   2.544  -4.913  -2.702   0.826  H11  47F  33  
47F  H12  H12  H  0  1  N  N  N  20.017  37.449  10.008   4.022  -1.669  -0.645  H12  47F  34  
47F  H13  H13  H  0  1  N  N  N  20.811  37.221  -1.243  -6.396   1.610  -1.048  H13  47F  35  
47F  H14  H14  H  0  1  N  N  N  18.153  40.204   0.229  -7.294  -2.086   0.884  H14  47F  36  
47F  H15  H15  H  0  1  N  N  N  20.184  37.537   7.580   1.571  -1.549  -0.484  H15  47F  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
47F  C15  C14  DOUB  Y  N   1  
47F  C15  C16  SING  Y  N   2  
47F  C14  C13  SING  Y  N   3  
47F  C16  C17  DOUB  Y  N   4  
47F  C13  C12  DOUB  Y  N   5  
47F  C17  C12  SING  Y  N   6  
47F  C12  N3   SING  N  N   7  
47F  N3   C11  SING  N  N   8  
47F  S1   C11  SING  Y  N   9  
47F  S1   C10  SING  Y  N  10  
47F  C11  N2   DOUB  Y  N  11  
47F  C10  C9   DOUB  Y  N  12  
47F  N2   C9   SING  Y  N  13  
47F  C9   C3   SING  N  N  14  
47F  C3   C2   DOUB  Y  N  15  
47F  C3   C4   SING  Y  N  16  
47F  C2   C1   SING  Y  N  17  
47F  C4   C5   DOUB  Y  N  18  
47F  C1   C6   DOUB  Y  N  19  
47F  C5   C6   SING  Y  N  20  
47F  C6   N1   SING  N  N  21  
47F  N1   C7   SING  N  N  22  
47F  O1   C7   DOUB  N  N  23  
47F  C7   C8   SING  N  N  24  
47F  N1   H1   SING  N  N  25  
47F  N3   H2   SING  N  N  26  
47F  C4   H3   SING  N  N  27  
47F  C5   H4   SING  N  N  28  
47F  C8   H5   SING  N  N  29  
47F  C8   H6   SING  N  N  30  
47F  C8   H7   SING  N  N  31  
47F  C10  H8   SING  N  N  32  
47F  C13  H9   SING  N  N  33  
47F  C15  H10  SING  N  N  34  
47F  C17  H11  SING  N  N  35  
47F  C1   H12  SING  N  N  36  
47F  C14  H13  SING  N  N  37  
47F  C16  H14  SING  N  N  38  
47F  C2   H15  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
47F  SMILES            ACDLabs               12.01  "CC(=O)Nc1ccc(cc1)c1csc(Nc2ccccc2)n1"  
47F  InChI             InChI                 1.03   "InChI=1S/C17H15N3OS/c1-12(21)18-15-9-7-13(8-10-15)16-11-22-17(20-16)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)(H,19,20)"  
47F  InChIKey          InChI                 1.03   YGMJBEOTQXTTRR-UHFFFAOYSA-N  
47F  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3)n2"  
47F  SMILES            CACTVS                3.385  "CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3)n2"  
47F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3ccccc3"  
47F  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3ccccc3"  
#   #
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
47F  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide"  
47F  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[4-(2-phenylazanyl-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
47F  "Create component"  2021-07-08  RCSB  
47F  "Initial release"   2022-04-27  RCSB  
##
