data_0G3
#

_chem_comp.id                                   0G3
_chem_comp.name                                 "N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H29 F N6 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-05
_chem_comp.pdbx_modified_date                   2021-07-16
_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                       580.675
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0G3
_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       7ORF
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
0G3  C    C1   C  0  1  Y  N  N  58.522   7.247  35.501   -4.209   4.218  -0.078  C    0G3   1  
0G3  O    O1   O  0  1  N  N  N  65.411  15.965  24.788    8.929   1.827  -0.036  O    0G3   2  
0G3  O1   O2   O  0  1  N  N  N  68.326  15.502  30.107    4.951   0.327  -0.073  O1   0G3   3  
0G3  C14  C2   C  0  1  N  N  N  68.092  15.194  28.944    5.269  -0.808  -0.367  C14  0G3   4  
0G3  C15  C3   C  0  1  Y  N  N  68.423  16.129  27.823    6.670  -1.250  -0.203  C15  0G3   5  
0G3  C23  C4   C  0  1  Y  N  N  67.560  16.346  26.749    7.629  -0.366   0.293  C23  0G3   6  
0G3  C19  C5   C  0  1  Y  N  N  67.906  17.249  25.743    8.940  -0.789   0.449  C19  0G3   7  
0G3  N3   N1   N  0  1  N  N  N  67.157  17.433  24.552    9.905   0.094   0.947  N3   0G3   8  
0G3  C20  C6   C  0  1  N  N  N  66.022  16.807  24.138    9.855   1.401   0.621  C20  0G3   9  
0G3  C21  C7   C  0  1  N  N  N  65.560  17.240  22.770   10.951   2.332   1.072  C21  0G3  10  
0G3  C22  C8   C  0  1  N  N  N  65.560  16.090  21.776   10.655   3.748   0.573  C22  0G3  11  
0G3  C18  C9   C  0  1  Y  N  N  69.096  17.969  25.844    9.295  -2.089   0.111  C18  0G3  12  
0G3  C17  C10  C  0  1  Y  N  N  69.942  17.762  26.920    8.346  -2.965  -0.381  C17  0G3  13  
0G3  C16  C11  C  0  1  Y  N  N  69.615  16.844  27.900    7.038  -2.554  -0.540  C16  0G3  14  
0G3  N2   N2   N  0  1  N  N  N  67.311  14.143  28.641    4.344  -1.666  -0.842  N2   0G3  15  
0G3  C13  C12  C  0  1  Y  N  N  67.085  12.979  29.402    2.999  -1.279  -0.906  C13  0G3  16  
0G3  C12  C13  C  0  1  Y  N  N  65.958  12.272  29.019    2.668   0.032  -1.222  C12  0G3  17  
0G3  C11  C14  C  0  1  Y  N  N  65.490  11.229  29.797    1.343   0.413  -1.287  C11  0G3  18  
0G3  C24  C15  C  0  1  Y  N  N  67.837  12.529  30.481    1.997  -2.209  -0.662  C24  0G3  19  
0G3  C25  C16  C  0  1  Y  N  N  67.415  11.432  31.213    0.672  -1.829  -0.727  C25  0G3  20  
0G3  C10  C17  C  0  1  Y  N  N  66.222  10.788  30.889    0.340  -0.516  -1.037  C10  0G3  21  
0G3  N1   N3   N  0  1  N  N  N  65.763   9.735  31.706   -1.003  -0.130  -1.103  N1   0G3  22  
0G3  C9   C18  C  0  1  Y  N  N  64.509   9.237  31.953   -1.939  -0.722  -0.260  C9   0G3  23  
0G3  N    N4   N  0  1  Y  N  N  64.520   7.944  32.369   -1.533  -1.560   0.683  N    0G3  24  
0G3  C8   C19  C  0  1  Y  N  N  63.334   7.344  32.514   -2.381  -2.148   1.509  C8   0G3  25  
0G3  C7   C20  C  0  1  Y  N  N  62.125   7.952  32.278   -3.734  -1.913   1.423  C7   0G3  26  
0G3  C26  C21  C  0  1  Y  N  N  63.326   9.945  31.710   -3.285  -0.424  -0.413  C26  0G3  27  
0G3  C6   C22  C  0  1  Y  N  N  62.112   9.284  31.878   -4.213  -1.032   0.439  C6   0G3  28  
0G3  C5   C23  C  0  1  Y  N  N  60.813   9.965  31.660   -5.654  -0.747   0.316  C5   0G3  29  
0G3  N4   N5   N  0  1  Y  N  N  60.549  10.925  30.656   -6.688  -1.668   0.343  N4   0G3  30  
0G3  C27  C24  C  0  1  N  N  N  61.492  11.461  29.668   -6.557  -3.118   0.500  C27  0G3  31  
0G3  C28  C25  C  0  1  Y  N  N  59.217  11.214  30.740   -7.848  -0.972   0.196  C28  0G3  32  
0G3  S    S1   S  0  1  N  N  N  58.443  12.382  29.683   -9.463  -1.677   0.163  S    0G3  33  
0G3  C29  C26  C  0  1  N  N  N  57.557  11.256  28.616  -10.455  -0.179  -0.056  C29  0G3  34  
0G3  N5   N6   N  0  1  Y  N  N  58.611  10.539  31.669   -7.575   0.307   0.083  N5   0G3  35  
0G3  C4   C27  C  0  1  Y  N  N  59.591   9.754  32.265   -6.244   0.493   0.157  C4   0G3  36  
0G3  C3   C28  C  0  1  Y  N  N  59.222   8.866  33.385   -5.537   1.792   0.078  C3   0G3  37  
0G3  C2   C29  C  0  1  Y  N  N  58.060   8.101  33.335   -4.376   2.004   0.822  C2   0G3  38  
0G3  C1   C30  C  0  1  Y  N  N  57.702   7.279  34.391   -3.718   3.214   0.741  C1   0G3  39  
0G3  C30  C31  C  0  1  Y  N  N  60.020   8.804  34.534   -6.024   2.805  -0.749  C30  0G3  40  
0G3  C31  C32  C  0  1  Y  N  N  59.660   7.999  35.606   -5.362   4.013  -0.819  C31  0G3  41  
0G3  F    F1   F  0  1  N  N  N  58.221   6.379  36.508   -3.564   5.403  -0.150  F    0G3  42  
0G3  H1   H1   H  0  1  N  N  N  66.622  15.814  26.696    7.350   0.644   0.555  H1   0G3  43  
0G3  H2   H2   H  0  1  N  N  N  67.516  18.124  23.925   10.610  -0.235   1.527  H2   0G3  44  
0G3  H3   H3   H  0  1  N  N  N  66.233  18.028  22.401   11.000   2.334   2.161  H3   0G3  45  
0G3  H4   H4   H  0  1  N  N  N  64.538  17.639  22.851   11.905   1.995   0.666  H4   0G3  46  
0G3  H5   H5   H  0  1  N  N  N  65.217  16.452  20.796   10.605   3.746  -0.516  H5   0G3  47  
0G3  H6   H6   H  0  1  N  N  N  66.579  15.687  21.682    9.701   4.084   0.979  H6   0G3  48  
0G3  H7   H7   H  0  1  N  N  N  64.884  15.298  22.131   11.447   4.421   0.899  H7   0G3  49  
0G3  H8   H8   H  0  1  N  N  N  69.358  18.689  25.082   10.318  -2.416   0.233  H8   0G3  50  
0G3  H9   H9   H  0  1  N  N  N  70.863  18.321  26.994    8.628  -3.974  -0.642  H9   0G3  51  
0G3  H10  H10  H  0  1  N  N  N  70.287  16.681  28.729    6.299  -3.242  -0.922  H10  0G3  52  
0G3  H11  H11  H  0  1  N  N  N  66.830  14.194  27.766    4.609  -2.550  -1.138  H11  0G3  53  
0G3  H12  H12  H  0  1  N  N  N  65.442  12.536  28.108    3.447   0.754  -1.416  H12  0G3  54  
0G3  H13  H13  H  0  1  N  N  N  64.550  10.756  29.553    1.085   1.433  -1.532  H13  0G3  55  
0G3  H14  H14  H  0  1  N  N  N  68.752  13.036  30.749    2.255  -3.230  -0.421  H14  0G3  56  
0G3  H15  H15  H  0  1  N  N  N  68.013  11.074  32.038   -0.108  -2.552  -0.537  H15  0G3  57  
0G3  H16  H16  H  0  1  N  N  N  66.491   9.260  32.200   -1.282   0.550  -1.735  H16  0G3  58  
0G3  H17  H17  H  0  1  N  N  N  63.326   6.314  32.838   -2.006  -2.824   2.263  H17  0G3  59  
0G3  H18  H18  H  0  1  N  N  N  61.201   7.406  32.401   -4.418  -2.399   2.102  H18  0G3  60  
0G3  H19  H19  H  0  1  N  N  N  63.354  10.979  31.400   -3.612   0.260  -1.182  H19  0G3  61  
0G3  H20  H20  H  0  1  N  N  N  62.494  11.046  29.853   -6.457  -3.583  -0.482  H20  0G3  62  
0G3  H21  H21  H  0  1  N  N  N  61.161  11.182  28.657   -5.673  -3.341   1.098  H21  0G3  63  
0G3  H22  H22  H  0  1  N  N  N  61.528  12.557  29.753   -7.442  -3.511   0.999  H22  0G3  64  
0G3  H23  H23  H  0  1  N  N  N  56.995  11.829  27.864  -10.283   0.496   0.783  H23  0G3  65  
0G3  H24  H24  H  0  1  N  N  N  58.272  10.591  28.110  -10.168   0.315  -0.984  H24  0G3  66  
0G3  H25  H25  H  0  1  N  N  N  56.859  10.655  29.217  -11.511  -0.445  -0.097  H25  0G3  67  
0G3  H26  H26  H  0  1  N  N  N  57.428   8.149  32.460   -3.996   1.223   1.464  H26  0G3  68  
0G3  H27  H27  H  0  1  N  N  N  56.805   6.679  34.347   -2.820   3.378   1.317  H27  0G3  69  
0G3  H28  H28  H  0  1  N  N  N  60.926   9.389  34.587   -6.922   2.645  -1.327  H28  0G3  70  
0G3  H29  H29  H  0  1  N  N  N  60.264   7.967  36.501   -5.743   4.800  -1.452  H29  0G3  71  
#   #
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
0G3  C22  C21  SING  N  N   1  
0G3  C21  C20  SING  N  N   2  
0G3  C20  N3   SING  N  N   3  
0G3  C20  O    DOUB  N  N   4  
0G3  N3   C19  SING  N  N   5  
0G3  C19  C18  DOUB  Y  N   6  
0G3  C19  C23  SING  Y  N   7  
0G3  C18  C17  SING  Y  N   8  
0G3  C23  C15  DOUB  Y  N   9  
0G3  C17  C16  DOUB  Y  N  10  
0G3  C15  C16  SING  Y  N  11  
0G3  C15  C14  SING  N  N  12  
0G3  C29  S    SING  N  N  13  
0G3  N2   C14  SING  N  N  14  
0G3  N2   C13  SING  N  N  15  
0G3  C14  O1   DOUB  N  N  16  
0G3  C12  C13  DOUB  Y  N  17  
0G3  C12  C11  SING  Y  N  18  
0G3  C13  C24  SING  Y  N  19  
0G3  C27  N4   SING  N  N  20  
0G3  S    C28  SING  N  N  21  
0G3  C11  C10  DOUB  Y  N  22  
0G3  C24  C25  DOUB  Y  N  23  
0G3  N4   C28  SING  Y  N  24  
0G3  N4   C5   SING  Y  N  25  
0G3  C28  N5   DOUB  Y  N  26  
0G3  C10  C25  SING  Y  N  27  
0G3  C10  N1   SING  N  N  28  
0G3  C5   C6   SING  N  N  29  
0G3  C5   C4   DOUB  Y  N  30  
0G3  N5   C4   SING  Y  N  31  
0G3  N1   C9   SING  N  N  32  
0G3  C26  C6   DOUB  Y  N  33  
0G3  C26  C9   SING  Y  N  34  
0G3  C6   C7   SING  Y  N  35  
0G3  C9   N    DOUB  Y  N  36  
0G3  C4   C3   SING  N  N  37  
0G3  C7   C8   DOUB  Y  N  38  
0G3  N    C8   SING  Y  N  39  
0G3  C2   C3   DOUB  Y  N  40  
0G3  C2   C1   SING  Y  N  41  
0G3  C3   C30  SING  Y  N  42  
0G3  C1   C    DOUB  Y  N  43  
0G3  C30  C31  DOUB  Y  N  44  
0G3  C    C31  SING  Y  N  45  
0G3  C    F    SING  N  N  46  
0G3  C23  H1   SING  N  N  47  
0G3  N3   H2   SING  N  N  48  
0G3  C21  H3   SING  N  N  49  
0G3  C21  H4   SING  N  N  50  
0G3  C22  H5   SING  N  N  51  
0G3  C22  H6   SING  N  N  52  
0G3  C22  H7   SING  N  N  53  
0G3  C18  H8   SING  N  N  54  
0G3  C17  H9   SING  N  N  55  
0G3  C16  H10  SING  N  N  56  
0G3  N2   H11  SING  N  N  57  
0G3  C12  H12  SING  N  N  58  
0G3  C11  H13  SING  N  N  59  
0G3  C24  H14  SING  N  N  60  
0G3  C25  H15  SING  N  N  61  
0G3  N1   H16  SING  N  N  62  
0G3  C8   H17  SING  N  N  63  
0G3  C7   H18  SING  N  N  64  
0G3  C26  H19  SING  N  N  65  
0G3  C27  H20  SING  N  N  66  
0G3  C27  H21  SING  N  N  67  
0G3  C27  H22  SING  N  N  68  
0G3  C29  H23  SING  N  N  69  
0G3  C29  H24  SING  N  N  70  
0G3  C29  H25  SING  N  N  71  
0G3  C2   H26  SING  N  N  72  
0G3  C1   H27  SING  N  N  73  
0G3  C30  H28  SING  N  N  74  
0G3  C31  H29  SING  N  N  75  
#   #
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
0G3  InChI             InChI                 1.03   "InChI=1S/C32H29FN6O2S/c1-4-28(40)36-26-7-5-6-22(18-26)31(41)37-25-14-12-24(13-15-25)35-27-19-21(16-17-34-27)30-29(38-32(42-3)39(30)2)20-8-10-23(33)11-9-20/h5-19H,4H2,1-3H3,(H,34,35)(H,36,40)(H,37,41)"  
0G3  InChIKey          InChI                 1.03   UKLFJWKRYNOIGW-UHFFFAOYSA-N  
0G3  SMILES_CANONICAL  CACTVS                3.385  "CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2"  
0G3  SMILES            CACTVS                3.385  "CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2"  
0G3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3cc(ccn3)c4c(nc(n4C)SC)c5ccc(cc5)F"  
0G3  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3cc(ccn3)c4c(nc(n4C)SC)c5ccc(cc5)F"  
#
_pdbx_chem_comp_identifier.comp_id          0G3
_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}-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0G3  "Create component"  2021-06-05  PDBE  
0G3  "Initial release"   2021-07-21  RCSB  
##
