data_Q6S
#

_chem_comp.id                                   Q6S
_chem_comp.name                                 "N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H29 F N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-26
_chem_comp.pdbx_modified_date                   2019-12-27
_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                       488.553
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q6S
_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       6UFX
_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
Q6S  N1   N1   N  0  1  N  N  N  -16.761  -28.791   -5.341  -1.551  -1.597   0.579  N1   Q6S   1  
Q6S  N3   N2   N  0  1  N  N  N  -16.189  -20.807   -4.638   6.048  -2.383  -1.253  N3   Q6S   2  
Q6S  C4   C1   C  0  1  Y  N  N  -16.639  -31.061   -2.599  -4.289  -1.813  -1.156  C4   Q6S   3  
Q6S  C5   C2   C  0  1  Y  N  N  -16.844  -29.869   -3.136  -3.922  -1.918   0.172  C5   Q6S   4  
Q6S  C6   C3   C  0  1  Y  N  N  -16.503  -28.591   -2.351  -4.742  -1.408   1.160  C6   Q6S   5  
Q6S  C7   C4   C  0  1  N  N  N  -14.705  -26.739   -0.859  -7.957   0.338   1.372  C7   Q6S   6  
Q6S  C8   C5   C  0  1  N  N  N  -15.968  -32.548    0.770  -7.080  -0.435  -3.088  C8   Q6S   7  
Q6S  C10  C6   C  0  1  N  N  N  -17.564  -27.679   -5.776  -0.296  -1.971   0.896  C10  Q6S   8  
Q6S  C13  C7   C  0  1  Y  N  N  -16.881  -24.236   -7.363   3.102  -0.416   1.294  C13  Q6S   9  
Q6S  C15  C8   C  0  1  Y  N  N  -15.248  -25.860   -8.215   1.539   1.308   0.681  C15  Q6S  10  
Q6S  C17  C9   C  0  1  N  N  N  -17.497  -22.849   -7.267   4.504  -0.838   1.649  C17  Q6S  11  
Q6S  C20  C10  C  0  1  Y  N  N  -12.796  -26.352  -11.189   1.693   4.711  -0.909  C20  Q6S  12  
Q6S  C21  C11  C  0  1  Y  N  N  -11.641  -26.405  -10.551   0.722   5.390  -0.191  C21  Q6S  13  
Q6S  C22  C12  C  0  1  Y  N  N  -11.574  -26.287   -9.037   0.016   4.742   0.811  C22  Q6S  14  
Q6S  C24  C13  C  0  1  N  N  N  -15.426  -26.109  -11.163   3.018   2.650  -1.411  C24  Q6S  15  
Q6S  C26  C14  C  0  1  N  N  N  -14.955  -20.946   -5.415   6.472  -1.066  -1.381  C26  Q6S  16  
Q6S  C28  C15  C  0  1  N  N  N  -16.266  -20.025   -3.412   6.373  -3.486  -2.161  C28  Q6S  17  
Q6S  C1   C16  C  0  1  Y  N  N  -16.005  -28.705   -1.126  -5.936  -0.788   0.821  C1   Q6S  18  
Q6S  C11  C17  C  0  1  Y  N  N  -16.941  -26.568   -6.609   0.788  -0.967   0.932  C11  Q6S  19  
Q6S  C12  C18  C  0  1  Y  N  N  -17.472  -25.370   -6.547   2.090  -1.353   1.260  C12  Q6S  20  
Q6S  C14  C19  C  0  1  Y  N  N  -15.839  -24.463   -8.137   2.834   0.910   1.010  C14  Q6S  21  
Q6S  C16  C20  C  0  1  Y  N  N  -15.733  -26.847   -7.497   0.514   0.368   0.639  C16  Q6S  22  
Q6S  C18  C21  C  0  1  Y  N  N  -14.029  -26.066   -9.094   1.254   2.732   0.377  C18  Q6S  23  
Q6S  C19  C22  C  0  1  Y  N  N  -14.094  -26.161  -10.412   1.961   3.387  -0.629  C19  Q6S  24  
Q6S  C2   C23  C  0  1  Y  N  N  -15.779  -30.097   -0.512  -6.306  -0.681  -0.511  C2   Q6S  25  
Q6S  C23  C24  C  0  1  Y  N  N  -12.692  -26.121   -8.365   0.278   3.418   1.097  C23  Q6S  26  
Q6S  C25  C25  C  0  1  N  N  N  -17.279  -21.476   -5.184   5.277  -2.466  -0.124  C25  Q6S  27  
Q6S  C27  C26  C  0  1  N  N  N  -15.309  -21.745   -6.505   5.976  -0.364  -0.372  C27  Q6S  28  
Q6S  C3   C27  C  0  1  Y  N  N  -16.069  -31.197   -1.187  -5.482  -1.193  -1.500  C3   Q6S  29  
Q6S  C9   C28  C  0  1  N  N  N  -17.411  -29.818   -4.554  -2.626  -2.592   0.543  C9   Q6S  30  
Q6S  F1   F1   F  0  1  N  N  N  -10.484  -26.571  -11.249   0.462   6.686  -0.467  F1   Q6S  31  
Q6S  N2   N3   N  0  1  N  N  N  -16.735  -22.051   -6.326   5.224  -1.214   0.429  N2   Q6S  32  
Q6S  N4   N4   N  0  1  N  N  N  -18.623  -21.541   -4.677   4.696  -3.544   0.340  N4   Q6S  33  
Q6S  O1   O1   O  0  1  N  N  N  -15.693  -27.580   -0.344  -6.743  -0.287   1.793  O1   Q6S  34  
Q6S  O2   O2   O  0  1  N  N  N  -15.859  -32.471   -0.628  -5.839  -1.084  -2.807  O2   Q6S  35  
Q6S  O3   O3   O  0  1  N  N  N  -18.712  -27.622   -5.483  -0.056  -3.135   1.152  O3   Q6S  36  
Q6S  H1   H1   H  0  1  N  N  N  -15.790  -28.852   -5.574  -1.744  -0.667   0.379  H1   Q6S  37  
Q6S  H2   H2   H  0  1  N  N  N  -16.877  -31.949   -3.165  -3.645  -2.209  -1.927  H2   Q6S  38  
Q6S  H3   H3   H  0  1  N  N  N  -16.666  -27.617   -2.789  -4.453  -1.492   2.198  H3   Q6S  39  
Q6S  H4   H4   H  0  1  N  N  N  -14.543  -25.897   -0.170  -8.505   0.693   2.244  H4   Q6S  40  
Q6S  H5   H5   H  0  1  N  N  N  -13.768  -27.303   -0.975  -7.724   1.181   0.721  H5   Q6S  41  
Q6S  H6   H6   H  0  1  N  N  N  -15.025  -26.354   -1.838  -8.567  -0.384   0.828  H6   Q6S  42  
Q6S  H7   H7   H  0  1  N  N  N  -15.786  -33.583    1.096  -7.893  -0.979  -2.606  H7   Q6S  43  
Q6S  H8   H8   H  0  1  N  N  N  -15.225  -31.882    1.233  -7.050   0.586  -2.707  H8   Q6S  44  
Q6S  H9   H9   H  0  1  N  N  N  -16.978  -32.239    1.076  -7.245  -0.415  -4.166  H9   Q6S  45  
Q6S  H10  H10  H  0  1  N  N  N  -17.477  -22.369   -8.256   5.021  -0.011   2.136  H10  Q6S  46  
Q6S  H11  H11  H  0  1  N  N  N  -18.538  -22.932   -6.920   4.466  -1.692   2.326  H11  Q6S  47  
Q6S  H12  H12  H  0  1  N  N  N  -12.821  -26.444  -12.265   2.237   5.218  -1.692  H12  Q6S  48  
Q6S  H13  H13  H  0  1  N  N  N  -10.626  -26.339   -8.523  -0.740   5.275   1.369  H13  Q6S  49  
Q6S  H14  H14  H  0  1  N  N  N  -15.835  -27.126  -11.256   3.961   2.680  -0.865  H14  Q6S  50  
Q6S  H15  H15  H  0  1  N  N  N  -16.135  -25.478  -10.608   2.711   1.613  -1.548  H15  Q6S  51  
Q6S  H16  H16  H  0  1  N  N  N  -15.265  -25.686  -12.165   3.146   3.123  -2.384  H16  Q6S  52  
Q6S  H17  H17  H  0  1  N  N  N  -13.986  -20.524   -5.194   7.101  -0.679  -2.170  H17  Q6S  53  
Q6S  H18  H18  H  0  1  N  N  N  -17.290  -20.070   -3.011   7.007  -3.119  -2.967  H18  Q6S  54  
Q6S  H19  H19  H  0  1  N  N  N  -15.564  -20.435   -2.671   6.899  -4.266  -1.610  H19  Q6S  55  
Q6S  H20  H20  H  0  1  N  N  N  -16.002  -18.979   -3.627   5.453  -3.895  -2.579  H20  Q6S  56  
Q6S  H21  H21  H  0  1  N  N  N  -18.330  -25.191   -5.915   2.304  -2.387   1.487  H21  Q6S  57  
Q6S  H22  H22  H  0  1  N  N  N  -15.407  -23.659   -8.714   3.630   1.639   1.043  H22  Q6S  58  
Q6S  H23  H23  H  0  1  N  N  N  -15.288  -27.830   -7.534  -0.490   0.672   0.385  H23  Q6S  59  
Q6S  H24  H24  H  0  1  N  N  N  -15.377  -30.178    0.487  -7.235  -0.198  -0.777  H24  Q6S  60  
Q6S  H25  H25  H  0  1  N  N  N  -12.662  -26.023   -7.290  -0.272   2.915   1.878  H25  Q6S  61  
Q6S  H26  H26  H  0  1  N  N  N  -14.668  -22.070   -7.311   6.130   0.692  -0.202  H26  Q6S  62  
Q6S  H27  H27  H  0  1  N  N  N  -18.488  -29.602   -4.502  -2.389  -3.356  -0.197  H27  Q6S  63  
Q6S  H28  H28  H  0  1  N  N  N  -17.255  -30.793   -5.038  -2.725  -3.055   1.525  H28  Q6S  64  
Q6S  H29  H29  H  0  1  N  N  N  -18.728  -21.024   -3.827   4.795  -4.388  -0.127  H29  Q6S  65  
#   #
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
Q6S  F1   C21  SING  N  N   1  
Q6S  C20  C21  DOUB  Y  N   2  
Q6S  C20  C19  SING  Y  N   3  
Q6S  C24  C19  SING  N  N   4  
Q6S  C21  C22  SING  Y  N   5  
Q6S  C19  C18  DOUB  Y  N   6  
Q6S  C18  C23  SING  Y  N   7  
Q6S  C18  C15  SING  N  N   8  
Q6S  C22  C23  DOUB  Y  N   9  
Q6S  C15  C14  DOUB  Y  N  10  
Q6S  C15  C16  SING  Y  N  11  
Q6S  C14  C13  SING  Y  N  12  
Q6S  C16  C11  DOUB  Y  N  13  
Q6S  C13  C17  SING  N  N  14  
Q6S  C13  C12  DOUB  Y  N  15  
Q6S  C17  N2   SING  N  N  16  
Q6S  C11  C12  SING  Y  N  17  
Q6S  C11  C10  SING  N  N  18  
Q6S  C27  N2   SING  N  N  19  
Q6S  C27  C26  DOUB  N  N  20  
Q6S  N2   C25  SING  N  N  21  
Q6S  C10  O3   DOUB  N  N  22  
Q6S  C10  N1   SING  N  N  23  
Q6S  C26  N3   SING  N  N  24  
Q6S  N1   C9   SING  N  N  25  
Q6S  C25  N4   DOUB  N  N  26  
Q6S  C25  N3   SING  N  N  27  
Q6S  N3   C28  SING  N  N  28  
Q6S  C9   C5   SING  N  N  29  
Q6S  C5   C4   DOUB  Y  N  30  
Q6S  C5   C6   SING  Y  N  31  
Q6S  C4   C3   SING  Y  N  32  
Q6S  C6   C1   DOUB  Y  N  33  
Q6S  C3   O2   SING  N  N  34  
Q6S  C3   C2   DOUB  Y  N  35  
Q6S  C1   C2   SING  Y  N  36  
Q6S  C1   O1   SING  N  N  37  
Q6S  C7   O1   SING  N  N  38  
Q6S  O2   C8   SING  N  N  39  
Q6S  N1   H1   SING  N  N  40  
Q6S  C4   H2   SING  N  N  41  
Q6S  C6   H3   SING  N  N  42  
Q6S  C7   H4   SING  N  N  43  
Q6S  C7   H5   SING  N  N  44  
Q6S  C7   H6   SING  N  N  45  
Q6S  C8   H7   SING  N  N  46  
Q6S  C8   H8   SING  N  N  47  
Q6S  C8   H9   SING  N  N  48  
Q6S  C17  H10  SING  N  N  49  
Q6S  C17  H11  SING  N  N  50  
Q6S  C20  H12  SING  N  N  51  
Q6S  C22  H13  SING  N  N  52  
Q6S  C24  H14  SING  N  N  53  
Q6S  C24  H15  SING  N  N  54  
Q6S  C24  H16  SING  N  N  55  
Q6S  C26  H17  SING  N  N  56  
Q6S  C28  H18  SING  N  N  57  
Q6S  C28  H19  SING  N  N  58  
Q6S  C28  H20  SING  N  N  59  
Q6S  C12  H21  SING  N  N  60  
Q6S  C14  H22  SING  N  N  61  
Q6S  C16  H23  SING  N  N  62  
Q6S  C2   H24  SING  N  N  63  
Q6S  C23  H25  SING  N  N  64  
Q6S  C27  H26  SING  N  N  65  
Q6S  C9   H27  SING  N  N  66  
Q6S  C9   H28  SING  N  N  67  
Q6S  N4   H29  SING  N  N  68  
#   #
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
Q6S  SMILES            ACDLabs               12.01  "N(Cc1cc(cc(c1)OC)OC)C(=O)c3cc(CN2C(/N(C)C=C2)=N)cc(c3)c4ccc(cc4C)F"  
Q6S  InChI             InChI                 1.03   "InChI=1S/C28H29FN4O3/c1-18-9-23(29)5-6-26(18)21-10-20(17-33-8-7-32(2)28(33)30)11-22(14-21)27(34)31-16-19-12-24(35-3)15-25(13-19)36-4/h5-15,30H,16-17H2,1-4H3,(H,31,34)/b30-28+"  
Q6S  InChIKey          InChI                 1.03   PSABMKXBOJUOBD-SJCQXOIGSA-N  
Q6S  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1"  
Q6S  SMILES            CACTVS                3.385  "COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1"  
Q6S  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)NCc3cc(cc(c3)OC)OC)c4ccc(cc4C)F)C"  
Q6S  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(ccc1c2cc(cc(c2)C(=O)NCc3cc(cc(c3)OC)OC)CN4C=CN(C4=N)C)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
Q6S  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide"  
Q6S  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[(2-azanylidene-3-methyl-imidazol-1-yl)methyl]-~{N}-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)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
Q6S  "Create component"  2019-09-26  RCSB  
Q6S  "Initial release"   2020-01-01  RCSB  
##
