data_M82
#

_chem_comp.id                                   M82
_chem_comp.name                                 "4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H21 I N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-04
_chem_comp.pdbx_modified_date                   2019-11-01
_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                       460.311
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    M82
_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       6T1O
_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
M82  N1   N1   N  0  1  Y  N  N  -4.542  14.335  17.105   4.661   0.120   1.375  N1   M82   1  
M82  C2   C1   C  0  1  Y  N  N   2.661  15.901  14.352  -2.888   0.096   0.840  C2   M82   2  
M82  N3   N2   N  0  1  N  N  N  -6.666  12.926  19.324   7.710  -0.352   0.102  N3   M82   3  
M82  C4   C2   C  0  1  Y  N  N   2.039  14.074  12.927  -3.303   0.717  -1.456  C4   M82   4  
M82  C5   C3   C  0  1  Y  N  N   3.291  14.106  12.335  -4.626   0.356  -1.307  C5   M82   5  
M82  C6   C4   C  0  1  N  N  N   0.322  15.002  14.515  -1.004   0.974  -0.533  C6   M82   6  
M82  O    O1   O  0  1  N  N  N  -0.664  14.868  13.794  -0.601   1.403  -1.597  O    M82   7  
M82  C3   C5   C  0  1  Y  N  N   1.702  14.979  13.934  -2.422   0.589  -0.380  C3   M82   8  
M82  C1   C6   C  0  1  Y  N  N   3.916  15.933  13.770  -4.212  -0.266   0.975  C1   M82   9  
M82  C    C7   C  0  1  Y  N  N   4.220  15.044  12.754  -5.080  -0.137  -0.096  C    M82  10  
M82  I    I1   I  0  1  N  N  N   6.097  15.147  11.814  -7.091  -0.682   0.120  I    M82  11  
M82  N    N3   N  0  1  N  N  N   0.251  15.238  15.857  -0.156   0.850   0.508  N    M82  12  
M82  C7   C8   C  0  1  Y  N  N  -0.892  15.193  16.715   1.206   1.122   0.338  C7   M82  13  
M82  C12  C9   C  0  1  Y  N  N  -2.167  14.791  16.295   2.149   0.380   1.028  C12  M82  14  
M82  C11  C10  C  0  1  Y  N  N  -3.203  14.733  17.234   3.498   0.654   0.855  C11  M82  15  
M82  C13  C11  C  0  1  Y  N  N  -5.061  14.482  18.313   5.701   0.807   0.828  C13  M82  16  
M82  N2   N4   N  0  1  Y  N  N  -4.166  14.941  19.219   5.256   1.718   0.014  N2   M82  17  
M82  C10  C12  C  0  1  Y  N  N  -2.959  15.102  18.554   3.899   1.680  -0.017  C10  M82  18  
M82  C9   C13  C  0  1  Y  N  N  -1.710  15.519  18.977   2.931   2.418  -0.705  C9   M82  19  
M82  C8   C14  C  0  1  Y  N  N  -0.676  15.566  18.052   1.607   2.139  -0.527  C8   M82  20  
M82  C14  C15  C  0  1  N  N  N  -6.490  14.223  18.666   7.156   0.548   1.122  C14  M82  21  
M82  C19  C16  C  0  1  N  N  N  -6.309  13.007  20.751   9.171  -0.440   0.214  C19  M82  22  
M82  C18  C17  C  0  1  N  N  N  -6.446  11.659  21.448   9.725  -1.266  -0.949  C18  M82  23  
M82  C17  C18  C  0  1  N  N  N  -7.841  11.101  21.287   9.107  -2.667  -0.914  C17  M82  24  
M82  C16  C19  C  0  1  N  N  N  -8.256  11.104  19.826   7.582  -2.544  -0.984  C16  M82  25  
M82  C15  C20  C  0  1  N  N  N  -8.060  12.473  19.208   7.090  -1.681   0.180  C15  M82  26  
M82  H1   H1   H  0  1  N  N  N  -5.004  14.011  16.279   4.724  -0.607   2.014  H1   M82  27  
M82  H2   H2   H  0  1  N  N  N   2.421  16.599  15.140  -2.212  -0.005   1.676  H2   M82  28  
M82  H4   H4   H  0  1  N  N  N   1.315  13.340  12.605  -2.949   1.097  -2.403  H4   M82  29  
M82  H5   H5   H  0  1  N  N  N   3.541  13.405  11.553  -5.308   0.454  -2.139  H5   M82  30  
M82  H6   H6   H  0  1  N  N  N   4.653  16.647  14.106  -4.572  -0.652   1.917  H6   M82  31  
M82  H7   H7   H  0  1  N  N  N   1.115  15.474  16.301  -0.490   0.571   1.375  H7   M82  32  
M82  H8   H8   H  0  1  N  N  N  -2.347  14.530  15.263   1.836  -0.407   1.698  H8   M82  33  
M82  H10  H10  H  0  1  N  N  N  -1.543  15.802  20.006   3.231   3.208  -1.377  H10  M82  34  
M82  H11  H11  H  0  1  N  N  N   0.305  15.893  18.364   0.863   2.712  -1.061  H11  M82  35  
M82  H12  H12  H  0  1  N  N  N  -6.837  15.016  19.345   7.252   0.085   2.105  H12  M82  36  
M82  H13  H13  H  0  1  N  N  N  -7.092  14.239  17.745   7.703   1.491   1.110  H13  M82  37  
M82  H14  H14  H  0  1  N  N  N  -5.267  13.348  20.838   9.599   0.562   0.184  H14  M82  38  
M82  H15  H15  H  0  1  N  N  N  -6.974  13.731  21.244   9.435  -0.919   1.158  H15  M82  39  
M82  H16  H16  H  0  1  N  N  N  -5.724  10.954  21.010   9.474  -0.781  -1.892  H16  M82  40  
M82  H17  H17  H  0  1  N  N  N  -6.231  11.785  22.519  10.809  -1.344  -0.857  H17  M82  41  
M82  H18  H18  H  0  1  N  N  N  -8.545  11.718  21.864   9.465  -3.244  -1.766  H18  M82  42  
M82  H19  H19  H  0  1  N  N  N  -7.863  10.069  21.666   9.391  -3.167   0.011  H19  M82  43  
M82  H20  H20  H  0  1  N  N  N  -9.318  10.825  19.753   7.297  -2.079  -1.928  H20  M82  44  
M82  H21  H21  H  0  1  N  N  N  -7.646  10.371  19.277   7.134  -3.536  -0.918  H21  M82  45  
M82  H22  H22  H  0  1  N  N  N  -8.713  13.193  19.722   7.363  -2.154   1.123  H22  M82  46  
M82  H23  H23  H  0  1  N  N  N  -8.332  12.426  18.143   6.006  -1.581   0.125  H23  M82  47  
#   #
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
M82  I    C    SING  N  N   1  
M82  C5   C    DOUB  Y  N   2  
M82  C5   C4   SING  Y  N   3  
M82  C    C1   SING  Y  N   4  
M82  C4   C3   DOUB  Y  N   5  
M82  C1   C2   DOUB  Y  N   6  
M82  O    C6   DOUB  N  N   7  
M82  C3   C2   SING  Y  N   8  
M82  C3   C6   SING  N  N   9  
M82  C6   N    SING  N  N  10  
M82  N    C7   SING  N  N  11  
M82  C12  C7   DOUB  Y  N  12  
M82  C12  C11  SING  Y  N  13  
M82  C7   C8   SING  Y  N  14  
M82  N1   C11  SING  Y  N  15  
M82  N1   C13  SING  Y  N  16  
M82  C11  C10  DOUB  Y  N  17  
M82  C8   C9   DOUB  Y  N  18  
M82  C13  C14  SING  N  N  19  
M82  C13  N2   DOUB  Y  N  20  
M82  C10  C9   SING  Y  N  21  
M82  C10  N2   SING  Y  N  22  
M82  C14  N3   SING  N  N  23  
M82  C15  N3   SING  N  N  24  
M82  C15  C16  SING  N  N  25  
M82  N3   C19  SING  N  N  26  
M82  C16  C17  SING  N  N  27  
M82  C19  C18  SING  N  N  28  
M82  C17  C18  SING  N  N  29  
M82  N1   H1   SING  N  N  30  
M82  C2   H2   SING  N  N  31  
M82  C4   H4   SING  N  N  32  
M82  C5   H5   SING  N  N  33  
M82  C1   H6   SING  N  N  34  
M82  N    H7   SING  N  N  35  
M82  C12  H8   SING  N  N  36  
M82  C9   H10  SING  N  N  37  
M82  C8   H11  SING  N  N  38  
M82  C14  H12  SING  N  N  39  
M82  C14  H13  SING  N  N  40  
M82  C19  H14  SING  N  N  41  
M82  C19  H15  SING  N  N  42  
M82  C18  H16  SING  N  N  43  
M82  C18  H17  SING  N  N  44  
M82  C17  H18  SING  N  N  45  
M82  C17  H19  SING  N  N  46  
M82  C16  H20  SING  N  N  47  
M82  C16  H21  SING  N  N  48  
M82  C15  H22  SING  N  N  49  
M82  C15  H23  SING  N  N  50  
#   #
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
M82  InChI             InChI                 1.03   "InChI=1S/C20H21IN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)"  
M82  InChIKey          InChI                 1.03   BNHCQPUZQJMKRK-UHFFFAOYSA-N  
M82  SMILES_CANONICAL  CACTVS                3.385  "Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2"  
M82  SMILES            CACTVS                3.385  "Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2"  
M82  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4)I"  
M82  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4)I"  
#
_pdbx_chem_comp_identifier.comp_id          M82
_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       "4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]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
M82  "Create component"  2019-10-04  PDBE  
M82  "Initial release"   2019-11-06  RCSB  
##
