data_H1O
#

_chem_comp.id                                   H1O
_chem_comp.name                                 "2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H23 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-20
_chem_comp.pdbx_modified_date                   2021-10-15
_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                       413.468
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H1O
_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       7DBA
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
H1O  C01  C1   C  0  1  Y  N  N  17.520  66.577  48.104   3.694  -2.767   0.769  C01  H1O   1  
H1O  C02  C2   C  0  1  Y  N  N  17.034  65.322  47.759   5.025  -2.406   0.714  C02  H1O   2  
H1O  C03  C3   C  0  1  Y  N  N  16.927  64.953  46.393   5.383  -1.097   0.410  C03  H1O   3  
H1O  C04  C4   C  0  1  Y  N  N  17.305  65.834  45.413   4.379  -0.144   0.159  C04  H1O   4  
H1O  C05  C5   C  0  1  Y  N  N  17.801  67.114  45.766   3.024  -0.523   0.217  C05  H1O   5  
H1O  C06  C6   C  0  1  Y  N  N  17.905  67.475  47.107   2.696  -1.842   0.519  C06  H1O   6  
H1O  C08  C7   C  0  1  Y  N  N  16.578  63.929  44.479   6.390   0.862  -0.032  C08  H1O   7  
H1O  C09  C8   C  0  1  Y  N  N  17.085  65.187  44.163   5.072   1.112  -0.120  C09  H1O   8  
H1O  C10  C9   C  0  1  Y  N  N  18.222  68.096  44.676   1.962   0.468  -0.044  C10  H1O   9  
H1O  C12  C10  C  0  1  Y  N  N  18.364  69.112  42.746  -0.033   1.391  -0.302  C12  H1O  10  
H1O  C13  C11  C  0  1  Y  N  N  19.204  69.727  43.638   0.970   2.351  -0.516  C13  H1O  11  
H1O  C15  C12  C  0  1  Y  N  N  18.274  69.588  41.412  -1.379   1.755  -0.415  C15  H1O  12  
H1O  C16  C13  C  0  1  Y  N  N  19.038  70.680  41.009  -1.712   3.067  -0.732  C16  H1O  13  
H1O  C17  C14  C  0  1  Y  N  N  19.895  71.308  41.918  -0.718   4.011  -0.937  C17  H1O  14  
H1O  C18  C15  C  0  1  Y  N  N  19.984  70.842  43.225   0.610   3.665  -0.836  C18  H1O  15  
H1O  C19  C16  C  0  1  Y  N  N  17.338  68.902  40.419  -2.444   0.747  -0.197  C19  H1O  16  
H1O  C20  C17  C  0  1  Y  N  N  16.124  68.393  40.850  -3.503   1.026   0.666  C20  H1O  17  
H1O  C21  C18  C  0  1  Y  N  N  15.274  67.771  39.949  -4.496   0.083   0.869  C21  H1O  18  
H1O  C22  C19  C  0  1  Y  N  N  15.639  67.658  38.617  -4.439  -1.141   0.211  C22  H1O  19  
H1O  C23  C20  C  0  1  Y  N  N  16.854  68.166  38.186  -3.384  -1.421  -0.651  C23  H1O  20  
H1O  C24  C21  C  0  1  Y  N  N  17.703  68.789  39.087  -2.392  -0.478  -0.860  C24  H1O  21  
H1O  C27  C22  C  0  1  N  N  N  14.057  66.813  41.712  -5.524   1.632   2.353  C27  H1O  22  
H1O  C28  C23  C  0  1  N  N  N  14.731  65.639  37.846  -6.546  -2.017  -0.463  C28  H1O  23  
H1O  C30  C24  C  0  1  N  N  N  18.593  68.213  36.612  -2.218  -2.838  -2.163  C30  H1O  24  
H1O  C31  C25  C  0  1  N  N  N  16.008  62.639  46.495   7.905  -1.081   0.464  C31  H1O  25  
H1O  N07  N1   N  0  1  Y  N  N  16.494  63.814  45.793   6.594  -0.452   0.285  N07  H1O  26  
H1O  N11  N2   N  0  1  Y  N  N  17.768  68.098  43.432   0.617   0.210  -0.009  N11  H1O  27  
H1O  N14  N3   N  0  1  Y  N  N  19.097  69.077  44.829   2.162   1.730  -0.340  N14  H1O  28  
H1O  O25  O1   O  0  1  N  N  N  14.782  67.029  37.708  -5.417  -2.066   0.412  O25  H1O  29  
H1O  O26  O2   O  0  1  N  N  N  14.047  67.257  40.385  -5.529   0.355   1.711  O26  H1O  30  
H1O  O29  O3   O  0  1  N  N  N  17.222  68.052  36.840  -3.330  -2.618  -1.293  O29  H1O  31  
H1O  H1   H1   H  0  1  N  N  N  17.600  66.858  49.144   3.428  -3.787   1.006  H1   H1O  32  
H1O  H2   H2   H  0  1  N  N  N  16.738  64.627  48.531   5.791  -3.142   0.907  H2   H1O  33  
H1O  H3   H3   H  0  1  N  N  N  18.284  68.450  47.376   1.660  -2.142   0.565  H3   H1O  34  
H1O  H4   H4   H  0  1  N  N  N  16.298  63.169  43.765   7.171   1.591  -0.187  H4   H1O  35  
H1O  H5   H5   H  0  1  N  N  N  17.272  65.588  43.178   4.612   2.060  -0.355  H5   H1O  36  
H1O  H6   H6   H  0  1  N  N  N  18.969  71.042  39.994  -2.750   3.352  -0.820  H6   H1O  37  
H1O  H7   H7   H  0  1  N  N  N  20.488  72.155  41.605  -0.989   5.027  -1.184  H7   H1O  38  
H1O  H8   H8   H  0  1  N  N  N  20.646  71.327  43.927   1.376   4.410  -0.998  H8   H1O  39  
H1O  H9   H9   H  0  1  N  N  N  15.840  68.481  41.888  -3.547   1.976   1.178  H9   H1O  40  
H1O  H10  H10  H  0  1  N  N  N  18.649  69.187  38.751  -1.573  -0.696  -1.529  H10  H1O  41  
H1O  H11  H11  H  0  1  N  N  N  13.062  66.426  41.977  -4.621   1.732   2.955  H11  H1O  42  
H1O  H12  H12  H  0  1  N  N  N  14.804  66.013  41.825  -5.547   2.418   1.599  H12  H1O  43  
H1O  H13  H13  H  0  1  N  N  N  14.314  67.651  42.377  -6.400   1.719   2.995  H13  H1O  44  
H1O  H14  H14  H  0  1  N  N  N  14.039  65.221  37.100  -7.247  -2.807  -0.195  H14  H1O  45  
H1O  H15  H15  H  0  1  N  N  N  15.735  65.218  37.691  -7.036  -1.048  -0.369  H15  H1O  46  
H1O  H16  H16  H  0  1  N  N  N  14.378  65.384  38.856  -6.215  -2.159  -1.492  H16  H1O  47  
H1O  H17  H17  H  0  1  N  N  N  18.801  68.110  35.537  -1.292  -2.769  -1.593  H17  H1O  48  
H1O  H18  H18  H  0  1  N  N  N  18.906  69.211  36.952  -2.297  -3.829  -2.610  H18  H1O  49  
H1O  H19  H19  H  0  1  N  N  N  19.150  67.445  37.168  -2.218  -2.084  -2.950  H19  H1O  50  
H1O  H20  H20  H  0  1  N  N  N  16.047  62.817  47.580   8.207  -0.999   1.508  H20  H1O  51  
H1O  H21  H21  H  0  1  N  N  N  14.970  62.435  46.194   7.844  -2.133   0.184  H21  H1O  52  
H1O  H22  H22  H  0  1  N  N  N  16.639  61.774  46.243   8.638  -0.579  -0.167  H22  H1O  53  
H1O  H23  H23  H  0  1  N  N  N  17.097  67.459  43.057   0.199  -0.644   0.185  H23  H1O  54  
#   #
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
H1O  C30  O29  SING  N  N   1  
H1O  O29  C23  SING  N  N   2  
H1O  O25  C28  SING  N  N   3  
H1O  O25  C22  SING  N  N   4  
H1O  C23  C22  DOUB  Y  N   5  
H1O  C23  C24  SING  Y  N   6  
H1O  C22  C21  SING  Y  N   7  
H1O  C24  C19  DOUB  Y  N   8  
H1O  C21  O26  SING  N  N   9  
H1O  C21  C20  DOUB  Y  N  10  
H1O  O26  C27  SING  N  N  11  
H1O  C19  C20  SING  Y  N  12  
H1O  C19  C15  SING  N  N  13  
H1O  C16  C15  DOUB  Y  N  14  
H1O  C16  C17  SING  Y  N  15  
H1O  C15  C12  SING  Y  N  16  
H1O  C17  C18  DOUB  Y  N  17  
H1O  C12  N11  SING  Y  N  18  
H1O  C12  C13  DOUB  Y  N  19  
H1O  C18  C13  SING  Y  N  20  
H1O  N11  C10  SING  Y  N  21  
H1O  C13  N14  SING  Y  N  22  
H1O  C09  C08  DOUB  Y  N  23  
H1O  C09  C04  SING  Y  N  24  
H1O  C08  N07  SING  Y  N  25  
H1O  C10  N14  DOUB  Y  N  26  
H1O  C10  C05  SING  N  N  27  
H1O  C04  C05  DOUB  Y  N  28  
H1O  C04  C03  SING  Y  N  29  
H1O  C05  C06  SING  Y  N  30  
H1O  N07  C03  SING  Y  N  31  
H1O  N07  C31  SING  N  N  32  
H1O  C03  C02  DOUB  Y  N  33  
H1O  C06  C01  DOUB  Y  N  34  
H1O  C02  C01  SING  Y  N  35  
H1O  C01  H1   SING  N  N  36  
H1O  C02  H2   SING  N  N  37  
H1O  C06  H3   SING  N  N  38  
H1O  C08  H4   SING  N  N  39  
H1O  C09  H5   SING  N  N  40  
H1O  C16  H6   SING  N  N  41  
H1O  C17  H7   SING  N  N  42  
H1O  C18  H8   SING  N  N  43  
H1O  C20  H9   SING  N  N  44  
H1O  C24  H10  SING  N  N  45  
H1O  C27  H11  SING  N  N  46  
H1O  C27  H12  SING  N  N  47  
H1O  C27  H13  SING  N  N  48  
H1O  C28  H14  SING  N  N  49  
H1O  C28  H15  SING  N  N  50  
H1O  C28  H16  SING  N  N  51  
H1O  C30  H17  SING  N  N  52  
H1O  C30  H18  SING  N  N  53  
H1O  C30  H19  SING  N  N  54  
H1O  C31  H20  SING  N  N  55  
H1O  C31  H21  SING  N  N  56  
H1O  C31  H22  SING  N  N  57  
H1O  N11  H23  SING  N  N  58  
#   #
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
H1O  InChI             InChI                 1.03   "InChI=1S/C25H23N3O3/c1-28-12-11-17-18(8-6-10-20(17)28)25-26-19-9-5-7-16(23(19)27-25)15-13-21(29-2)24(31-4)22(14-15)30-3/h5-14H,1-4H3,(H,26,27)"  
H1O  InChIKey          InChI                 1.03   YVHIIGJCOXHSPF-UHFFFAOYSA-N  
H1O  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cccc5n(C)ccc45"  
H1O  SMILES            CACTVS                3.385  "COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cccc5n(C)ccc45"  
H1O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1ccc2c1cccc2c3[nH]c4c(cccc4n3)c5cc(c(c(c5)OC)OC)OC"  
H1O  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1ccc2c1cccc2c3[nH]c4c(cccc4n3)c5cc(c(c(c5)OC)OC)OC"  
#
_pdbx_chem_comp_identifier.comp_id          H1O
_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       "2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H1O  "Create component"  2020-10-20  PDBJ  
H1O  "Initial release"   2021-10-20  RCSB  
##
