data_HT
#

_chem_comp.id                                   HT
_chem_comp.name                                 "2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C25 H24 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "HOECHST 33258"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       424.498
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HT
_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       1D46
_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
HT  O1    O1    O  0  1  N  N  N  11.025  16.483  18.503   10.783   0.939   0.260  O1    HT   1  
HT  C1    C1    C  0  1  Y  N  N  10.486  16.967  17.382    9.457   0.651   0.199  C1    HT   2  
HT  C4    C4    C  0  1  Y  N  N   9.421  18.045  15.037    6.753   0.064   0.073  C4    HT   3  
HT  C2    C2    C  0  1  Y  N  N   9.294  16.460  16.848    8.523   1.678   0.238  C2    HT   4  
HT  C3    C3    C  0  1  Y  N  N   8.746  17.002  15.669    7.177   1.390   0.176  C3    HT   5  
HT  C6    C6    C  0  1  Y  N  N  11.147  18.010  16.730    9.040  -0.669   0.091  C6    HT   6  
HT  C5    C5    C  0  1  Y  N  N  10.625  18.549  15.551    7.695  -0.965   0.028  C5    HT   7  
HT  C7    C7    C  0  1  Y  N  N   8.861  18.642  13.779    5.310  -0.250   0.005  C7    HT   8  
HT  N1    N1    N  0  1  Y  N  N   9.627  19.279  12.887    4.301   0.675   0.041  N1    HT   9  
HT  C8    C8    C  0  1  Y  N  N   8.794  19.919  12.001    3.110  -0.022  -0.048  C8    HT  10  
HT  C9    C9    C  0  1  Y  N  N   7.500  19.662  12.385    3.457  -1.383  -0.136  C9    HT  11  
HT  N2    N2    N  0  1  Y  N  N   7.574  18.842  13.512    4.804  -1.454  -0.103  N2    HT  12  
HT  C10   C10   C  0  1  Y  N  N   6.425  20.177  11.688    2.449  -2.351  -0.238  C10   HT  13  
HT  C11   C11   C  0  1  Y  N  N   6.703  20.962  10.587    1.140  -1.974  -0.252  C11   HT  14  
HT  C12   C12   C  0  1  Y  N  N   8.040  21.228  10.203    0.788  -0.621  -0.165  C12   HT  15  
HT  C13   C13   C  0  1  Y  N  N   9.096  20.700  10.913    1.778   0.355  -0.062  C13   HT  16  
HT  C14   C14   C  0  1  Y  N  N   8.273  22.044   9.043   -0.636  -0.227  -0.182  C14   HT  17  
HT  N3    N3    N  0  1  Y  N  N   9.330  22.325   8.606   -1.693  -1.094  -0.278  N3    HT  18  
HT  C15   C15   C  0  1  Y  N  N   9.227  23.118   7.499   -2.847  -0.335  -0.259  C15   HT  19  
HT  C16   C16   C  0  1  Y  N  N   7.868  23.266   7.336   -2.434   1.005  -0.148  C16   HT  20  
HT  N4    N4    N  0  1  Y  N  N   7.265  22.548   8.352   -1.079   1.004  -0.101  N4    HT  21  
HT  C17   C17   C  0  1  Y  N  N   7.181  23.973   6.372   -3.395   2.021  -0.105  C17   HT  22  
HT  C18   C18   C  0  1  Y  N  N   8.028  24.598   5.479   -4.722   1.709  -0.170  C18   HT  23  
HT  C19   C19   C  0  1  Y  N  N   9.445  24.500   5.577   -5.134   0.382  -0.279  C19   HT  24  
HT  C20   C20   C  0  1  Y  N  N   9.871  23.719   6.645   -4.199  -0.639  -0.324  C20   HT  25  
HT  N5    N5    N  0  1  N  N  N  10.242  25.234   4.515   -6.498   0.080  -0.344  N5    HT  26  
HT  C21   C21   C  0  1  N  N  N   9.682  25.148   3.473   -7.311   1.302  -0.280  C21   HT  27  
HT  C22   C22   C  0  1  N  N  N  10.314  25.929   2.345   -8.789   0.936  -0.433  C22   HT  28  
HT  N6    N6    N  0  1  N  N  N  11.690  25.449   2.182   -9.172  -0.003   0.630  N6    HT  29  
HT  C23   C23   C  0  1  N  N  N  12.403  25.753   3.420   -8.358  -1.225   0.567  C23   HT  30  
HT  C24   C24   C  0  1  N  N  N  11.683  24.933   4.469   -6.880  -0.859   0.720  C24   HT  31  
HT  C25   C25   C  0  1  N  N  N  12.415  26.117   1.114  -10.604  -0.321   0.562  C25   HT  32  
HT  HO1   HO1   H  0  1  N  N  N  11.960  16.368  18.381   11.139   0.963   1.159  HO1   HT  33  
HT  H2    H2    H  0  1  N  N  N   8.790  15.645  17.346    8.852   2.704   0.318  H2    HT  34  
HT  H3    H3    H  0  1  N  N  N   7.822  16.617  15.263    6.451   2.189   0.207  H3    HT  35  
HT  H5    H5    H  0  1  N  N  N  11.144  19.347  15.040    7.371  -1.992  -0.052  H5    HT  36  
HT  H6    H6    H  0  1  N  N  N  12.066  18.402  17.139    9.769  -1.465   0.056  H6    HT  37  
HT  HN1   HN1   H  0  1  N  N  N  10.627  19.288  12.868    4.402   1.637   0.114  HN1   HT  38  
HT  H10   H10   H  0  1  N  N  N   5.409  19.974  11.992    2.710  -3.396  -0.306  H10   HT  39  
HT  H11   H11   H  0  1  N  N  N   5.890  21.379  10.011    0.368  -2.724  -0.331  H11   HT  40  
HT  H13   H13   H  0  1  N  N  N  10.119  20.893  10.626    1.507   1.398   0.006  H13   HT  41  
HT  HN3   HN3   H  0  1  N  N  N  10.198  22.020   8.998   -1.640  -2.060  -0.347  HN3   HT  42  
HT  H17   H17   H  0  1  N  N  N   6.104  24.031   6.321   -3.086   3.053  -0.019  H17   HT  43  
HT  H18   H18   H  0  1  N  N  N   7.601  25.182   4.677   -5.459   2.497  -0.136  H18   HT  44  
HT  H20   H20   H  0  1  N  N  N  10.943  23.626   6.738   -4.521  -1.666  -0.409  H20   HT  45  
HT  H211  H211  H  0  0  N  N  N   9.676  24.087   3.183   -7.156   1.793   0.681  H211  HT  46  
HT  H212  H212  H  0  0  N  N  N   8.679  25.573   3.622   -7.018   1.976  -1.085  H212  HT  47  
HT  H221  H221  H  0  0  N  N  N   9.748  25.772   1.415   -9.397   1.838  -0.358  H221  HT  48  
HT  H222  H222  H  0  0  N  N  N  10.308  27.005   2.574   -8.950   0.470  -1.406  H222  HT  49  
HT  H231  H231  H  0  0  N  N  N  13.464  25.471   3.350   -8.651  -1.900   1.371  H231  HT  50  
HT  H232  H232  H  0  0  N  N  N  12.402  26.828   3.653   -8.513  -1.716  -0.394  H232  HT  51  
HT  H241  H241  H  0  0  N  N  N  12.120  25.160   5.453   -6.272  -1.761   0.644  H241  HT  52  
HT  H242  H242  H  0  0  N  N  N  11.800  23.870   4.210   -6.720  -0.393   1.692  H242  HT  53  
HT  H253  H253  H  0  0  N  N  N  11.740  26.286   0.262  -10.831  -0.774  -0.403  H253  HT  54  
HT  H252  H252  H  0  0  N  N  N  12.795  27.083   1.478  -10.860  -1.018   1.360  H252  HT  55  
HT  H251  H251  H  0  0  N  N  N  13.259  25.488   0.794  -11.185   0.595   0.679  H251  HT  56  
#   #
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
HT  O1   C1    SING  N  N   1  
HT  O1   HO1   SING  N  N   2  
HT  C1   C2    DOUB  Y  N   3  
HT  C1   C6    SING  Y  N   4  
HT  C2   C3    SING  Y  N   5  
HT  C2   H2    SING  N  N   6  
HT  C3   C4    DOUB  Y  N   7  
HT  C3   H3    SING  N  N   8  
HT  C4   C5    SING  Y  N   9  
HT  C4   C7    SING  Y  N  10  
HT  C5   C6    DOUB  Y  N  11  
HT  C5   H5    SING  N  N  12  
HT  C6   H6    SING  N  N  13  
HT  C7   N1    SING  Y  N  14  
HT  C7   N2    DOUB  Y  N  15  
HT  N1   C8    SING  Y  N  16  
HT  N1   HN1   SING  N  N  17  
HT  C8   C9    DOUB  Y  N  18  
HT  C8   C13   SING  Y  N  19  
HT  C9   N2    SING  Y  N  20  
HT  C9   C10   SING  Y  N  21  
HT  C10  C11   DOUB  Y  N  22  
HT  C10  H10   SING  N  N  23  
HT  C11  C12   SING  Y  N  24  
HT  C11  H11   SING  N  N  25  
HT  C12  C13   DOUB  Y  N  26  
HT  C12  C14   SING  Y  N  27  
HT  C13  H13   SING  N  N  28  
HT  C14  N3    SING  Y  N  29  
HT  C14  N4    DOUB  Y  N  30  
HT  N3   C15   SING  Y  N  31  
HT  N3   HN3   SING  N  N  32  
HT  C15  C16   DOUB  Y  N  33  
HT  C15  C20   SING  Y  N  34  
HT  C16  N4    SING  Y  N  35  
HT  C16  C17   SING  Y  N  36  
HT  C17  C18   DOUB  Y  N  37  
HT  C17  H17   SING  N  N  38  
HT  C18  C19   SING  Y  N  39  
HT  C18  H18   SING  N  N  40  
HT  C19  C20   DOUB  Y  N  41  
HT  C19  N5    SING  N  N  42  
HT  C20  H20   SING  N  N  43  
HT  N5   C21   SING  N  N  44  
HT  N5   C24   SING  N  N  45  
HT  C21  C22   SING  N  N  46  
HT  C21  H211  SING  N  N  47  
HT  C21  H212  SING  N  N  48  
HT  C22  N6    SING  N  N  49  
HT  C22  H221  SING  N  N  50  
HT  C22  H222  SING  N  N  51  
HT  N6   C23   SING  N  N  52  
HT  N6   C25   SING  N  N  53  
HT  C23  C24   SING  N  N  54  
HT  C23  H231  SING  N  N  55  
HT  C23  H232  SING  N  N  56  
HT  C24  H241  SING  N  N  57  
HT  C24  H242  SING  N  N  58  
HT  C25  H253  SING  N  N  59  
HT  C25  H252  SING  N  N  60  
HT  C25  H251  SING  N  N  61  
#   #
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
HT  SMILES            ACDLabs               10.04  "Oc1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n5)N6CCN(C)CC6"  
HT  SMILES_CANONICAL  CACTVS                3.341  "CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6"  
HT  SMILES            CACTVS                3.341  "CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6"  
HT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O"  
HT  SMILES            "OpenEye OEToolkits"  1.5.0  "CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O"  
HT  InChI             InChI                 1.03   "InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)"  
HT  InChIKey          InChI                 1.03   INAAIJLSXJJHOZ-UHFFFAOYSA-N  
#   #
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
HT  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-[6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazol-2'-yl]phenol"  
HT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HT  "Create component"      1999-07-08  RCSB  
HT  "Modify aromatic_flag"  2011-06-04  RCSB  
HT  "Modify descriptor"     2011-06-04  RCSB  
HT  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HT
_pdbx_chem_comp_synonyms.name        "HOECHST 33258"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
