data_HT2
#

_chem_comp.id                                   HT2
_chem_comp.name                                 "5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C22 H18 N8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "BIS-AMIDINIUM DERIVATIVE OF 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                       394.432
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HT2
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       311D
_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
HT2  N1    N1    N  0  1  N  N  N  10.831  19.702  13.678   1.184   0.002   -9.554  N1    HT2   1  
HT2  N2    N2    N  0  1  N  N  N   8.938  19.031  14.725  -0.632  -1.312   -8.949  N2    HT2   2  
HT2  C1    C1    C  0  1  N  N  N   9.508  19.724  13.711   0.318  -0.491   -8.602  C1    HT2   3  
HT2  C2    C2    C  0  1  Y  N  N   8.860  20.460  12.693   0.468  -0.089   -7.187  C2    HT2   4  
HT2  C3    C3    C  0  1  Y  N  N   9.674  20.935  11.657  -0.407  -0.589   -6.226  C3    HT2   5  
HT2  C4    C4    C  0  1  Y  N  N   9.151  21.706  10.601  -0.260  -0.208   -4.903  C4    HT2   6  
HT2  C5    C5    C  0  1  Y  N  N   7.792  22.029  10.556   0.769   0.678   -4.536  C5    HT2   7  
HT2  C6    C6    C  0  1  Y  N  N   6.944  21.561  11.556   1.641   1.170   -5.516  C6    HT2   8  
HT2  C7    C7    C  0  1  Y  N  N   7.479  20.765  12.623   1.491   0.791   -6.816  C7    HT2   9  
HT2  N3    N3    N  0  1  Y  N  N   9.763  22.266   9.539  -0.941  -0.512   -3.738  N3    HT2  10  
HT2  C8    C8    C  0  1  Y  N  N   8.804  22.960   8.853  -0.328   0.174   -2.725  C8    HT2  11  
HT2  N4    N4    N  0  1  Y  N  N   7.623  22.813   9.426   0.671   0.875   -3.206  N4    HT2  12  
HT2  C9    C9    C  0  1  Y  N  N   9.074  23.689   7.739  -0.735   0.137   -1.306  C9    HT2  13  
HT2  C10   C10   C  0  1  Y  N  N  10.319  23.638   7.137   0.233   0.108   -0.305  C10   HT2  14  
HT2  C11   C11   C  0  1  Y  N  N  10.500  24.284   5.906  -0.155   0.074    1.022  C11   HT2  15  
HT2  C12   C12   C  0  1  Y  N  N   9.463  24.986   5.328  -1.524   0.068    1.355  C12   HT2  16  
HT2  C13   C13   C  0  1  Y  N  N   8.238  25.044   5.971  -2.485   0.098    0.335  C13   HT2  17  
HT2  C14   C14   C  0  1  Y  N  N   8.052  24.412   7.195  -2.095   0.132   -0.969  C14   HT2  18  
HT2  N5    N5    N  0  1  Y  N  N  11.553  24.403   5.067   0.531   0.040    2.220  N5    HT2  19  
HT2  C15   C15   C  0  1  Y  N  N  11.167  25.174   3.994  -0.403   0.016    3.219  C15   HT2  20  
HT2  N6    N6    N  0  1  Y  N  N   9.932  25.583   4.166  -1.607   0.027    2.699  N6    HT2  21  
HT2  C16   C16   C  0  1  Y  N  N  11.905  25.386   2.865  -0.102  -0.023    4.666  C16   HT2  22  
HT2  C17   C17   C  0  1  Y  N  N  12.985  24.552   2.599  -0.869   0.727    5.559  C17   HT2  23  
HT2  C18   C18   C  0  1  Y  N  N  13.762  24.788   1.470  -0.588   0.690    6.907  C18   HT2  24  
HT2  C19   C19   C  0  1  Y  N  N  13.464  25.886   0.639   0.461  -0.097    7.380  C19   HT2  25  
HT2  C20   C20   C  0  1  Y  N  N  12.320  26.667   0.885   1.231  -0.844    6.486  C20   HT2  26  
HT2  C21   C21   C  0  1  Y  N  N  11.540  26.430   2.021   0.948  -0.811    5.139  C21   HT2  27  
HT2  C22   C22   C  0  1  N  N  N  14.339  26.245  -0.394   0.763  -0.137    8.828  C22   HT2  28  
HT2  N7    N7    N  0  1  N  N  N  15.627  25.883  -0.321   1.800  -0.915    9.295  N7    HT2  29  
HT2  N8    N8    N  0  1  N  N  N  13.884  26.961  -1.427   0.048   0.563    9.662  N8    HT2  30  
HT2  HN11  1HN1  H  0  0  N  N  N  11.260  20.224  12.914   1.892   0.612   -9.296  HN11  HT2  31  
HT2  HN12  2HN1  H  0  0  N  N  N  11.163  18.737  13.672   1.085  -0.261  -10.482  HN12  HT2  32  
HT2  HN2   HN2   H  0  1  N  N  N   8.271  19.141  13.961  -0.731  -1.575   -9.877  HN2   HT2  33  
HT2  H3    H3    H  0  1  N  N  N  10.750  20.696  11.673  -1.196  -1.269   -6.511  H3    HT2  34  
HT2  H6    H6    H  0  1  N  N  N   5.872  21.815  11.504   2.433   1.850   -5.240  H6    HT2  35  
HT2  H7    H7    H  0  1  N  N  N   6.810  20.377  13.410   2.167   1.174   -7.566  H7    HT2  36  
HT2  HN3   HN3   H  0  1  N  N  N  10.751  22.181   9.302  -1.707  -1.100   -3.655  HN3   HT2  37  
HT2  H10   H10   H  0  1  N  N  N  11.146  23.096   7.625   1.282   0.113   -0.564  H10   HT2  38  
HT2  H13   H13   H  0  1  N  N  N   7.405  25.597   5.505  -3.535   0.094    0.584  H13   HT2  39  
HT2  H14   H14   H  0  1  N  N  N   7.092  24.484   7.734  -2.840   0.155   -1.750  H14   HT2  40  
HT2  HN5   HN5   H  0  1  N  N  N  12.472  23.986   5.216   1.495   0.035    2.332  HN5   HT2  41  
HT2  H17   H17   H  0  1  N  N  N  13.222  23.713   3.275  -1.682   1.337    5.194  H17   HT2  42  
HT2  H18   H18   H  0  1  N  N  N  14.603  24.113   1.236  -1.181   1.270    7.598  H18   HT2  43  
HT2  H20   H20   H  0  1  N  N  N  12.033  27.468   0.184   2.045  -1.453    6.852  H20   HT2  44  
HT2  H21   H21   H  0  1  N  N  N  10.657  27.052   2.246   1.541  -1.392    4.448  H21   HT2  45  
HT2  HN71  1HN7  H  0  0  N  N  N  16.264  26.144  -1.073   1.998  -0.941   10.245  HN71  HT2  46  
HT2  HN72  2HN7  H  0  0  N  N  N  15.674  24.872  -0.189   2.330  -1.440    8.675  HN72  HT2  47  
HT2  HN8   HN8   H  0  1  N  N  N  14.183  27.534  -0.638  -0.681   1.110    9.333  HN8   HT2  48  
#   #
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
HT2  N1   C1    SING  N  N   1  
HT2  N1   HN11  SING  N  N   2  
HT2  N1   HN12  SING  N  N   3  
HT2  N2   C1    DOUB  N  N   4  
HT2  N2   HN2   SING  N  N   5  
HT2  C1   C2    SING  N  N   6  
HT2  C2   C3    DOUB  Y  N   7  
HT2  C2   C7    SING  Y  N   8  
HT2  C3   C4    SING  Y  N   9  
HT2  C3   H3    SING  N  N  10  
HT2  C4   C5    DOUB  Y  N  11  
HT2  C4   N3    SING  Y  N  12  
HT2  C5   C6    SING  Y  N  13  
HT2  C5   N4    SING  Y  N  14  
HT2  C6   C7    DOUB  Y  N  15  
HT2  C6   H6    SING  N  N  16  
HT2  C7   H7    SING  N  N  17  
HT2  N3   C8    SING  Y  N  18  
HT2  N3   HN3   SING  N  N  19  
HT2  C8   N4    DOUB  Y  N  20  
HT2  C8   C9    SING  Y  N  21  
HT2  C9   C10   DOUB  Y  N  22  
HT2  C9   C14   SING  Y  N  23  
HT2  C10  C11   SING  Y  N  24  
HT2  C10  H10   SING  N  N  25  
HT2  C11  C12   DOUB  Y  N  26  
HT2  C11  N5    SING  Y  N  27  
HT2  C12  C13   SING  Y  N  28  
HT2  C12  N6    SING  Y  N  29  
HT2  C13  C14   DOUB  Y  N  30  
HT2  C13  H13   SING  N  N  31  
HT2  C14  H14   SING  N  N  32  
HT2  N5   C15   SING  Y  N  33  
HT2  N5   HN5   SING  N  N  34  
HT2  C15  N6    DOUB  Y  N  35  
HT2  C15  C16   SING  Y  N  36  
HT2  C16  C17   SING  Y  N  37  
HT2  C16  C21   DOUB  Y  N  38  
HT2  C17  C18   DOUB  Y  N  39  
HT2  C17  H17   SING  N  N  40  
HT2  C18  C19   SING  Y  N  41  
HT2  C18  H18   SING  N  N  42  
HT2  C19  C20   DOUB  Y  N  43  
HT2  C19  C22   SING  N  N  44  
HT2  C20  C21   SING  Y  N  45  
HT2  C20  H20   SING  N  N  46  
HT2  C21  H21   SING  N  N  47  
HT2  C22  N7    SING  N  N  48  
HT2  C22  N8    DOUB  N  N  49  
HT2  N7   HN71  SING  N  N  50  
HT2  N7   HN72  SING  N  N  51  
HT2  N8   HN8   SING  N  N  52  
#   #
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
HT2  SMILES            ACDLabs               10.04  "[N@H]=C(N)c1ccc(cc1)c5nc4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4n5"  
HT2  SMILES_CANONICAL  CACTVS                3.341  "NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(N)=N"  
HT2  SMILES            CACTVS                3.341  "NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(N)=N"  
HT2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(=N)N)C(=N)N"  
HT2  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(=N)N)C(=N)N"  
HT2  InChI             InChI                 1.03   "InChI=1S/C22H18N8/c23-19(24)11-1-3-12(4-2-11)21-27-16-8-6-14(10-18(16)29-21)22-28-15-7-5-13(20(25)26)9-17(15)30-22/h1-10H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)"  
HT2  InChIKey          InChI                 1.03   YEJMAZMIHIFTFO-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
HT2  "SYSTEMATIC NAME"  ACDLabs               10.04  "2'-(4-carbamimidoylphenyl)-1H,3'H-2,5'-bibenzimidazole-6-carboximidamide"  
HT2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HT2  "Create component"      1999-07-08  RCSB  
HT2  "Modify aromatic_flag"  2011-06-04  RCSB  
HT2  "Modify descriptor"     2011-06-04  RCSB  
HT2  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HT2
_pdbx_chem_comp_synonyms.name        "BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
