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                    2008-10-14 
_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 N 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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h23,25,29-30H,24,26H2/b23-19?,25-20+ 
HT2 InChIKey         InChI                1.02b YEJMAZMIHIFTFO-QKBQPTANDU                                                                                                                                                                              
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                                                                                                                                             
# 
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 
# 
