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 ? ##