data_H45 # _chem_comp.id H45 _chem_comp.name "N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-26 _chem_comp.pdbx_modified_date 2014-02-07 _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 459.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H45 _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 4KCK _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 H45 N26 N26 N 0 1 N N N 23.854 6.705 54.158 -7.437 -0.527 -1.238 N26 H45 1 H45 C26 C26 C 0 1 N N N 23.272 5.815 53.354 -6.925 0.392 -0.463 C26 H45 2 H45 C25 C25 C 0 1 Y N N 24.138 4.874 52.604 -7.703 1.598 -0.139 C25 H45 3 H45 S21 S21 S 0 1 Y N N 23.853 4.892 50.900 -7.154 2.923 0.878 S21 H45 4 H45 C22 C22 C 0 1 Y N N 25.059 3.679 50.564 -8.623 3.762 0.658 C22 H45 5 H45 C23 C23 C 0 1 Y N N 25.640 3.307 51.787 -9.453 3.073 -0.130 C23 H45 6 H45 C24 C24 C 0 1 Y N N 25.142 3.955 52.932 -8.963 1.869 -0.584 C24 H45 7 H45 N27 N27 N 0 1 N N N 21.947 5.721 53.151 -5.653 0.232 0.051 N27 H45 8 H45 C31 C31 C 0 1 Y N N 20.966 6.404 53.792 -4.963 -0.967 -0.149 C31 H45 9 H45 C36 C36 C 0 1 Y N N 19.794 5.715 54.106 -3.603 -0.950 -0.428 C36 H45 10 H45 C35 C35 C 0 1 Y N N 18.756 6.380 54.751 -2.924 -2.137 -0.625 C35 H45 11 H45 C34 C34 C 0 1 Y N N 18.876 7.738 55.072 -3.599 -3.341 -0.547 C34 H45 12 H45 C33 C33 C 0 1 Y N N 20.041 8.436 54.747 -4.954 -3.362 -0.270 C33 H45 13 H45 C32 C32 C 0 1 Y N N 21.086 7.765 54.107 -5.636 -2.180 -0.066 C32 H45 14 H45 C37 C37 C 0 1 N N N 17.491 5.622 55.097 -1.448 -2.118 -0.927 C37 H45 15 H45 C38 C38 C 0 1 N N N 17.810 4.630 56.207 -0.659 -2.182 0.383 C38 H45 16 H45 N18 N18 N 0 1 N N N 16.642 4.440 57.018 0.780 -2.164 0.089 N18 H45 17 H45 C17 C17 C 0 1 N N N 16.638 3.407 58.017 1.571 -2.224 1.325 C17 H45 18 H45 C15 C15 C 0 1 Y N N 15.166 3.090 58.208 3.039 -2.204 0.984 C15 H45 19 H45 C14 C14 C 0 1 Y N N 14.301 4.149 58.345 3.713 -3.391 0.763 C14 H45 20 H45 C13 C13 C 0 1 Y N N 12.935 3.903 58.551 5.059 -3.378 0.450 C13 H45 21 H45 C12 C12 C 0 1 Y N N 12.450 2.592 58.588 5.736 -2.177 0.357 C12 H45 22 H45 C11 C11 C 0 1 Y N N 13.334 1.507 58.466 5.062 -0.983 0.578 C11 H45 23 H45 C16 C16 C 0 1 Y N N 14.705 1.757 58.269 3.708 -1.000 0.887 C16 H45 24 H45 N07 N07 N 0 1 N N N 12.890 0.201 58.485 5.744 0.234 0.485 N07 H45 25 H45 C06 C06 C 0 1 N N N 12.035 -0.316 59.348 6.741 0.397 -0.458 C06 H45 26 H45 N06 N06 N 0 1 N N N 11.339 -1.439 59.071 6.974 -0.546 -1.332 N06 H45 27 H45 C05 C05 C 0 1 Y N N 11.804 0.389 60.627 7.540 1.631 -0.477 C05 H45 28 H45 S01 S01 S 0 1 Y N N 10.112 0.484 61.038 7.351 2.986 0.628 S01 H45 29 H45 C02 C02 C 0 1 Y N N 10.430 1.400 62.488 8.614 3.844 -0.133 C02 H45 30 H45 C03 C03 C 0 1 Y N N 11.830 1.556 62.570 9.128 3.139 -1.145 C03 H45 31 H45 C04 C04 C 0 1 Y N N 12.602 1.035 61.531 8.550 1.906 -1.350 C04 H45 32 H45 H1 H1 H 0 1 N N N 23.186 7.304 54.600 -6.893 -1.277 -1.525 H1 H45 33 H45 H2 H2 H 0 1 N N N 25.313 3.285 49.591 -8.851 4.722 1.097 H2 H45 34 H45 H3 H3 H 0 1 N N N 26.424 2.566 51.845 -10.437 3.434 -0.392 H3 H45 35 H45 H4 H4 H 0 1 N N N 25.490 3.767 53.937 -9.519 1.207 -1.231 H4 H45 36 H45 H5 H5 H 0 1 N N N 21.651 5.074 52.448 -5.238 0.952 0.552 H5 H45 37 H45 H6 H6 H 0 1 N N N 19.693 4.671 53.850 -3.076 -0.009 -0.490 H6 H45 38 H45 H7 H7 H 0 1 N N N 18.065 8.247 55.572 -3.066 -4.268 -0.702 H7 H45 39 H45 H8 H8 H 0 1 N N N 20.133 9.485 54.988 -5.477 -4.305 -0.210 H8 H45 40 H45 H9 H9 H 0 1 N N N 21.991 8.297 53.854 -6.694 -2.197 0.155 H9 H45 41 H45 H10 H10 H 0 1 N N N 16.719 6.326 55.440 -1.193 -2.978 -1.546 H10 H45 42 H45 H11 H11 H 0 1 N N N 17.128 5.082 54.210 -1.197 -1.201 -1.458 H11 H45 43 H45 H12 H12 H 0 1 N N N 18.112 3.669 55.766 -0.914 -1.322 1.002 H12 H45 44 H45 H13 H13 H 0 1 N N N 18.629 5.023 56.827 -0.910 -3.100 0.914 H13 H45 45 H45 H14 H14 H 0 1 N N N 16.472 5.304 57.492 1.030 -2.915 -0.537 H14 H45 46 H45 H16 H16 H 0 1 N N N 17.187 2.521 57.666 1.332 -1.365 1.951 H16 H45 47 H45 H17 H17 H 0 1 N N N 17.086 3.768 58.955 1.335 -3.142 1.863 H17 H45 48 H45 H18 H18 H 0 1 N N N 14.670 5.163 58.295 3.186 -4.332 0.835 H18 H45 49 H45 H19 H19 H 0 1 N N N 12.254 4.731 58.682 5.583 -4.307 0.278 H19 H45 50 H45 H20 H20 H 0 1 N N N 11.392 2.413 58.711 6.788 -2.167 0.112 H20 H45 51 H45 H21 H21 H 0 1 N N N 15.399 0.936 58.165 3.180 -0.073 1.056 H21 H45 52 H45 H22 H22 H 0 1 N N N 13.249 -0.411 57.780 5.517 0.964 1.082 H22 H45 53 H45 H23 H23 H 0 1 N N N 10.708 -1.680 59.808 7.674 -0.432 -1.994 H23 H45 54 H45 H24 H24 H 0 1 N N N 9.697 1.775 63.187 8.953 4.825 0.164 H24 H45 55 H45 H25 H25 H 0 1 N N N 12.288 2.061 63.408 9.939 3.508 -1.756 H25 H45 56 H45 H26 H26 H 0 1 N N N 13.675 1.128 61.452 8.864 1.225 -2.128 H26 H45 57 # 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 H45 C22 S21 SING Y N 1 H45 C22 C23 DOUB Y N 2 H45 S21 C25 SING Y N 3 H45 C23 C24 SING Y N 4 H45 C25 C24 DOUB Y N 5 H45 C25 C26 SING N N 6 H45 N27 C26 SING N N 7 H45 N27 C31 SING N N 8 H45 C26 N26 DOUB N N 9 H45 C31 C36 DOUB Y N 10 H45 C31 C32 SING Y N 11 H45 C36 C35 SING Y N 12 H45 C32 C33 DOUB Y N 13 H45 C33 C34 SING Y N 14 H45 C35 C34 DOUB Y N 15 H45 C35 C37 SING N N 16 H45 C37 C38 SING N N 17 H45 C38 N18 SING N N 18 H45 N18 C17 SING N N 19 H45 C17 C15 SING N N 20 H45 C15 C16 DOUB Y N 21 H45 C15 C14 SING Y N 22 H45 C16 C11 SING Y N 23 H45 C14 C13 DOUB Y N 24 H45 C11 N07 SING N N 25 H45 C11 C12 DOUB Y N 26 H45 N07 C06 SING N N 27 H45 C13 C12 SING Y N 28 H45 N06 C06 DOUB N N 29 H45 C06 C05 SING N N 30 H45 C05 S01 SING Y N 31 H45 C05 C04 DOUB Y N 32 H45 S01 C02 SING Y N 33 H45 C04 C03 SING Y N 34 H45 C02 C03 DOUB Y N 35 H45 N26 H1 SING N N 36 H45 C22 H2 SING N N 37 H45 C23 H3 SING N N 38 H45 C24 H4 SING N N 39 H45 N27 H5 SING N N 40 H45 C36 H6 SING N N 41 H45 C34 H7 SING N N 42 H45 C33 H8 SING N N 43 H45 C32 H9 SING N N 44 H45 C37 H10 SING N N 45 H45 C37 H11 SING N N 46 H45 C38 H12 SING N N 47 H45 C38 H13 SING N N 48 H45 N18 H14 SING N N 49 H45 C17 H16 SING N N 50 H45 C17 H17 SING N N 51 H45 C14 H18 SING N N 52 H45 C13 H19 SING N N 53 H45 C12 H20 SING N N 54 H45 C16 H21 SING N N 55 H45 N07 H22 SING N N 56 H45 N06 H23 SING N N 57 H45 C02 H24 SING N N 58 H45 C03 H25 SING N N 59 H45 C04 H26 SING N N 60 # 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 H45 SMILES ACDLabs 12.01 "s1cccc1C(=[N@H])Nc2cccc(c2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4" H45 InChI InChI 1.03 "InChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)" H45 InChIKey InChI 1.03 XOPUOZGTJJXXTH-UHFFFAOYSA-N H45 SMILES_CANONICAL CACTVS 3.370 "N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4" H45 SMILES CACTVS 3.370 "N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4" H45 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1cccs1)/Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N\[H])/c4cccs4" H45 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=N)c2cccs2)CCNCc3cccc(c3)NC(=N)c4cccs4" # 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 H45 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide" H45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[2-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-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 H45 "Create component" 2013-04-26 RCSB H45 "Initial release" 2014-02-12 RCSB #