data_D6F # _chem_comp.id D6F _chem_comp.name "4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H39 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline" _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2019-07-11 _chem_comp.pdbx_modified_date 2020-06-26 _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 563.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D6F _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 6KFJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D6F C41 C1 C 0 1 N N N 6.380 -7.916 -3.993 5.985 8.490 1.194 C41 D6F 1 D6F C39 C2 C 0 1 N N N 7.768 -7.837 -3.355 5.766 7.984 -0.233 C39 D6F 2 D6F N30 N1 N 1 1 Y N N 7.777 -6.828 -2.272 4.905 6.800 -0.205 N30 D6F 3 D6F C31 C3 C 0 1 Y N N 8.077 -5.490 -2.561 5.459 5.608 -0.090 C31 D6F 4 D6F C32 C4 C 0 1 Y N N 8.084 -4.545 -1.539 4.685 4.467 -0.059 C32 D6F 5 D6F C29 C5 C 0 1 Y N N 7.484 -7.210 -0.956 3.597 6.958 -0.289 C29 D6F 6 D6F C28 C6 C 0 1 Y N N 7.492 -6.259 0.060 2.750 5.870 -0.266 C28 D6F 7 D6F C22 C7 C 0 1 Y N N 7.792 -4.928 -0.230 3.295 4.588 -0.151 C22 D6F 8 D6F C12 C8 C 0 1 Y N N 7.799 -3.980 0.790 2.422 3.389 -0.122 C12 D6F 9 D6F C13 C9 C 0 1 Y N N 6.706 -3.873 1.650 2.985 2.119 0.003 C13 D6F 10 D6F C14 C10 C 0 1 Y N N 6.712 -2.925 2.672 2.172 1.006 0.030 C14 D6F 11 D6F C11 C11 C 0 1 Y N N 8.898 -3.136 0.954 1.038 3.530 -0.215 C11 D6F 12 D6F C10 C12 C 0 1 Y N N 8.903 -2.187 1.976 0.229 2.415 -0.188 C10 D6F 13 D6F C4 C13 C 0 1 Y N N 7.810 -2.082 2.835 0.793 1.149 -0.069 C4 D6F 14 D6F N1 N2 N 0 1 N N N 7.815 -1.174 3.813 -0.029 0.020 -0.042 N1 D6F 15 D6F C3 C14 C 0 1 Y N N 7.871 -1.628 5.066 0.538 -1.255 -0.029 C3 D6F 16 D6F C9 C15 C 0 1 Y N N 6.795 -1.430 5.930 0.774 -1.898 1.181 C9 D6F 17 D6F C8 C16 C 0 1 Y N N 6.853 -1.905 7.238 1.333 -3.157 1.196 C8 D6F 18 D6F C5 C17 C 0 1 Y N N 9.007 -2.303 5.514 0.862 -1.884 -1.227 C5 D6F 19 D6F C6 C18 C 0 1 Y N N 9.066 -2.778 6.823 1.421 -3.143 -1.216 C6 D6F 20 D6F C7 C19 C 0 1 Y N N 7.989 -2.580 7.686 1.663 -3.787 -0.003 C7 D6F 21 D6F C20 C20 C 0 1 Y N N 8.047 -3.055 8.993 2.265 -5.142 0.011 C20 D6F 22 D6F C27 C21 C 0 1 Y N N 8.381 -4.388 9.235 2.603 -5.790 -1.181 C27 D6F 23 D6F C26 C22 C 0 1 Y N N 8.440 -4.866 10.540 3.161 -7.050 -1.123 C26 D6F 24 D6F C23 C23 C 0 1 Y N N 7.771 -2.197 10.058 2.516 -5.804 1.216 C23 D6F 25 D6F C24 C24 C 0 1 Y N N 7.828 -2.668 11.366 3.078 -7.064 1.184 C24 D6F 26 D6F N25 N3 N 1 1 Y N N 8.163 -4.007 11.612 3.376 -7.643 0.036 N25 D6F 27 D6F C40 C25 C 0 1 N N N 8.225 -4.512 13.002 3.970 -8.982 0.050 C40 D6F 28 D6F C43 C26 C 0 1 N N N 9.643 -4.360 13.557 5.495 -8.862 0.110 C43 D6F 29 D6F C2 C27 C 0 1 Y N N 7.637 0.111 3.505 -1.417 0.167 -0.029 C2 D6F 30 D6F C19 C28 C 0 1 Y N N 6.466 0.521 2.866 -2.128 0.156 -1.224 C19 D6F 31 D6F C18 C29 C 0 1 Y N N 6.281 1.864 2.544 -3.498 0.301 -1.213 C18 D6F 32 D6F C15 C30 C 0 1 Y N N 8.621 1.047 3.821 -2.088 0.319 1.180 C15 D6F 33 D6F C16 C31 C 0 1 Y N N 8.435 2.391 3.498 -3.458 0.463 1.196 C16 D6F 34 D6F C17 C32 C 0 1 Y N N 7.265 2.799 2.860 -4.172 0.459 -0.002 C17 D6F 35 D6F C21 C33 C 0 1 Y N N 7.079 4.139 2.537 -5.647 0.615 0.012 C21 D6F 36 D6F C37 C34 C 0 1 Y N N 7.071 5.103 3.545 -6.340 0.774 1.215 C37 D6F 37 D6F C36 C35 C 0 1 Y N N 6.885 6.445 3.225 -7.712 0.916 1.183 C36 D6F 38 D6F C33 C36 C 0 1 Y N N 6.902 4.514 1.206 -6.380 0.613 -1.178 C33 D6F 39 D6F C34 C37 C 0 1 Y N N 6.716 5.854 0.878 -7.751 0.761 -1.120 C34 D6F 40 D6F N35 N4 N 1 1 Y N N 6.706 6.825 1.888 -8.368 0.902 0.038 N35 D6F 41 D6F C38 C38 C 0 1 N N N 6.508 8.251 1.544 -9.825 1.056 0.052 C38 D6F 42 D6F C42 C39 C 0 1 N N N 7.857 8.922 1.274 -10.482 -0.322 0.152 C42 D6F 43 D6F H41 H1 H 0 1 N N N 6.387 -8.669 -4.795 5.024 8.750 1.639 H41 D6F 44 D6F H9O H2 H 0 1 N N N 5.641 -8.201 -3.229 6.460 7.709 1.788 H9O D6F 45 D6F H9P H3 H 0 1 N N N 6.113 -6.935 -4.413 6.626 9.371 1.173 H9P D6F 46 D6F H39 H4 H 0 1 N N N 8.032 -8.820 -2.938 5.291 8.765 -0.826 H39 D6F 47 D6F H9M H5 H 0 1 N N N 8.504 -7.554 -4.121 6.727 7.724 -0.677 H9M D6F 48 D6F H31 H6 H 0 1 N N N 8.302 -5.193 -3.575 6.534 5.525 -0.020 H31 D6F 49 D6F H32 H7 H 0 1 N N N 8.316 -3.514 -1.760 5.145 3.494 0.034 H32 D6F 50 D6F H29 H8 H 0 1 N N N 7.252 -8.241 -0.731 3.186 7.952 -0.377 H29 D6F 51 D6F H28 H9 H 0 1 N N N 7.266 -6.552 1.075 1.681 6.007 -0.335 H28 D6F 52 D6F H13 H10 H 0 1 N N N 5.854 -4.525 1.524 4.056 2.008 0.079 H13 D6F 53 D6F H14 H11 H 0 1 N N N 5.866 -2.844 3.338 2.608 0.023 0.126 H14 D6F 54 D6F H11 H12 H 0 1 N N N 9.745 -3.218 0.289 0.600 4.513 -0.307 H11 D6F 55 D6F H10 H13 H 0 1 N N N 9.754 -1.533 2.102 -0.843 2.524 -0.260 H10 D6F 56 D6F H9 H14 H 0 1 N N N 5.915 -0.908 5.585 0.518 -1.410 2.110 H9 D6F 57 D6F H8 H15 H 0 1 N N N 6.018 -1.751 7.906 1.517 -3.656 2.137 H8 D6F 58 D6F H5 H16 H 0 1 N N N 9.841 -2.458 4.846 0.674 -1.384 -2.166 H5 D6F 59 D6F H6 H17 H 0 1 N N N 9.946 -3.300 7.169 1.671 -3.631 -2.147 H6 D6F 60 D6F H27 H18 H 0 1 N N N 8.594 -5.049 8.408 2.429 -5.312 -2.134 H27 D6F 61 D6F H26 H19 H 0 1 N N N 8.699 -5.898 10.727 3.425 -7.559 -2.038 H26 D6F 62 D6F H23 H20 H 0 1 N N N 7.513 -1.166 9.867 2.274 -5.336 2.159 H23 D6F 63 D6F H24 H21 H 0 1 N N N 7.615 -2.003 12.190 3.275 -7.583 2.110 H24 D6F 64 D6F H40 H22 H 0 1 N N N 7.526 -3.938 13.628 3.614 -9.528 0.923 H40 D6F 65 D6F H9N H23 H 0 1 N N N 7.942 -5.575 13.015 3.683 -9.516 -0.855 H9N D6F 66 D6F H9T H24 H 0 1 N N N 9.676 -4.738 14.589 5.782 -8.328 1.015 H9T D6F 67 D6F H43 H25 H 0 1 N N N 10.344 -4.934 12.934 5.937 -9.859 0.120 H43 D6F 68 D6F H9S H26 H 0 1 N N N 9.929 -3.298 13.547 5.851 -8.316 -0.764 H9S D6F 69 D6F H19 H27 H 0 1 N N N 5.703 -0.203 2.621 -1.606 0.034 -2.161 H19 D6F 70 D6F H18 H28 H 0 1 N N N 5.375 2.181 2.049 -4.050 0.293 -2.141 H18 D6F 71 D6F H15 H29 H 0 1 N N N 9.527 0.731 4.316 -1.534 0.323 2.107 H15 D6F 72 D6F H16 H30 H 0 1 N N N 9.198 3.116 3.742 -3.978 0.581 2.135 H16 D6F 73 D6F H37 H31 H 0 1 N N N 7.209 4.808 4.575 -5.810 0.785 2.156 H37 D6F 74 D6F H36 H32 H 0 1 N N N 6.879 7.192 4.005 -8.257 1.039 2.108 H36 D6F 75 D6F H33 H33 H 0 1 N N N 6.909 3.764 0.429 -5.882 0.497 -2.129 H33 D6F 76 D6F H34 H34 H 0 1 N N N 6.580 6.145 -0.153 -8.326 0.760 -2.033 H34 D6F 77 D6F H9L H35 H 0 1 N N N 6.010 8.761 2.382 -10.118 1.662 0.910 H9L D6F 78 D6F H38 H36 H 0 1 N N N 5.879 8.324 0.644 -10.147 1.547 -0.866 H38 D6F 79 D6F H42 H37 H 0 1 N N N 7.696 9.980 1.020 -10.189 -0.928 -0.705 H42 D6F 80 D6F H9Q H38 H 0 1 N N N 8.487 8.853 2.173 -10.159 -0.812 1.071 H9Q D6F 81 D6F H9R H39 H 0 1 N N N 8.357 8.415 0.435 -11.566 -0.208 0.163 H9R D6F 82 # # 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 D6F C41 C39 SING N N 1 D6F C39 N30 SING N N 2 D6F C31 N30 DOUB Y N 3 D6F C31 C32 SING Y N 4 D6F N30 C29 SING Y N 5 D6F C32 C22 DOUB Y N 6 D6F C29 C28 DOUB Y N 7 D6F C22 C28 SING Y N 8 D6F C22 C12 SING N N 9 D6F C12 C11 DOUB Y N 10 D6F C12 C13 SING Y N 11 D6F C34 C33 DOUB Y N 12 D6F C34 N35 SING Y N 13 D6F C11 C10 SING Y N 14 D6F C33 C21 SING Y N 15 D6F C42 C38 SING N N 16 D6F C38 N35 SING N N 17 D6F C13 C14 DOUB Y N 18 D6F N35 C36 DOUB Y N 19 D6F C10 C4 DOUB Y N 20 D6F C21 C17 SING N N 21 D6F C21 C37 DOUB Y N 22 D6F C18 C17 DOUB Y N 23 D6F C18 C19 SING Y N 24 D6F C14 C4 SING Y N 25 D6F C4 N1 SING N N 26 D6F C17 C16 SING Y N 27 D6F C19 C2 DOUB Y N 28 D6F C36 C37 SING Y N 29 D6F C16 C15 DOUB Y N 30 D6F C2 N1 SING N N 31 D6F C2 C15 SING Y N 32 D6F N1 C3 SING N N 33 D6F C3 C5 DOUB Y N 34 D6F C3 C9 SING Y N 35 D6F C5 C6 SING Y N 36 D6F C9 C8 DOUB Y N 37 D6F C6 C7 DOUB Y N 38 D6F C8 C7 SING Y N 39 D6F C7 C20 SING N N 40 D6F C20 C27 DOUB Y N 41 D6F C20 C23 SING Y N 42 D6F C27 C26 SING Y N 43 D6F C23 C24 DOUB Y N 44 D6F C26 N25 DOUB Y N 45 D6F C24 N25 SING Y N 46 D6F N25 C40 SING N N 47 D6F C40 C43 SING N N 48 D6F C41 H41 SING N N 49 D6F C41 H9O SING N N 50 D6F C41 H9P SING N N 51 D6F C39 H39 SING N N 52 D6F C39 H9M SING N N 53 D6F C31 H31 SING N N 54 D6F C32 H32 SING N N 55 D6F C29 H29 SING N N 56 D6F C28 H28 SING N N 57 D6F C13 H13 SING N N 58 D6F C14 H14 SING N N 59 D6F C11 H11 SING N N 60 D6F C10 H10 SING N N 61 D6F C9 H9 SING N N 62 D6F C8 H8 SING N N 63 D6F C5 H5 SING N N 64 D6F C6 H6 SING N N 65 D6F C27 H27 SING N N 66 D6F C26 H26 SING N N 67 D6F C23 H23 SING N N 68 D6F C24 H24 SING N N 69 D6F C40 H40 SING N N 70 D6F C40 H9N SING N N 71 D6F C43 H9T SING N N 72 D6F C43 H43 SING N N 73 D6F C43 H9S SING N N 74 D6F C19 H19 SING N N 75 D6F C18 H18 SING N N 76 D6F C15 H15 SING N N 77 D6F C16 H16 SING N N 78 D6F C37 H37 SING N N 79 D6F C36 H36 SING N N 80 D6F C33 H33 SING N N 81 D6F C34 H34 SING N N 82 D6F C38 H9L SING N N 83 D6F C38 H38 SING N N 84 D6F C42 H42 SING N N 85 D6F C42 H9Q SING N N 86 D6F C42 H9R SING N N 87 # # 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 D6F InChI InChI 1.03 "InChI=1S/C39H39N4/c1-4-40-25-19-34(20-26-40)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)35-21-27-41(5-2)28-22-35)39-17-11-33(12-18-39)36-23-29-42(6-3)30-24-36/h7-30H,4-6H2,1-3H3/q+3" D6F InChIKey InChI 1.03 GYPMVNLFLRHFFL-UHFFFAOYSA-N D6F SMILES_CANONICAL CACTVS 3.385 "CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6" D6F SMILES CACTVS 3.385 "CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6" D6F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC" D6F SMILES "OpenEye OEToolkits" 2.0.7 "CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC" # _pdbx_chem_comp_identifier.comp_id D6F _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-(1-ethylpyridin-1-ium-4-yl)-~{N},~{N}-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D6F _pdbx_chem_comp_synonyms.name "4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D6F "Create component" 2019-07-11 PDBJ D6F "Modify synonyms" 2020-06-05 PDBE D6F "Initial release" 2020-07-01 RCSB ##