data_FL5 # _chem_comp.id FL5 _chem_comp.name "12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-07-19 _chem_comp.pdbx_modified_date 2019-07-26 _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 443.567 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FL5 _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 6H22 _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 FL5 N N1 N 0 1 Y N N 36.868 68.107 17.164 2.260 1.751 1.827 N FL5 1 FL5 C1 C1 C 0 1 N N N 36.084 67.027 16.564 3.676 2.029 1.575 C1 FL5 2 FL5 N1 N2 N 0 1 Y N N 38.210 68.122 17.007 1.526 2.319 2.718 N1 FL5 3 FL5 C2 C2 C 0 1 Y N N 37.609 69.893 18.129 0.235 0.930 1.725 C2 FL5 4 FL5 N2 N3 N 0 1 Y N N 38.660 69.206 17.592 0.324 1.860 2.688 N2 FL5 5 FL5 C3 C3 C 0 1 Y N N 37.830 71.174 18.837 -0.971 0.154 1.357 C3 FL5 6 FL5 C4 C4 C 0 1 Y N N 38.731 71.191 19.903 -1.550 -0.708 2.282 C4 FL5 7 FL5 C7 C5 C 0 1 N N N 39.129 75.820 20.297 -4.067 -2.921 -0.800 C7 FL5 8 FL5 C8 C6 C 0 1 N N N 39.325 74.489 22.325 -4.770 -2.878 1.493 C8 FL5 9 FL5 C10 C7 C 0 1 Y N N 37.371 73.507 19.245 -2.670 -0.457 -0.250 C10 FL5 10 FL5 C11 C8 C 0 1 Y N N 37.149 72.349 18.495 -1.538 0.285 0.079 C11 FL5 11 FL5 C12 C9 C 0 1 Y N N 36.206 72.395 17.356 -0.944 1.202 -0.911 C12 FL5 12 FL5 C13 C10 C 0 1 Y N N 35.049 71.690 17.078 0.311 1.129 -1.481 C13 FL5 13 FL5 C14 C11 C 0 1 N N N 37.375 74.237 16.026 -2.881 2.797 -1.157 C14 FL5 14 FL5 C15 C12 C 0 1 N N N 37.227 74.855 14.664 -3.882 2.158 -2.122 C15 FL5 15 FL5 C16 C13 C 0 1 Y N N 34.367 70.601 17.814 1.354 0.109 -1.230 C16 FL5 16 FL5 C17 C14 C 0 1 Y N N 33.014 70.747 18.105 1.778 -0.718 -2.265 C17 FL5 17 FL5 C C15 C 0 1 N N N 36.946 65.971 15.925 3.799 3.149 0.539 C FL5 18 FL5 C18 C16 C 0 1 Y N N 32.320 69.760 18.788 2.749 -1.674 -2.036 C18 FL5 19 FL5 C19 C17 C 0 1 Y N N 32.962 68.599 19.206 3.309 -1.816 -0.773 C19 FL5 20 FL5 C20 C18 C 0 1 N N N 30.826 67.684 20.006 4.724 -3.653 -1.647 C20 FL5 21 FL5 C21 C19 C 0 1 N N N 32.900 66.314 20.112 4.879 -2.938 0.782 C21 FL5 22 FL5 C22 C20 C 0 1 Y N N 34.336 68.487 18.979 2.896 -0.995 0.270 C22 FL5 23 FL5 C23 C21 C 0 1 Y N N 35.036 69.440 18.230 1.919 -0.024 0.046 C23 FL5 24 FL5 C24 C22 C 0 1 Y N N 36.447 69.193 17.871 1.489 0.848 1.155 C24 FL5 25 FL5 C5 C23 C 0 1 Y N N 38.950 72.346 20.634 -2.675 -1.436 1.940 C5 FL5 26 FL5 C6 C24 C 0 1 Y N N 38.259 73.507 20.310 -3.232 -1.311 0.680 C6 FL5 27 FL5 C9 C25 C 0 1 N N N 37.139 75.315 21.581 -5.463 -1.140 -0.007 C9 FL5 28 FL5 N3 N4 N 1 1 N N N 38.461 74.757 21.119 -4.369 -2.053 0.346 N3 FL5 29 FL5 N4 N5 N 0 1 Y N N 34.542 72.143 15.894 0.401 2.175 -2.317 N4 FL5 30 FL5 N5 N6 N 0 1 Y N N 35.324 73.082 15.420 -0.698 2.842 -2.275 N5 FL5 31 FL5 N6 N7 N 0 1 Y N N 36.336 73.240 16.301 -1.533 2.307 -1.455 N6 FL5 32 FL5 N7 N8 N 0 1 N N N 32.264 67.586 19.812 4.288 -2.786 -0.550 N7 FL5 33 FL5 H1 H1 H 0 1 N N N 35.424 67.456 15.795 4.157 2.339 2.503 H1 FL5 34 FL5 H2 H2 H 0 1 N N N 35.474 66.556 17.349 4.162 1.130 1.197 H2 FL5 35 FL5 H3 H3 H 0 1 N N N 39.266 70.289 20.162 -1.120 -0.811 3.267 H3 FL5 36 FL5 H4 H4 H 0 1 N N N 39.267 76.724 20.908 -3.254 -3.599 -0.539 H4 FL5 37 FL5 H5 H5 H 0 1 N N N 40.109 75.457 19.954 -4.953 -3.500 -1.061 H5 FL5 38 FL5 H6 H6 H 0 1 N N N 38.501 76.058 19.426 -3.769 -2.309 -1.651 H6 FL5 39 FL5 H7 H7 H 0 1 N N N 38.857 73.711 22.946 -3.957 -3.556 1.755 H7 FL5 40 FL5 H8 H8 H 0 1 N N N 40.318 74.147 21.996 -4.994 -2.234 2.343 H8 FL5 41 FL5 H9 H9 H 0 1 N N N 39.431 75.413 22.912 -5.656 -3.457 1.232 H9 FL5 42 FL5 H10 H10 H 0 1 N N N 36.844 74.415 18.992 -3.109 -0.364 -1.232 H10 FL5 43 FL5 H11 H11 H 0 1 N N N 38.359 73.749 16.088 -2.907 3.881 -1.272 H11 FL5 44 FL5 H12 H12 H 0 1 N N N 37.312 75.032 16.784 -3.145 2.534 -0.133 H12 FL5 45 FL5 H13 H13 H 0 1 N N N 38.027 75.593 14.507 -3.856 1.075 -2.007 H13 FL5 46 FL5 H14 H14 H 0 1 N N N 37.296 74.070 13.896 -4.884 2.524 -1.900 H14 FL5 47 FL5 H15 H15 H 0 1 N N N 36.249 75.354 14.592 -3.617 2.421 -3.146 H15 FL5 48 FL5 H16 H16 H 0 1 N N N 32.497 71.643 17.794 1.347 -0.613 -3.249 H16 FL5 49 FL5 H17 H17 H 0 1 N N N 36.307 65.188 15.492 3.319 2.839 -0.389 H17 FL5 50 FL5 H18 H18 H 0 1 N N N 37.556 66.427 15.131 3.314 4.048 0.917 H18 FL5 51 FL5 H19 H19 H 0 1 N N N 37.606 65.527 16.685 4.853 3.356 0.351 H19 FL5 52 FL5 H20 H20 H 0 1 N N N 31.269 69.894 18.998 3.075 -2.313 -2.844 H20 FL5 53 FL5 H21 H21 H 0 1 N N N 30.460 66.775 20.506 5.562 -3.188 -2.166 H21 FL5 54 FL5 H22 H22 H 0 1 N N N 30.599 68.562 20.629 5.035 -4.618 -1.247 H22 FL5 55 FL5 H23 H23 H 0 1 N N N 30.331 67.790 19.029 3.899 -3.797 -2.346 H23 FL5 56 FL5 H24 H24 H 0 1 N N N 32.172 65.644 20.594 4.097 -3.182 1.501 H24 FL5 57 FL5 H25 H25 H 0 1 N N N 33.259 65.855 19.179 5.618 -3.738 0.763 H25 FL5 58 FL5 H26 H26 H 0 1 N N N 33.750 66.480 20.790 5.361 -2.005 1.074 H26 FL5 59 FL5 H27 H27 H 0 1 N N N 34.871 67.644 19.392 3.332 -1.109 1.251 H27 FL5 60 FL5 H28 H28 H 0 1 N N N 39.655 72.345 21.452 -3.122 -2.105 2.661 H28 FL5 61 FL5 H29 H29 H 0 1 N N N 36.616 74.563 22.190 -6.350 -1.718 -0.268 H29 FL5 62 FL5 H30 H30 H 0 1 N N N 37.313 76.218 22.184 -5.687 -0.495 0.843 H30 FL5 63 FL5 H31 H31 H 0 1 N N N 36.524 75.571 20.706 -5.166 -0.527 -0.858 H31 FL5 64 # # 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 FL5 C15 C14 SING N N 1 FL5 N5 N4 DOUB Y N 2 FL5 N5 N6 SING Y N 3 FL5 N4 C13 SING Y N 4 FL5 C C1 SING N N 5 FL5 C14 N6 SING N N 6 FL5 N6 C12 SING Y N 7 FL5 C1 N SING N N 8 FL5 N1 N SING Y N 9 FL5 N1 N2 DOUB Y N 10 FL5 C13 C12 DOUB Y N 11 FL5 C13 C16 SING N N 12 FL5 N C24 SING Y N 13 FL5 C12 C11 SING N N 14 FL5 N2 C2 SING Y N 15 FL5 C16 C17 DOUB Y N 16 FL5 C16 C23 SING Y N 17 FL5 C24 C2 DOUB Y N 18 FL5 C24 C23 SING N N 19 FL5 C17 C18 SING Y N 20 FL5 C2 C3 SING N N 21 FL5 C23 C22 DOUB Y N 22 FL5 C11 C3 DOUB Y N 23 FL5 C11 C10 SING Y N 24 FL5 C18 C19 DOUB Y N 25 FL5 C3 C4 SING Y N 26 FL5 C22 C19 SING Y N 27 FL5 C19 N7 SING N N 28 FL5 C10 C6 DOUB Y N 29 FL5 N7 C20 SING N N 30 FL5 N7 C21 SING N N 31 FL5 C4 C5 DOUB Y N 32 FL5 C7 N3 SING N N 33 FL5 C6 C5 SING Y N 34 FL5 C6 N3 SING N N 35 FL5 N3 C9 SING N N 36 FL5 N3 C8 SING N N 37 FL5 C1 H1 SING N N 38 FL5 C1 H2 SING N N 39 FL5 C4 H3 SING N N 40 FL5 C7 H4 SING N N 41 FL5 C7 H5 SING N N 42 FL5 C7 H6 SING N N 43 FL5 C8 H7 SING N N 44 FL5 C8 H8 SING N N 45 FL5 C8 H9 SING N N 46 FL5 C10 H10 SING N N 47 FL5 C14 H11 SING N N 48 FL5 C14 H12 SING N N 49 FL5 C15 H13 SING N N 50 FL5 C15 H14 SING N N 51 FL5 C15 H15 SING N N 52 FL5 C17 H16 SING N N 53 FL5 C H17 SING N N 54 FL5 C H18 SING N N 55 FL5 C H19 SING N N 56 FL5 C18 H20 SING N N 57 FL5 C20 H21 SING N N 58 FL5 C20 H22 SING N N 59 FL5 C20 H23 SING N N 60 FL5 C21 H24 SING N N 61 FL5 C21 H25 SING N N 62 FL5 C21 H26 SING N N 63 FL5 C22 H27 SING N N 64 FL5 C5 H28 SING N N 65 FL5 C9 H29 SING N N 66 FL5 C9 H30 SING N N 67 FL5 C9 H31 SING N N 68 # # 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 FL5 InChI InChI 1.03 "InChI=1S/C25H31N8/c1-8-31-24-20-14-16(30(3)4)10-12-18(20)22-25(32(9-2)29-26-22)21-15-17(33(5,6)7)11-13-19(21)23(24)27-28-31/h10-15H,8-9H2,1-7H3/q+1/b22-18+,23-19+,24-20+,25-21+" FL5 InChIKey InChI 1.03 QOPAGBBAMAJINO-MOBSCGTJSA-N FL5 SMILES_CANONICAL CACTVS 3.385 "CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C" FL5 SMILES CACTVS 3.385 "CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C" FL5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C" FL5 SMILES "OpenEye OEToolkits" 2.0.6 "CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FL5 "Create component" 2018-07-19 RCSB FL5 "Initial release" 2019-07-31 RCSB ##