data_FJN # _chem_comp.id FJN _chem_comp.name "[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-methyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H45 N10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-07-12 _chem_comp.pdbx_modified_date 2019-05-10 _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 673.830 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJN _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 6H13 _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 FJN CAA C1 C 0 1 N N N -44.896 109.429 55.575 -8.477 -1.374 2.045 CAA FJN 1 FJN CAB C2 C 0 1 N N N -46.423 109.639 55.722 -9.228 -1.093 3.351 CAB FJN 2 FJN CAC C3 C 0 1 N N N -46.972 109.962 54.359 -10.551 -1.859 3.370 CAC FJN 3 FJN CAD C4 C 0 1 N N N -46.317 111.300 53.933 -11.416 -1.443 2.176 CAD FJN 4 FJN CAE C5 C 0 1 N N R -44.897 111.367 54.099 -10.652 -1.739 0.888 CAE FJN 5 FJN CAF C6 C 0 1 N N S -44.203 110.476 54.924 -9.354 -0.940 0.873 CAF FJN 6 FJN CAG C7 C 0 1 N N N -42.792 110.602 55.041 -8.645 -1.127 -0.441 CAG FJN 7 FJN CAH C8 C 0 1 N N N -42.083 111.653 54.369 -9.418 -1.258 -1.588 CAH FJN 8 FJN CAI C9 C 0 1 N N N -42.844 112.524 53.582 -10.887 -1.286 -1.471 CAI FJN 9 FJN CAJ C10 C 0 1 N N N -42.207 113.571 52.888 -11.655 -1.195 -2.654 CAJ FJN 10 FJN CAK C11 C 0 1 N N N -40.832 113.815 52.938 -11.028 -1.223 -3.858 CAK FJN 11 FJN CAL C12 C 0 1 N N N -40.070 112.958 53.726 -9.640 -1.328 -3.966 CAL FJN 12 FJN CAM C13 C 0 1 N N N -40.697 111.914 54.425 -8.837 -1.355 -2.869 CAM FJN 13 FJN CAO C14 C 0 1 N N N -40.755 109.200 55.930 -6.511 -0.010 -0.070 CAO FJN 14 FJN CAQ C15 C 0 1 N N N -40.588 107.652 55.796 -5.030 -0.264 -0.359 CAQ FJN 15 FJN CAR C16 C 0 1 Y N N -40.118 106.460 52.323 -2.769 2.142 1.050 CAR FJN 16 FJN CAS C17 C 0 1 Y N N -39.632 106.824 53.528 -3.196 0.863 0.932 CAS FJN 17 FJN CAW C18 C 0 1 N N N -39.279 106.003 51.166 -1.622 2.635 1.893 CAW FJN 18 FJN CAX C19 C 0 1 N N N -37.857 104.407 51.973 0.735 3.083 1.917 CAX FJN 19 FJN CAY C20 C 0 1 Y N N -37.118 103.177 52.091 1.999 3.049 1.098 CAY FJN 20 FJN CAZ C21 C 0 1 Y N N -36.229 102.925 53.171 2.440 4.180 0.426 CAZ FJN 21 FJN CBA C22 C 0 1 Y N N -35.507 101.706 53.237 3.603 4.115 -0.316 CBA FJN 22 FJN CBB C23 C 0 1 Y N N -36.549 100.964 51.176 3.911 1.897 0.239 CBB FJN 23 FJN CBC C24 C 0 1 Y N N -37.222 102.184 51.108 2.750 1.890 1.004 CBC FJN 24 FJN CBE C25 C 0 1 N N N -35.886 99.163 49.880 5.851 0.761 -0.524 CBE FJN 25 FJN CBI C26 C 0 1 Y N N -33.952 98.174 51.252 7.894 -0.284 -1.152 CBI FJN 26 FJN CBJ C27 C 0 1 Y N N -33.556 97.106 50.476 8.893 -1.153 -0.753 CBJ FJN 27 FJN CBK C28 C 0 1 Y N N -32.452 96.416 50.817 10.152 -1.100 -1.358 CBK FJN 28 FJN CBL C29 C 0 1 Y N N -31.710 96.814 51.867 10.385 -0.177 -2.378 CBL FJN 29 FJN CBM C30 C 0 1 Y N N -32.045 97.896 52.703 9.380 0.682 -2.774 CBM FJN 30 FJN CBN C31 C 0 1 Y N N -33.204 98.610 52.387 8.140 0.635 -2.166 CBN FJN 31 FJN CBO C32 C 0 1 N N N -32.301 95.416 49.900 11.018 -2.111 -0.716 CBO FJN 32 FJN CBP C33 C 0 1 N N S -34.136 96.459 49.322 8.958 -2.258 0.265 CBP FJN 33 FJN CBQ C34 C 0 1 N N N -35.417 95.767 49.714 8.608 -1.741 1.663 CBQ FJN 34 FJN CBR C35 C 0 1 N N N -35.928 94.813 48.528 8.967 -2.819 2.691 CBR FJN 35 FJN CBS C36 C 0 1 N N N -34.929 93.774 47.886 10.473 -3.084 2.681 CBS FJN 36 FJN CBT C37 C 0 1 N N N -33.523 94.475 47.724 10.894 -3.622 1.306 CBT FJN 37 FJN CBX C38 C 0 1 N N N -39.360 104.108 49.732 -0.592 3.738 0.029 CBX FJN 38 FJN NAN N1 N 0 1 N N N -44.192 112.352 53.469 -11.457 -1.466 -0.294 NAN FJN 39 FJN NAP N2 N 0 1 N N N -42.194 109.666 55.857 -7.299 -1.166 -0.504 NAP FJN 40 FJN NAT N3 N 0 1 Y N N -40.670 107.158 54.336 -4.243 0.893 0.075 NAT FJN 41 FJN NAU N4 N 0 1 Y N N -41.816 106.963 53.554 -4.428 2.112 -0.294 NAU FJN 42 FJN NAV N5 N 0 1 Y N N -41.442 106.523 52.273 -3.561 2.881 0.265 NAV FJN 43 FJN NBD N6 N 0 1 Y N N -35.672 100.719 52.207 4.296 2.995 -0.392 NBD FJN 44 FJN NBF N7 N 0 1 N N N -36.759 100.174 50.093 4.673 0.735 0.131 NBF FJN 45 FJN NBH N8 N 0 1 N N N -35.053 98.952 50.982 6.636 -0.335 -0.541 NBH FJN 46 FJN NBV N9 N 0 1 N N N -33.241 95.389 48.944 10.365 -2.701 0.292 NBV FJN 47 FJN NBW N10 N 1 1 N N N -39.163 104.523 51.186 -0.408 2.718 1.070 NBW FJN 48 FJN OBG O1 O 0 1 N N N -35.985 98.535 48.806 6.206 1.772 -1.098 OBG FJN 49 FJN OBU O2 O 0 1 N N N -31.319 94.666 49.828 12.157 -2.368 -1.053 OBU FJN 50 FJN H1 H1 H 0 1 N N N -44.734 108.505 55.001 -7.544 -0.812 2.031 H1 FJN 51 FJN H2 H2 H 0 1 N N N -44.470 109.314 56.583 -8.263 -2.440 1.968 H2 FJN 52 FJN H3 H3 H 0 1 N N N -46.622 110.471 56.413 -8.615 -1.409 4.195 H3 FJN 53 FJN H4 H4 H 0 1 N N N -46.892 108.722 56.107 -9.429 -0.025 3.430 H4 FJN 54 FJN H5 H5 H 0 1 N N N -48.066 110.071 54.405 -10.350 -2.929 3.316 H5 FJN 55 FJN H6 H6 H 0 1 N N N -46.712 109.166 53.645 -11.083 -1.638 4.295 H6 FJN 56 FJN H7 H7 H 0 1 N N N -46.767 112.105 54.533 -12.348 -2.007 2.186 H7 FJN 57 FJN H8 H8 H 0 1 N N N -46.543 111.465 52.869 -11.631 -0.376 2.235 H8 FJN 58 FJN H9 H9 H 0 1 N N N -42.817 114.224 52.281 -12.730 -1.103 -2.600 H9 FJN 59 FJN H10 H10 H 0 1 N N N -40.382 114.630 52.391 -11.621 -1.163 -4.759 H10 FJN 60 FJN H11 H11 H 0 1 N N N -39.001 113.095 53.800 -9.192 -1.388 -4.947 H11 FJN 61 FJN H12 H12 H 0 1 N N N -40.083 111.274 55.041 -7.767 -1.452 -2.978 H12 FJN 62 FJN H13 H13 H 0 1 N N N -40.338 109.512 56.899 -6.652 0.145 0.999 H13 FJN 63 FJN H14 H14 H 0 1 N N N -40.192 109.682 55.117 -6.840 0.877 -0.612 H14 FJN 64 FJN H15 H15 H 0 1 N N N -41.384 107.163 56.376 -4.702 -1.151 0.183 H15 FJN 65 FJN H16 H16 H 0 1 N N N -39.608 107.369 56.207 -4.890 -0.419 -1.428 H16 FJN 66 FJN H17 H17 H 0 1 N N N -38.588 106.846 53.804 -2.783 -0.007 1.422 H17 FJN 67 FJN H18 H18 H 0 1 N N N -38.277 106.449 51.242 -1.860 3.622 2.290 H18 FJN 68 FJN H19 H19 H 0 1 N N N -39.751 106.320 50.224 -1.454 1.943 2.719 H19 FJN 69 FJN H20 H20 H 0 1 N N N -37.166 105.133 51.521 0.817 2.375 2.742 H20 FJN 70 FJN H21 H21 H 0 1 N N N -38.094 104.717 53.001 0.586 4.088 2.315 H21 FJN 71 FJN H22 H22 H 0 1 N N N -36.103 103.666 53.946 1.880 5.102 0.482 H22 FJN 72 FJN H23 H23 H 0 1 N N N -34.834 101.520 54.061 3.950 4.993 -0.841 H23 FJN 73 FJN H24 H24 H 0 1 N N N -37.856 102.373 50.254 2.438 0.993 1.517 H24 FJN 74 FJN H25 H25 H 0 1 N N N -30.802 96.270 52.081 11.352 -0.134 -2.857 H25 FJN 75 FJN H26 H26 H 0 1 N N N -31.433 98.163 53.552 9.564 1.396 -3.564 H26 FJN 76 FJN H27 H27 H 0 1 N N N -33.521 99.457 52.977 7.360 1.314 -2.479 H27 FJN 77 FJN H28 H28 H 0 1 N N N -34.306 97.165 48.496 8.293 -3.075 -0.016 H28 FJN 78 FJN H29 H29 H 0 1 N N N -36.187 96.524 49.927 9.177 -0.835 1.871 H29 FJN 79 FJN H30 H30 H 0 1 N N N -35.240 95.161 50.615 7.542 -1.523 1.717 H30 FJN 80 FJN H31 H31 H 0 1 N N N -36.274 95.469 47.716 8.666 -2.485 3.684 H31 FJN 81 FJN H32 H32 H 0 1 N N N -36.779 94.238 48.923 8.440 -3.741 2.445 H32 FJN 82 FJN H33 H33 H 0 1 N N N -35.303 93.458 46.901 11.006 -2.156 2.887 H33 FJN 83 FJN H34 H34 H 0 1 N N N -34.834 92.896 48.541 10.717 -3.820 3.447 H34 FJN 84 FJN H35 H35 H 0 1 N N N -32.739 93.707 47.656 11.982 -3.659 1.240 H35 FJN 85 FJN H36 H36 H 0 1 N N N -33.522 95.082 46.807 10.479 -4.618 1.154 H36 FJN 86 FJN H37 H37 H 0 1 N N N -39.289 103.013 49.650 -0.780 4.705 0.497 H37 FJN 87 FJN H38 H38 H 0 1 N N N -40.351 104.438 49.388 0.309 3.800 -0.582 H38 FJN 88 FJN H39 H39 H 0 1 N N N -38.582 104.573 49.109 -1.440 3.467 -0.600 H39 FJN 89 FJN H40 H40 H 0 1 N N N -42.390 109.992 56.782 -6.852 -1.961 -0.836 H40 FJN 90 FJN H41 H41 H 0 1 N N N -37.530 100.333 49.476 4.356 -0.092 0.526 H41 FJN 91 FJN H42 H42 H 0 1 N N N -35.325 99.504 51.770 6.329 -1.158 -0.130 H42 FJN 92 FJN H43 H43 H 0 1 N N N -39.905 104.139 51.735 -0.233 1.824 0.637 H43 FJN 93 FJN H44 H44 H 0 1 N N N -44.754 110.698 53.238 -10.399 -2.799 0.878 H44 FJN 94 FJN H45 H45 H 0 1 N N N -44.351 111.136 55.791 -9.590 0.117 0.998 H45 FJN 95 # # 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 FJN CBT CBS SING N N 1 FJN CBT NBV SING N N 2 FJN CBS CBR SING N N 3 FJN CBR CBQ SING N N 4 FJN OBG CBE DOUB N N 5 FJN NBV CBP SING N N 6 FJN NBV CBO SING N N 7 FJN CBP CBQ SING N N 8 FJN CBP CBJ SING N N 9 FJN CBX NBW SING N N 10 FJN OBU CBO DOUB N N 11 FJN CBE NBF SING N N 12 FJN CBE NBH SING N N 13 FJN CBO CBK SING N N 14 FJN NBF CBB SING N N 15 FJN CBJ CBK DOUB Y N 16 FJN CBJ CBI SING Y N 17 FJN CBK CBL SING Y N 18 FJN NBH CBI SING N N 19 FJN CBC CBB DOUB Y N 20 FJN CBC CAY SING Y N 21 FJN CAW NBW SING N N 22 FJN CAW CAR SING N N 23 FJN CBB NBD SING Y N 24 FJN NBW CAX SING N N 25 FJN CBI CBN DOUB Y N 26 FJN CBL CBM DOUB Y N 27 FJN CAX CAY SING N N 28 FJN CAY CAZ DOUB Y N 29 FJN NBD CBA DOUB Y N 30 FJN NAV CAR SING Y N 31 FJN NAV NAU DOUB Y N 32 FJN CAR CAS DOUB Y N 33 FJN CBN CBM SING Y N 34 FJN CAJ CAK DOUB N N 35 FJN CAJ CAI SING N N 36 FJN CAK CAL SING N N 37 FJN CAZ CBA SING Y N 38 FJN NAN CAI DOUB N N 39 FJN NAN CAE SING N N 40 FJN CAS NAT SING Y N 41 FJN NAU NAT SING Y N 42 FJN CAI CAH SING N N 43 FJN CAL CAM DOUB N N 44 FJN CAD CAE SING N N 45 FJN CAD CAC SING N N 46 FJN CAE CAF SING N N 47 FJN NAT CAQ SING N N 48 FJN CAC CAB SING N N 49 FJN CAH CAM SING N N 50 FJN CAH CAG DOUB N N 51 FJN CAF CAG SING N N 52 FJN CAF CAA SING N N 53 FJN CAG NAP SING N N 54 FJN CAA CAB SING N N 55 FJN CAQ CAO SING N N 56 FJN NAP CAO SING N N 57 FJN CAA H1 SING N N 58 FJN CAA H2 SING N N 59 FJN CAB H3 SING N N 60 FJN CAB H4 SING N N 61 FJN CAC H5 SING N N 62 FJN CAC H6 SING N N 63 FJN CAD H7 SING N N 64 FJN CAD H8 SING N N 65 FJN CAJ H9 SING N N 66 FJN CAK H10 SING N N 67 FJN CAL H11 SING N N 68 FJN CAM H12 SING N N 69 FJN CAO H13 SING N N 70 FJN CAO H14 SING N N 71 FJN CAQ H15 SING N N 72 FJN CAQ H16 SING N N 73 FJN CAS H17 SING N N 74 FJN CAW H18 SING N N 75 FJN CAW H19 SING N N 76 FJN CAX H20 SING N N 77 FJN CAX H21 SING N N 78 FJN CAZ H22 SING N N 79 FJN CBA H23 SING N N 80 FJN CBC H24 SING N N 81 FJN CBL H25 SING N N 82 FJN CBM H26 SING N N 83 FJN CBN H27 SING N N 84 FJN CBP H28 SING N N 85 FJN CBQ H29 SING N N 86 FJN CBQ H30 SING N N 87 FJN CBR H31 SING N N 88 FJN CBR H32 SING N N 89 FJN CBS H33 SING N N 90 FJN CBS H34 SING N N 91 FJN CBT H35 SING N N 92 FJN CBT H36 SING N N 93 FJN CBX H37 SING N N 94 FJN CBX H38 SING N N 95 FJN CBX H39 SING N N 96 FJN NAP H40 SING N N 97 FJN NBF H41 SING N N 98 FJN NBH H42 SING N N 99 FJN NBW H43 SING N N 100 FJN CAE H44 SING N N 101 FJN CAF H45 SING N N 102 # # 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 FJN InChI InChI 1.03 "InChI=1S/C38H44N10O2/c1-46(23-26-24-47(45-44-26)20-18-40-36-27-9-2-4-12-30(27)41-31-13-5-3-10-28(31)36)22-25-16-17-39-34(21-25)43-38(50)42-32-14-8-11-29-35(32)33-15-6-7-19-48(33)37(29)49/h2,4,8-9,11-12,14,16-17,21,24,28,31,33,40H,3,5-7,10,13,15,18-20,22-23H2,1H3,(H2,39,42,43,50)/p+1/t28?,31?,33-/m0/s1" FJN InChIKey InChI 1.03 FYSUEOXLAVKQLL-YVNFUZJASA-O FJN SMILES_CANONICAL CACTVS 3.385 "C[NH+](Cc1ccnc(NC(=O)Nc2cccc3C(=O)N4CCCC[C@H]4c23)c1)Cc5cn(CCNC6=C7C=CC=CC7=N[C@@H]8CCCC[C@H]68)nn5" FJN SMILES CACTVS 3.385 "C[NH+](Cc1ccnc(NC(=O)Nc2cccc3C(=O)N4CCCC[CH]4c23)c1)Cc5cn(CCNC6=C7C=CC=CC7=N[CH]8CCCC[CH]68)nn5" FJN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[NH+](Cc1ccnc(c1)NC(=O)Nc2cccc3c2[C@@H]4CCCCN4C3=O)Cc5cn(nn5)CCNC6=C7C=CC=CC7=NC8C6CCCC8" FJN SMILES "OpenEye OEToolkits" 2.0.6 "C[NH+](Cc1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCCN4C3=O)Cc5cn(nn5)CCNC6=C7C=CC=CC7=NC8C6CCCC8" # _pdbx_chem_comp_identifier.comp_id FJN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-methyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJN "Create component" 2018-07-12 RCSB FJN "Initial release" 2019-05-15 RCSB ##