data_N8T # _chem_comp.id N8T _chem_comp.name "N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4-TETRAHYDROACRIDIN-9-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H41 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYDROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-08 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 523.774 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N8T _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 2CEK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 N8T CBD CBD C 0 1 N N N 7.045 69.932 66.901 9.572 2.413 0.539 CBD N8T 1 N8T CBE CBE C 0 1 N N N 6.752 69.871 68.402 9.056 3.556 -0.333 CBE N8T 2 N8T CAQ CAQ C 0 1 N N N 5.322 70.334 68.687 7.530 3.617 -0.199 CAQ N8T 3 N8T CAP CAP C 0 1 N N N 4.333 69.345 68.074 6.938 2.395 -0.899 CAP N8T 4 N8T CAO CAO C 0 1 Y N N 4.625 69.099 66.584 7.610 1.134 -0.422 CAO N8T 5 N8T CBC CBC C 0 1 Y N N 5.895 69.361 66.072 8.826 1.137 0.237 CBC N8T 6 N8T NBB NBB N 0 1 Y N N 6.148 69.183 64.762 9.387 0.007 0.633 NBB N8T 7 N8T CBA CBA C 0 1 Y N N 5.208 68.771 63.911 8.824 -1.185 0.430 CBA N8T 8 N8T CAZ CAZ C 0 1 Y N N 5.535 68.556 62.567 9.444 -2.369 0.865 CAZ N8T 9 N8T CAY CAY C 0 1 Y N N 4.567 68.093 61.692 8.841 -3.569 0.642 CAY N8T 10 N8T CAK CAK C 0 1 Y N N 3.274 67.839 62.146 7.614 -3.646 -0.012 CAK N8T 11 N8T CAL CAL C 0 1 Y N N 2.952 68.049 63.480 6.984 -2.520 -0.448 CAL N8T 12 N8T CAM CAM C 0 1 Y N N 3.925 68.511 64.361 7.574 -1.267 -0.230 CAM N8T 13 N8T CAN CAN C 0 1 Y N N 3.644 68.660 65.722 6.962 -0.073 -0.669 CAN N8T 14 N8T NAA NAA N 0 1 N N N 2.568 67.992 66.163 5.742 -0.101 -1.327 NAA N8T 15 N8T CAB CAB C 0 1 N N N 2.372 67.627 67.571 4.705 -0.174 -0.289 CAB N8T 16 N8T CAC CAC C 0 1 N N N 2.987 66.236 67.762 3.323 -0.078 -0.940 CAC N8T 17 N8T CAD CAD C 0 1 N N N 2.756 65.579 69.126 2.243 -0.154 0.141 CAD N8T 18 N8T CAE CAE C 0 1 N N N 3.434 64.203 69.135 0.862 -0.057 -0.510 CAE N8T 19 N8T CAF CAF C 0 1 N N N 3.231 63.361 70.396 -0.218 -0.133 0.571 CAF N8T 20 N8T CAG CAG C 0 1 N N N 1.933 62.545 70.386 -1.599 -0.037 -0.080 CAG N8T 21 N8T CAH CAH C 0 1 N N N 0.776 63.317 71.018 -2.679 -0.113 1.001 CAH N8T 22 N8T CAI CAI C 0 1 N N N -0.523 62.504 71.027 -4.060 -0.016 0.350 CAI N8T 23 N8T SAJ SAJ S 0 1 N N N -0.424 60.947 71.980 -5.338 -0.106 1.629 SAJ N8T 24 N8T CAU CAU C 0 1 Y N N -2.106 60.465 71.958 -6.782 0.025 0.628 CAU N8T 25 N8T CAV CAV C 0 1 Y N N -2.727 60.074 73.144 -7.396 -1.113 0.110 CAV N8T 26 N8T CAW CAW C 0 1 N N N -1.904 59.917 74.424 -6.776 -2.446 0.433 CAW N8T 27 N8T CAX CAX C 0 1 N N N -2.796 59.776 75.659 -7.768 -3.578 0.171 CAX N8T 28 N8T CBL CBL C 0 1 N N N -3.927 58.780 75.399 -8.332 -3.405 -1.245 CBL N8T 29 N8T CBK CBK C 0 1 N N N -4.872 59.347 74.337 -9.241 -2.179 -1.256 CBK N8T 30 N8T CBJ CBJ C 0 1 Y N N -4.074 59.737 73.095 -8.529 -0.983 -0.672 CBJ N8T 31 N8T NBI NBI N 0 1 Y N N -4.751 59.766 71.932 -9.039 0.208 -0.940 NBI N8T 32 N8T CBH CBH C 0 1 Y N N -4.169 60.121 70.780 -8.504 1.339 -0.478 CBH N8T 33 N8T CAT CAT C 0 1 Y N N -2.825 60.483 70.772 -7.348 1.287 0.337 CAT N8T 34 N8T CAS CAS C 0 1 Y N N -2.203 60.819 69.574 -6.782 2.475 0.818 CAS N8T 35 N8T CAR CAR C 0 1 Y N N -2.926 60.792 68.390 -7.358 3.670 0.506 CAR N8T 36 N8T CBF CBF C 0 1 Y N N -4.270 60.430 68.399 -8.499 3.725 -0.291 CBF N8T 37 N8T CBG CBG C 0 1 Y N N -4.894 60.094 69.598 -9.070 2.590 -0.779 CBG N8T 38 N8T HBD1 1HBD H 0 0 N N N 7.943 69.328 66.703 10.634 2.264 0.343 HBD1 N8T 39 N8T HBD2 2HBD H 0 0 N N N 7.198 70.983 66.614 9.433 2.671 1.588 HBD2 N8T 40 N8T HBE1 1HBE H 0 0 N N N 7.453 70.534 68.930 9.326 3.374 -1.373 HBE1 N8T 41 N8T HBE2 2HBE H 0 0 N N N 6.872 68.835 68.751 9.491 4.498 0.003 HBE2 N8T 42 N8T HAQ1 1HAQ H 0 0 N N N 5.165 71.329 68.246 7.156 4.526 -0.669 HAQ1 N8T 43 N8T HAQ2 2HAQ H 0 0 N N N 5.163 70.384 69.774 7.252 3.606 0.855 HAQ2 N8T 44 N8T HAP1 1HAP H 0 0 N N N 3.322 69.770 68.161 7.081 2.493 -1.975 HAP1 N8T 45 N8T HAP2 2HAP H 0 0 N N N 4.410 68.389 68.612 5.871 2.338 -0.683 HAP2 N8T 46 N8T HAZ HAZ H 0 1 N N N 6.537 68.750 62.214 10.396 -2.327 1.373 HAZ N8T 47 N8T HAY HAY H 0 1 N N N 4.815 67.928 60.654 9.322 -4.476 0.978 HAY N8T 48 N8T HAK HAK H 0 1 N N N 2.522 67.479 61.460 7.157 -4.611 -0.177 HAK N8T 49 N8T HAL HAL H 0 1 N N N 1.950 67.855 63.833 6.033 -2.591 -0.954 HAL N8T 50 N8T HAA HAA H 0 1 N N N 1.787 68.573 65.932 5.706 -0.973 -1.834 HAA N8T 51 N8T HAB1 1HAB H 0 0 N N N 1.303 67.621 67.829 4.834 0.650 0.413 HAB1 N8T 52 N8T HAB2 2HAB H 0 0 N N N 2.868 68.357 68.227 4.790 -1.121 0.244 HAB2 N8T 53 N8T HAC1 1HAC H 0 0 N N N 4.075 66.375 67.677 3.194 -0.902 -1.641 HAC1 N8T 54 N8T HAC2 2HAC H 0 0 N N N 2.545 65.575 67.001 3.238 0.869 -1.473 HAC2 N8T 55 N8T HAD1 1HAD H 0 0 N N N 1.677 65.464 69.306 2.373 0.671 0.843 HAD1 N8T 56 N8T HAD2 2HAD H 0 0 N N N 3.186 66.209 69.918 2.329 -1.101 0.674 HAD2 N8T 57 N8T HAE1 1HAE H 0 0 N N N 4.514 64.401 69.078 0.733 -0.881 -1.211 HAE1 N8T 58 N8T HAE2 2HAE H 0 0 N N N 3.025 63.631 68.290 0.777 0.890 -1.043 HAE2 N8T 59 N8T HAF1 1HAF H 0 0 N N N 3.171 64.057 71.246 -0.132 -1.080 1.104 HAF1 N8T 60 N8T HAF2 2HAF H 0 0 N N N 4.075 62.660 70.479 -0.088 0.691 1.273 HAF2 N8T 61 N8T HAG1 1HAG H 0 0 N N N 2.097 61.629 70.973 -1.684 0.910 -0.613 HAG1 N8T 62 N8T HAG2 2HAG H 0 0 N N N 1.672 62.308 69.344 -1.728 -0.861 -0.781 HAG2 N8T 63 N8T HAH1 1HAH H 0 0 N N N 0.605 64.224 70.420 -2.594 -1.060 1.534 HAH1 N8T 64 N8T HAH2 2HAH H 0 0 N N N 1.044 63.562 72.056 -2.549 0.712 1.703 HAH2 N8T 65 N8T HAI1 1HAI H 0 0 N N N -0.734 62.227 69.984 -4.145 0.931 -0.183 HAI1 N8T 66 N8T HAI2 2HAI H 0 0 N N N -1.310 63.127 71.477 -4.189 -0.840 -0.351 HAI2 N8T 67 N8T HAW1 1HAW H 0 0 N N N -1.286 60.819 74.548 -5.892 -2.592 -0.187 HAW1 N8T 68 N8T HAW2 2HAW H 0 0 N N N -1.281 59.015 74.334 -6.484 -2.461 1.483 HAW2 N8T 69 N8T HAX1 1HAX H 0 0 N N N -3.235 60.757 75.892 -7.259 -4.538 0.248 HAX1 N8T 70 N8T HAX2 2HAX H 0 0 N N N -2.188 59.417 76.502 -8.579 -3.531 0.897 HAX2 N8T 71 N8T HBL1 1HBL H 0 0 N N N -4.485 58.607 76.331 -7.513 -3.261 -1.951 HBL1 N8T 72 N8T HBL2 2HBL H 0 0 N N N -3.504 57.829 75.043 -8.905 -4.290 -1.522 HBL2 N8T 73 N8T HBK1 1HBK H 0 0 N N N -5.380 60.236 74.738 -9.534 -1.957 -2.282 HBK1 N8T 74 N8T HBK2 2HBK H 0 0 N N N -5.618 58.585 74.068 -10.134 -2.389 -0.666 HBK2 N8T 75 N8T HAS HAS H 0 1 N N N -1.160 61.100 69.565 -5.898 2.444 1.437 HAS N8T 76 N8T HAR HAR H 0 1 N N N -2.445 61.053 67.459 -6.925 4.585 0.881 HAR N8T 77 N8T HBF HBF H 0 1 N N N -4.829 60.410 67.475 -8.938 4.684 -0.525 HBF N8T 78 N8T HBG HBG H 0 1 N N N -5.937 59.814 69.607 -9.954 2.650 -1.397 HBG N8T 79 # # 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 N8T CBD CBE SING N N 1 N8T CBD CBC SING N N 2 N8T CBD HBD1 SING N N 3 N8T CBD HBD2 SING N N 4 N8T CBE CAQ SING N N 5 N8T CBE HBE1 SING N N 6 N8T CBE HBE2 SING N N 7 N8T CAQ CAP SING N N 8 N8T CAQ HAQ1 SING N N 9 N8T CAQ HAQ2 SING N N 10 N8T CAP CAO SING N N 11 N8T CAP HAP1 SING N N 12 N8T CAP HAP2 SING N N 13 N8T CAO CBC DOUB Y N 14 N8T CAO CAN SING Y N 15 N8T CBC NBB SING Y N 16 N8T NBB CBA DOUB Y N 17 N8T CBA CAZ SING Y N 18 N8T CBA CAM SING Y N 19 N8T CAZ CAY DOUB Y N 20 N8T CAZ HAZ SING N N 21 N8T CAY CAK SING Y N 22 N8T CAY HAY SING N N 23 N8T CAK CAL DOUB Y N 24 N8T CAK HAK SING N N 25 N8T CAL CAM SING Y N 26 N8T CAL HAL SING N N 27 N8T CAM CAN DOUB Y N 28 N8T CAN NAA SING N N 29 N8T NAA CAB SING N N 30 N8T NAA HAA SING N N 31 N8T CAB CAC SING N N 32 N8T CAB HAB1 SING N N 33 N8T CAB HAB2 SING N N 34 N8T CAC CAD SING N N 35 N8T CAC HAC1 SING N N 36 N8T CAC HAC2 SING N N 37 N8T CAD CAE SING N N 38 N8T CAD HAD1 SING N N 39 N8T CAD HAD2 SING N N 40 N8T CAE CAF SING N N 41 N8T CAE HAE1 SING N N 42 N8T CAE HAE2 SING N N 43 N8T CAF CAG SING N N 44 N8T CAF HAF1 SING N N 45 N8T CAF HAF2 SING N N 46 N8T CAG CAH SING N N 47 N8T CAG HAG1 SING N N 48 N8T CAG HAG2 SING N N 49 N8T CAH CAI SING N N 50 N8T CAH HAH1 SING N N 51 N8T CAH HAH2 SING N N 52 N8T CAI SAJ SING N N 53 N8T CAI HAI1 SING N N 54 N8T CAI HAI2 SING N N 55 N8T SAJ CAU SING N N 56 N8T CAU CAV DOUB Y N 57 N8T CAU CAT SING Y N 58 N8T CAV CAW SING N N 59 N8T CAV CBJ SING Y N 60 N8T CAW CAX SING N N 61 N8T CAW HAW1 SING N N 62 N8T CAW HAW2 SING N N 63 N8T CAX CBL SING N N 64 N8T CAX HAX1 SING N N 65 N8T CAX HAX2 SING N N 66 N8T CBL CBK SING N N 67 N8T CBL HBL1 SING N N 68 N8T CBL HBL2 SING N N 69 N8T CBK CBJ SING N N 70 N8T CBK HBK1 SING N N 71 N8T CBK HBK2 SING N N 72 N8T CBJ NBI DOUB Y N 73 N8T NBI CBH SING Y N 74 N8T CBH CAT DOUB Y N 75 N8T CBH CBG SING Y N 76 N8T CAT CAS SING Y N 77 N8T CAS CAR DOUB Y N 78 N8T CAS HAS SING N N 79 N8T CAR CBF SING Y N 80 N8T CAR HAR SING N N 81 N8T CBF CBG DOUB Y N 82 N8T CBF HBF SING N N 83 N8T CBG HBG SING N N 84 # # 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 N8T SMILES ACDLabs 10.04 "n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCCSc4c6c(nc5c4CCCC5)cccc6" N8T SMILES_CANONICAL CACTVS 3.341 "C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46" N8T SMILES CACTVS 3.341 "C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46" N8T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc6c4CCCC6" N8T SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc6c4CCCC6" N8T InChI InChI 1.03 "InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)" N8T InChIKey InChI 1.03 COEYCPFFRLYNSC-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 N8T "SYSTEMATIC NAME" ACDLabs 10.04 "N-[8-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)octyl]-1,2,3,4-tetrahydroacridin-9-amine" N8T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[8-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)octyl]-1,2,3,4-tetrahydroacridin-9-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N8T "Create component" 2006-02-08 EBI N8T "Modify descriptor" 2011-06-04 RCSB N8T "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N8T _pdbx_chem_comp_synonyms.name "N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYDROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##