data_A8N # _chem_comp.id A8N _chem_comp.name "N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H33 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2003-12-04 _chem_comp.pdbx_modified_date 2021-03-13 _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 327.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A8N _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 Y _chem_comp.pdbx_model_coordinates_db_code 1UT6 _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 A8N C1 C1 C 0 1 Y N N 6.620 70.239 68.045 4.398 -3.515 -0.109 C1 A8N 1 A8N C2 C2 C 0 1 Y N N 5.356 69.925 68.626 2.869 -3.592 -0.186 C2 A8N 2 A8N C3 C3 C 0 1 Y N N 4.335 69.344 67.860 2.288 -2.444 0.637 C3 A8N 3 A8N C4 C4 C 0 1 Y N N 4.506 69.039 66.452 2.920 -1.136 0.241 C4 A8N 4 A8N C5 C5 C 0 1 Y N N 5.785 69.371 65.882 4.108 -1.061 -0.463 C5 A8N 5 A8N C6 C6 C 0 1 Y N N 6.833 69.970 66.697 4.860 -2.294 -0.901 C6 A8N 6 A8N C7 C7 C 0 1 Y N N 3.486 68.414 65.598 2.264 0.034 0.614 C7 A8N 7 A8N C8 C8 C 0 1 Y N N 3.750 68.222 64.205 2.840 1.272 0.253 C8 A8N 8 A8N C9 C9 C 0 1 Y N N 5.083 68.570 63.702 4.062 1.268 -0.461 C9 A8N 9 A8N N10 N10 N 1 1 Y N N 6.055 69.112 64.509 4.635 0.108 -0.786 N10 A8N 10 A8N N11 N11 N 0 1 N N N 2.249 68.011 66.163 1.072 -0.015 1.320 N11 A8N 11 A8N C13 C13 C 0 1 N N N 2.721 67.725 63.179 2.240 2.491 0.597 C13 A8N 12 A8N C14 C14 C 0 1 N N N 3.097 67.952 61.681 2.834 3.661 0.233 C14 A8N 13 A8N C15 C15 C 0 1 N N N 4.551 67.458 61.423 4.034 3.662 -0.474 C15 A8N 14 A8N C16 C16 C 0 1 N N N 5.531 68.369 62.241 4.646 2.496 -0.820 C16 A8N 15 A8N C17 C17 C 0 1 N N N 1.983 66.659 66.723 -0.008 0.125 0.333 C17 A8N 16 A8N C18 C18 C 0 1 N N N 0.853 66.677 67.780 -1.359 -0.051 1.029 C18 A8N 17 A8N C19 C19 C 0 1 N N N 1.214 65.905 69.073 -2.484 0.094 0.001 C19 A8N 18 A8N C20 C20 C 0 1 N N N 0.080 64.950 69.539 -3.836 -0.082 0.697 C20 A8N 19 A8N C21 C21 C 0 1 N N N 0.585 63.549 69.935 -4.960 0.063 -0.331 C21 A8N 20 A8N C22 C22 C 0 1 N N N 0.070 63.125 71.332 -6.312 -0.113 0.365 C22 A8N 21 A8N C23 C23 C 0 1 N N N -0.660 61.765 71.294 -7.436 0.033 -0.663 C23 A8N 22 A8N C24 C24 C 0 1 N N N -0.144 60.782 72.352 -8.788 -0.143 0.033 C24 A8N 23 A8N N25 N25 N 1 1 N N N -1.356 60.344 73.146 -9.868 -0.003 -0.954 N25 A8N 24 A8N H1 H1 H 0 1 N N N 7.419 70.690 68.657 4.833 -4.417 -0.539 H1 A8N 25 A8N H2 H2 H 0 1 N N N 5.179 70.142 69.693 2.548 -3.499 -1.224 H2 A8N 26 A8N H3 H3 H 0 1 N N N 3.371 69.112 68.343 1.212 -2.389 0.469 H3 A8N 27 A8N H6 H6 H 0 1 N N N 7.807 70.213 66.240 4.682 -2.466 -1.962 H6 A8N 28 A8N H101 1H10 H 0 0 N N N 6.385 69.975 64.078 5.471 0.123 -1.278 H101 A8N 29 A8N H11 H11 H 0 1 N N N 1.492 68.694 66.187 1.044 0.810 1.899 H11 A8N 30 A8N H131 1H13 H 0 0 N N N 1.723 68.173 63.393 ? ? ? H131 A8N 31 A8N H132 2H13 H 0 0 N N N 2.497 66.647 63.356 1.309 2.502 1.145 H132 A8N 32 A8N H141 1H14 H 0 0 N N N 2.952 69.012 61.368 ? ? ? H141 A8N 33 A8N H142 2H14 H 0 0 N N N 2.364 67.478 60.988 2.370 4.600 0.495 H142 A8N 34 A8N H151 1H15 H 0 0 N N N 4.683 66.374 61.648 ? ? ? H151 A8N 35 A8N H152 2H15 H 0 0 N N N 4.805 67.419 60.338 4.487 4.602 -0.752 H152 A8N 36 A8N H161 1H16 H 0 0 N N N 6.574 67.977 62.194 ? ? ? H161 A8N 37 A8N H162 2H16 H 0 0 N N N 5.683 69.349 61.732 5.577 2.514 -1.368 H162 A8N 38 A8N H171 1H17 H 0 0 N N N 2.913 66.202 67.134 0.105 -0.636 -0.439 H171 A8N 39 A8N H172 2H17 H 0 0 N N N 1.767 65.923 65.914 0.041 1.114 -0.121 H172 A8N 40 A8N H181 1H18 H 0 0 N N N -0.102 66.299 67.346 -1.472 0.709 1.801 H181 A8N 41 A8N H182 2H18 H 0 0 N N N 0.547 67.723 68.015 -1.408 -1.041 1.483 H182 A8N 42 A8N H191 1H19 H 0 0 N N N 1.506 66.606 69.889 -2.371 -0.666 -0.771 H191 A8N 43 A8N H192 2H19 H 0 0 N N N 2.177 65.355 68.954 -2.435 1.084 -0.453 H192 A8N 44 A8N H201 1H20 H 0 0 N N N -0.720 64.878 68.765 -3.949 0.679 1.469 H201 A8N 45 A8N H202 2H20 H 0 0 N N N -0.507 65.408 70.369 -3.884 -1.072 1.151 H202 A8N 46 A8N H211 1H21 H 0 0 N N N 1.697 63.487 69.876 -4.847 -0.697 -1.103 H211 A8N 47 A8N H212 2H21 H 0 0 N N N 0.326 62.790 69.160 -4.911 1.053 -0.785 H212 A8N 48 A8N H221 1H22 H 0 0 N N N -0.573 63.916 71.783 -6.425 0.648 1.137 H221 A8N 49 A8N H222 2H22 H 0 0 N N N 0.895 63.120 72.082 -6.360 -1.102 0.819 H222 A8N 50 A8N H231 1H23 H 0 0 N N N -0.613 61.315 70.275 -7.323 -0.728 -1.435 H231 A8N 51 A8N H232 2H23 H 0 0 N N N -1.763 61.902 71.381 -7.388 1.022 -1.117 H232 A8N 52 A8N H241 1H24 H 0 0 N N N 0.674 61.200 72.984 -8.901 0.617 0.805 H241 A8N 53 A8N H242 2H24 H 0 0 N N N 0.436 59.932 71.923 -8.837 -1.133 0.487 H242 A8N 54 A8N H251 1H25 H 0 0 N N N -2.139 60.935 73.424 -9.763 -0.707 -1.669 H251 A8N 55 A8N H252 2H25 H 0 0 N N N -1.369 60.092 74.134 -9.823 0.913 -1.374 H252 A8N 56 A8N H253 3H25 H 0 0 N N N -2.104 59.962 72.567 -10.759 -0.120 -0.495 H253 A8N 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 A8N C1 C2 DOUB Y N 1 A8N C1 C6 SING Y N 2 A8N C1 H1 SING N N 3 A8N C2 C3 SING Y N 4 A8N C2 H2 SING N N 5 A8N C3 C4 DOUB Y N 6 A8N C3 H3 SING N N 7 A8N C4 C5 SING Y N 8 A8N C4 C7 SING Y N 9 A8N C5 C6 DOUB Y N 10 A8N C5 N10 SING Y N 11 A8N C6 H6 SING N N 12 A8N C7 C8 DOUB Y N 13 A8N C7 N11 SING N N 14 A8N C8 C9 SING Y N 15 A8N C8 C13 SING N N 16 A8N C9 N10 DOUB Y N 17 A8N C9 C16 SING N N 18 A8N N10 H101 SING N N 19 A8N N11 C17 SING N N 20 A8N N11 H11 SING N N 21 A8N C13 C14 SING N N 22 A8N C13 H131 SING N N 23 A8N C13 H132 SING N N 24 A8N C14 C15 SING N N 25 A8N C14 H141 SING N N 26 A8N C14 H142 SING N N 27 A8N C15 C16 SING N N 28 A8N C15 H151 SING N N 29 A8N C15 H152 SING N N 30 A8N C16 H161 SING N N 31 A8N C16 H162 SING N N 32 A8N C17 C18 SING N N 33 A8N C17 H171 SING N N 34 A8N C17 H172 SING N N 35 A8N C18 C19 SING N N 36 A8N C18 H181 SING N N 37 A8N C18 H182 SING N N 38 A8N C19 C20 SING N N 39 A8N C19 H191 SING N N 40 A8N C19 H192 SING N N 41 A8N C20 C21 SING N N 42 A8N C20 H201 SING N N 43 A8N C20 H202 SING N N 44 A8N C21 C22 SING N N 45 A8N C21 H211 SING N N 46 A8N C21 H212 SING N N 47 A8N C22 C23 SING N N 48 A8N C22 H221 SING N N 49 A8N C22 H222 SING N N 50 A8N C23 C24 SING N N 51 A8N C23 H231 SING N N 52 A8N C23 H232 SING N N 53 A8N C24 N25 SING N N 54 A8N C24 H241 SING N N 55 A8N C24 H242 SING N N 56 A8N N25 H251 SING N N 57 A8N N25 H252 SING N N 58 A8N N25 H253 SING N N 59 # # 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 A8N SMILES ACDLabs 10.04 "c2c1c(c3c([nH+]c1ccc2)CCCC3)NCCCCCCCC[NH3+]" A8N SMILES_CANONICAL CACTVS 3.341 "[NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13" A8N SMILES CACTVS 3.341 "[NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13" A8N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCCCCCC[NH3+]" A8N SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCCCCCC[NH3+]" A8N InChI InChI 1.03 "InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2" A8N InChIKey InChI 1.03 LFBAUYQQFKFFCF-UHFFFAOYSA-P # # 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 A8N "SYSTEMATIC NAME" ACDLabs 10.04 "9-[(8-ammoniooctyl)amino]-1,2,3,4-tetrahydroacridinium" A8N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-(1,2,3,4-tetrahydroacridin-10-ium-9-ylamino)octylazanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A8N "Create component" 2003-12-04 EBI A8N "Modify descriptor" 2011-06-04 RCSB A8N "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A8N _pdbx_chem_comp_synonyms.name "(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##