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        ?
##
