data_TNH
#

_chem_comp.id                                   TNH
_chem_comp.name                                 "N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H30 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-{2-[(1,2,3,4-tetrahydroacridin- 9-yl)amino]hexyl}N-nicotinamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-11-28
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       402.532
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TNH
_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       4X3C
_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
TNH  C1   CAR  C  0  1  N  N  N  56.617  154.790  153.248    6.885   2.259  -1.167  CAR  TNH   1  
TNH  C2   CAN  C  0  1  N  N  N  56.272  156.091  152.553    5.969   3.480  -1.145  CAN  TNH   2  
TNH  C3   CAO  C  0  1  N  N  N  57.422  157.121  152.755    5.344   3.593   0.250  CAO  TNH   3  
TNH  C4   CAS  C  0  1  N  N  N  57.517  157.454  154.224    4.346   2.448   0.422  CAS  TNH   4  
TNH  C5   CBA  C  0  1  Y  N  N  57.470  156.285  155.043    4.986   1.131   0.071  CBA  TNH   5  
TNH  C6   CAZ  C  0  1  Y  N  N  57.035  155.022  154.584    6.154   1.038  -0.664  CAZ  TNH   6  
TNH  N1   NAU  N  0  1  Y  N  N  57.027  153.968  155.393    6.682  -0.139  -0.957  NAU  TNH   7  
TNH  C7   CBC  C  0  1  Y  N  N  57.441  154.070  156.660    6.133  -1.289  -0.565  CBC  TNH   8  
TNH  C8   CAG  C  0  1  Y  N  N  57.448  152.938  157.467    6.719  -2.525  -0.891  CAG  TNH   9  
TNH  C9   CAB  C  0  1  Y  N  N  57.870  153.029  158.789    6.134  -3.681  -0.473  CAB  TNH  10  
TNH  C10  CAC  C  0  1  Y  N  N  58.302  154.248  159.303    4.959  -3.662   0.274  CAC  TNH  11  
TNH  C11  CAH  C  0  1  Y  N  N  58.308  155.372  158.508    4.363  -2.484   0.609  CAH  TNH  12  
TNH  C12  CBD  C  0  1  Y  N  N  57.891  155.281  157.186    4.939  -1.275   0.195  CBD  TNH  13  
TNH  C13  CBB  C  0  1  Y  N  N  57.904  156.382  156.346    4.357  -0.028   0.516  CBB  TNH  14  
TNH  N2   NAW  N  0  1  N  N  N  58.294  157.562  156.803    3.188   0.039   1.257  NAW  TNH  15  
TNH  C14  CAQ  C  0  1  N  N  N  57.292  158.383  157.475    2.008  -0.115   0.395  CAQ  TNH  16  
TNH  C15  CAM  C  0  1  N  N  N  57.776  159.686  158.140    0.739   0.094   1.224  CAM  TNH  17  
TNH  C16  CAK  C  0  1  N  N  N  56.966  159.926  159.451   -0.489  -0.066   0.326  CAK  TNH  18  
TNH  C17  CAJ  C  0  1  N  N  N  57.040  161.413  159.867   -1.758   0.143   1.155  CAJ  TNH  19  
TNH  C18  CAL  C  0  1  N  N  N  56.417  161.645  161.259   -2.986  -0.018   0.257  CAL  TNH  20  
TNH  C19  CAP  C  0  1  N  N  N  57.542  162.085  162.175   -4.255   0.191   1.086  CAP  TNH  21  
TNH  N3   NAV  N  0  1  N  N  N  57.098  162.279  163.566   -5.431   0.038   0.226  NAV  TNH  22  
TNH  C20  CAX  C  0  1  N  N  N  57.926  162.840  164.503   -6.667   0.179   0.743  CAX  TNH  23  
TNH  O1   OAA  O  0  1  N  N  N  59.046  163.287  164.188   -6.806   0.434   1.924  OAA  TNH  24  
TNH  C21  CAY  C  0  1  Y  N  N  57.434  162.916  165.862   -7.854   0.024  -0.124  CAY  TNH  25  
TNH  C22  CAF  C  0  1  Y  N  N  56.251  163.623  166.212   -9.143   0.169   0.401  CAF  TNH  26  
TNH  C23  CAD  C  0  1  Y  N  N  55.771  163.713  167.515  -10.221   0.015  -0.454  CAD  TNH  27  
TNH  C24  CAE  C  0  1  Y  N  N  56.516  163.087  168.514   -9.991  -0.275  -1.787  CAE  TNH  28  
TNH  N4   NAT  N  0  1  Y  N  N  57.688  162.337  168.200   -8.764  -0.406  -2.254  NAT  TNH  29  
TNH  C25  CAI  C  0  1  Y  N  N  58.141  162.265  166.885   -7.707  -0.262  -1.482  CAI  TNH  30  
TNH  H1   H1   H  0  1  N  N  N  55.729  154.140  153.257    7.222   2.081  -2.188  H1   TNH  31  
TNH  H2   H2   H  0  1  N  N  N  57.430  154.293  152.698    7.750   2.447  -0.531  H2   TNH  32  
TNH  H3   H3   H  0  1  N  N  N  55.341  156.496  152.977    6.550   4.378  -1.360  H3   TNH  33  
TNH  H4   H4   H  0  1  N  N  N  56.134  155.905  151.478    5.183   3.362  -1.891  H4   TNH  34  
TNH  H5   H5   H  0  1  N  N  N  58.373  156.687  152.411    6.123   3.518   1.009  H5   TNH  35  
TNH  H6   H6   H  0  1  N  N  N  57.207  158.034  152.181    4.827   4.548   0.345  H6   TNH  36  
TNH  H7   H7   H  0  1  N  N  N  58.466  157.979  154.408    4.008   2.419   1.458  H7   TNH  37  
TNH  H8   H8   H  0  1  N  N  N  56.677  158.111  154.494    3.490   2.617  -0.230  H8   TNH  38  
TNH  H9   H9   H  0  1  N  N  N  57.126  151.988  157.067    7.630  -2.557  -1.470  H9   TNH  39  
TNH  H10  H10  H  0  1  N  N  N  57.862  152.151  159.418    6.588  -4.628  -0.726  H10  TNH  40  
TNH  H11  H11  H  0  1  N  N  N  58.634  154.312  160.329    4.515  -4.594   0.593  H11  TNH  41  
TNH  H12  H12  H  0  1  N  N  N  58.635  156.319  158.910    3.452  -2.481   1.189  H12  TNH  42  
TNH  H13  H13  H  0  1  N  N  N  56.533  158.656  156.727    2.045   0.624  -0.406  H13  TNH  43  
TNH  H14  H14  H  0  1  N  N  N  58.846  159.601  158.379    0.703  -0.645   2.025  H14  TNH  44  
TNH  H15  H15  H  0  1  N  N  N  57.620  160.530  157.452    0.747   1.096   1.654  H15  TNH  45  
TNH  H16  H16  H  0  1  N  N  N  55.915  159.649  159.283   -0.452   0.673  -0.475  H16  TNH  46  
TNH  H17  H17  H  0  1  N  N  N  57.386  159.304  160.255   -0.496  -1.068  -0.104  H17  TNH  47  
TNH  H18  H18  H  0  1  N  N  N  58.095  161.725  159.891   -1.794  -0.596   1.956  H18  TNH  48  
TNH  H19  H19  H  0  1  N  N  N  56.496  162.018  159.127   -1.750   1.144   1.585  H19  TNH  49  
TNH  H20  H20  H  0  1  N  N  N  55.646  162.428  161.203   -2.949   0.721  -0.544  H20  TNH  50  
TNH  H21  H21  H  0  1  N  N  N  55.967  160.713  161.633   -2.993  -1.019  -0.173  H21  TNH  51  
TNH  H22  H22  H  0  1  N  N  N  58.329  161.317  162.160   -4.291  -0.548   1.887  H22  TNH  52  
TNH  H23  H23  H  0  1  N  N  N  57.950  163.035  161.800   -4.247   1.193   1.516  H23  TNH  53  
TNH  H24  H24  H  0  1  N  N  N  56.176  161.996  163.831   -5.319  -0.166  -0.716  H24  TNH  54  
TNH  H25  H25  H  0  1  N  N  N  55.697  164.115  165.427   -9.293   0.395   1.446  H25  TNH  55  
TNH  H26  H26  H  0  1  N  N  N  54.859  164.245  167.743  -11.230   0.119  -0.084  H26  TNH  56  
TNH  H27  H27  H  0  1  N  N  N  56.200  163.172  169.543  -10.830  -0.396  -2.456  H27  TNH  57  
TNH  H28  H28  H  0  1  N  N  N  59.037  161.708  166.652   -6.719  -0.372  -1.903  H28  TNH  58  
TNH  HNW  HNW  H  0  1  N  N  N  59.037  157.402  157.453    3.188  -0.648   1.996  HNW  TNH  59  
TNH  HAQ  HAQ  H  0  1  N  N  N  56.829  157.764  158.258    2.001  -1.116  -0.035  HAQ  TNH  60  
#   #
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
TNH  C2   C3   SING  N  N   1  
TNH  C2   C1   SING  N  N   2  
TNH  C3   C4   SING  N  N   3  
TNH  C1   C6   SING  N  N   4  
TNH  C4   C5   SING  N  N   5  
TNH  C6   C5   DOUB  Y  N   6  
TNH  C6   N1   SING  Y  N   7  
TNH  C5   C13  SING  Y  N   8  
TNH  N1   C7   DOUB  Y  N   9  
TNH  C13  N2   SING  N  N  10  
TNH  C13  C12  DOUB  Y  N  11  
TNH  C7   C12  SING  Y  N  12  
TNH  C7   C8   SING  Y  N  13  
TNH  N2   C14  SING  N  N  14  
TNH  C12  C11  SING  Y  N  15  
TNH  C8   C9   DOUB  Y  N  16  
TNH  C14  C15  SING  N  N  17  
TNH  C15  C16  SING  N  N  18  
TNH  C11  C10  DOUB  Y  N  19  
TNH  C9   C10  SING  Y  N  20  
TNH  C16  C17  SING  N  N  21  
TNH  C17  C18  SING  N  N  22  
TNH  C18  C19  SING  N  N  23  
TNH  C19  N3   SING  N  N  24  
TNH  N3   C20  SING  N  N  25  
TNH  O1   C20  DOUB  N  N  26  
TNH  C20  C21  SING  N  N  27  
TNH  C21  C22  DOUB  Y  N  28  
TNH  C21  C25  SING  Y  N  29  
TNH  C22  C23  SING  Y  N  30  
TNH  C25  N4   DOUB  Y  N  31  
TNH  C23  C24  DOUB  Y  N  32  
TNH  N4   C24  SING  Y  N  33  
TNH  C1   H1   SING  N  N  34  
TNH  C1   H2   SING  N  N  35  
TNH  C2   H3   SING  N  N  36  
TNH  C2   H4   SING  N  N  37  
TNH  C3   H5   SING  N  N  38  
TNH  C3   H6   SING  N  N  39  
TNH  C4   H7   SING  N  N  40  
TNH  C4   H8   SING  N  N  41  
TNH  C8   H9   SING  N  N  42  
TNH  C9   H10  SING  N  N  43  
TNH  C10  H11  SING  N  N  44  
TNH  C11  H12  SING  N  N  45  
TNH  C14  H13  SING  N  N  46  
TNH  C15  H14  SING  N  N  47  
TNH  C15  H15  SING  N  N  48  
TNH  C16  H16  SING  N  N  49  
TNH  C16  H17  SING  N  N  50  
TNH  C17  H18  SING  N  N  51  
TNH  C17  H19  SING  N  N  52  
TNH  C18  H20  SING  N  N  53  
TNH  C18  H21  SING  N  N  54  
TNH  C19  H22  SING  N  N  55  
TNH  C19  H23  SING  N  N  56  
TNH  N3   H24  SING  N  N  57  
TNH  C22  H25  SING  N  N  58  
TNH  C23  H26  SING  N  N  59  
TNH  C24  H27  SING  N  N  60  
TNH  C25  H28  SING  N  N  61  
TNH  N2   HNW  SING  N  N  62  
TNH  C14  HAQ  SING  N  N  63  
#   #
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
TNH  SMILES            ACDLabs               12.01  "O=C(NCCCCCCNc1c3ccccc3nc2c1CCCC2)c4cccnc4"  
TNH  InChI             InChI                 1.03   "InChI=1S/C25H30N4O/c30-25(19-10-9-15-26-18-19)28-17-8-2-1-7-16-27-24-20-11-3-5-13-22(20)29-23-14-6-4-12-21(23)24/h3,5,9-11,13,15,18H,1-2,4,6-8,12,14,16-17H2,(H,27,29)(H,28,30)"  
TNH  InChIKey          InChI                 1.03   QMTDQDYAGOQABA-UHFFFAOYSA-N  
TNH  SMILES_CANONICAL  CACTVS                3.385  "O=C(NCCCCCCNc1c2CCCCc2nc3ccccc13)c4cccnc4"  
TNH  SMILES            CACTVS                3.385  "O=C(NCCCCCCNc1c2CCCCc2nc3ccccc13)c4cccnc4"  
TNH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c4cccnc4"  
TNH  SMILES            "OpenEye OEToolkits"  1.7.6  "c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c4cccnc4"  
#   #
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
TNH  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide"  
TNH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TNH  "Create component"    2014-11-28  EBI   
TNH  "Modify value order"  2014-12-16  EBI   
TNH  "Initial release"     2015-12-23  RCSB  
TNH  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TNH
_pdbx_chem_comp_synonyms.name        "2-{2-[(1,2,3,4-tetrahydroacridin- 9-yl)amino]hexyl}N-nicotinamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
