data_SN7
# 
_chem_comp.id                                    SN7 
_chem_comp.name                                  "4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C29 H29 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SN7167 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        491.587 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SN7 
_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        328D 
_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 
SN7 C1   C1   C 0 1 Y N N 7.460  17.710 17.588 -9.422  0.110  -0.188 C1   SN7 1  
SN7 C2   C2   C 0 1 Y N N 8.864  17.794 17.306 -8.779  1.264  0.135  C2   SN7 2  
SN7 C3   C3   C 0 1 Y N N 9.366  18.489 16.197 -7.378  1.277  0.259  C3   SN7 3  
SN7 C4   C4   C 0 1 Y N N 8.435  19.110 15.346 -6.653  0.082  0.040  C4   SN7 4  
SN7 C5   C5   C 0 1 Y N N 7.057  19.015 15.655 -7.336  -1.097 -0.289 C5   SN7 5  
SN7 C6   C6   C 0 1 Y N N 6.519  18.338 16.744 -8.710  -1.075 -0.402 C6   SN7 6  
SN7 N7   N7   N 1 1 Y N N 10.727 18.577 15.884 -6.729  2.403  0.577  N7   SN7 7  
SN7 C8   C8   C 0 1 Y N N 11.137 19.276 14.748 -5.422  2.435  0.698  C8   SN7 8  
SN7 C9   C9   C 0 1 Y N N 10.211 19.900 13.905 -4.640  1.304  0.504  C9   SN7 9  
SN7 C10  C10  C 0 1 Y N N 8.850  19.819 14.176 -5.244  0.102  0.172  C10  SN7 10 
SN7 N11  N11  N 0 1 N N N 7.920  20.383 13.325 -4.489  -1.046 -0.029 N11  SN7 11 
SN7 C12  C12  C 0 1 Y N N 7.972  20.999 12.106 -3.100  -0.968 -0.068 C12  SN7 12 
SN7 C13  C13  C 0 1 Y N N 9.062  21.104 11.258 -2.331  -1.992 0.484  C13  SN7 13 
SN7 C14  C14  C 0 1 Y N N 8.929  21.787 10.055 -0.969  -1.927 0.452  C14  SN7 14 
SN7 C15  C15  C 0 1 Y N N 7.687  22.382 9.709  -0.332  -0.829 -0.138 C15  SN7 15 
SN7 C16  C16  C 0 1 Y N N 6.564  22.269 10.580 -1.102  0.208  -0.692 C16  SN7 16 
SN7 C17  C17  C 0 1 Y N N 6.760  21.574 11.753 -2.486  0.129  -0.657 C17  SN7 17 
SN7 C18  C18  C 0 1 N N N 7.606  23.070 8.478  1.137   -0.759 -0.174 C18  SN7 18 
SN7 O19  O19  O 0 1 N N N 6.527  23.436 7.956  1.688   0.245  -0.583 O19  SN7 19 
SN7 N20  N20  N 0 1 N N N 8.740  23.330 7.873  1.872   -1.807 0.248  N20  SN7 20 
SN7 C21  C21  C 0 1 Y N N 8.834  23.972 6.730  3.270   -1.719 0.268  C21  SN7 21 
SN7 C22  C22  C 0 1 Y N N 9.956  23.616 6.000  4.040   -2.832 -0.046 C22  SN7 22 
SN7 C23  C23  C 0 1 Y N N 10.175 24.252 4.783  5.417   -2.745 -0.027 C23  SN7 23 
SN7 C24  C24  C 0 1 Y N N 9.298  25.263 4.260  6.034   -1.546 0.307  C24  SN7 24 
SN7 C25  C25  C 0 1 Y N N 8.157  25.601 5.012  5.263   -0.435 0.626  C25  SN7 25 
SN7 C26  C26  C 0 1 Y N N 7.935  24.952 6.238  3.886   -0.520 0.602  C26  SN7 26 
SN7 N27  N27  N 0 1 N N N 9.453  25.943 3.087  7.430   -1.458 0.327  N27  SN7 27 
SN7 C28  C28  C 0 1 Y N N 10.512 25.902 2.256  8.053   -0.229 0.133  C28  SN7 28 
SN7 C29  C29  C 0 1 Y N N 10.461 26.719 1.142  7.442   0.772  -0.622 C29  SN7 29 
SN7 C30  C30  C 0 1 Y N N 11.532 26.723 0.225  8.090   1.978  -0.785 C30  SN7 30 
SN7 N31  N31  N 1 1 Y N N 12.641 25.917 0.412  9.277   2.187  -0.247 N31  SN7 31 
SN7 C32  C32  C 0 1 Y N N 12.693 25.100 1.515  9.888   1.266  0.474  C32  SN7 32 
SN7 C33  C33  C 0 1 Y N N 11.649 25.100 2.410  9.305   0.035  0.689  C33  SN7 33 
SN7 C34  C34  C 0 1 N N N 13.790 25.881 -0.513 9.933   3.481  -0.450 C34  SN7 34 
SN7 C35  C35  C 0 1 N N N 11.833 17.947 16.640 -7.496  3.632  0.796  C35  SN7 35 
SN7 N36  N36  N 0 1 N N N 5.073  18.373 16.874 -9.396  -2.246 -0.733 N36  SN7 36 
SN7 N37  N37  N 0 1 N N N 5.196  22.794 10.383 -0.480  1.303  -1.279 N37  SN7 37 
SN7 H1   H1   H 0 1 N N N 7.097  17.153 18.468 -10.498 0.109  -0.281 H1   SN7 38 
SN7 H2   H2   H 0 1 N N N 9.591  17.301 17.972 -9.344  2.170  0.296  H2   SN7 39 
SN7 H5   H5   H 0 1 N N N 6.336  19.514 14.985 -6.790  -2.014 -0.454 H5   SN7 40 
SN7 H8   H8   H 0 1 N N N 12.212 19.336 14.512 -4.942  3.367  0.956  H8   SN7 41 
SN7 H9   H9   H 0 1 N N N 10.556 20.460 13.019 -3.567  1.362  0.610  H9   SN7 42 
SN7 HN1  HN1  H 0 1 N N N 7.442  21.064 13.914 -4.930  -1.903 -0.143 HN1  SN7 43 
SN7 H13  H13  H 0 1 N N N 10.026 20.648 11.538 -2.817  -2.842 0.941  H13  SN7 44 
SN7 H14  H14  H 0 1 N N N 9.800  21.856 9.381  -0.381  -2.724 0.882  H14  SN7 45 
SN7 H17  H17  H 0 1 N N N 5.905  21.473 12.442 -3.084  0.920  -1.084 H17  SN7 46 
SN7 HN2  HN2  H 0 1 N N N 9.601  23.013 8.318  1.433   -2.622 0.538  HN2  SN7 47 
SN7 H22  H22  H 0 1 N N N 10.653 22.849 6.376  3.561   -3.764 -0.306 H22  SN7 48 
SN7 H23  H23  H 0 1 N N N 11.070 23.945 4.216  6.016   -3.610 -0.272 H23  SN7 49 
SN7 H25  H25  H 0 1 N N N 7.447  26.362 4.646  5.742   0.497  0.886  H25  SN7 50 
SN7 H26  H26  H 0 1 N N N 7.039  25.216 6.824  3.287   0.345  0.846  H26  SN7 51 
SN7 HN7  HN7  H 0 1 N N N 9.310  26.927 3.311  7.964   -2.255 0.476  HN7  SN7 52 
SN7 H29  H29  H 0 1 N N N 9.576  27.359 0.986  6.473   0.606  -1.069 H29  SN7 53 
SN7 H30  H30  H 0 1 N N N 11.501 27.375 -0.664 7.624   2.759  -1.368 H30  SN7 54 
SN7 H32  H32  H 0 1 N N N 13.567 24.448 1.680  10.857  1.478  0.901  H32  SN7 55 
SN7 H33  H33  H 0 1 N N N 11.726 24.431 3.284  9.811   -0.715 1.280  H33  SN7 56 
SN7 H341 1H34 H 0 0 N N N 14.683 25.231 -0.362 10.549  3.439  -1.349 H341 SN7 57 
SN7 H342 2H34 H 0 0 N N N 13.388 25.658 -1.529 9.176   4.258  -0.564 H342 SN7 58 
SN7 H343 3H34 H 0 0 N N N 14.158 26.927 -0.622 10.561  3.710  0.411  H343 SN7 59 
SN7 H351 1H35 H 0 0 N N N 12.917 18.017 16.390 -7.599  4.169  -0.148 H351 SN7 60 
SN7 H352 2H35 H 0 0 N N N 11.729 18.290 17.695 -8.484  3.380  1.181  H352 SN7 61 
SN7 H353 3H35 H 0 0 N N N 11.593 16.859 16.702 -6.974  4.263  1.516  H353 SN7 62 
SN7 H361 1H36 H 0 0 N N N 4.393  18.826 16.264 -10.363 -2.236 -0.814 H361 SN7 63 
SN7 H362 2H36 H 0 0 N N N 4.890  18.738 17.808 -8.906  -3.070 -0.881 H362 SN7 64 
SN7 H371 1H37 H 0 0 N N N 4.392  22.713 11.006 -0.996  2.094  -1.500 H371 SN7 65 
SN7 H372 2H37 H 0 0 N N N 4.885  22.423 9.484  0.471   1.277  -1.468 H372 SN7 66 
# 
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 
SN7 C1  C2   DOUB Y N 1  
SN7 C1  C6   SING Y N 2  
SN7 C1  H1   SING N N 3  
SN7 C2  C3   SING Y N 4  
SN7 C2  H2   SING N N 5  
SN7 C3  C4   DOUB Y N 6  
SN7 C3  N7   SING Y N 7  
SN7 C4  C5   SING Y N 8  
SN7 C4  C10  SING Y N 9  
SN7 C5  C6   DOUB Y N 10 
SN7 C5  H5   SING N N 11 
SN7 C6  N36  SING N N 12 
SN7 N7  C8   DOUB Y N 13 
SN7 N7  C35  SING N N 14 
SN7 C8  C9   SING Y N 15 
SN7 C8  H8   SING N N 16 
SN7 C9  C10  DOUB Y N 17 
SN7 C9  H9   SING N N 18 
SN7 C10 N11  SING N N 19 
SN7 N11 C12  SING N N 20 
SN7 N11 HN1  SING N N 21 
SN7 C12 C13  DOUB Y N 22 
SN7 C12 C17  SING Y N 23 
SN7 C13 C14  SING Y N 24 
SN7 C13 H13  SING N N 25 
SN7 C14 C15  DOUB Y N 26 
SN7 C14 H14  SING N N 27 
SN7 C15 C16  SING Y N 28 
SN7 C15 C18  SING N N 29 
SN7 C16 C17  DOUB Y N 30 
SN7 C16 N37  SING N N 31 
SN7 C17 H17  SING N N 32 
SN7 C18 O19  DOUB N N 33 
SN7 C18 N20  SING N N 34 
SN7 N20 C21  SING N N 35 
SN7 N20 HN2  SING N N 36 
SN7 C21 C22  DOUB Y N 37 
SN7 C21 C26  SING Y N 38 
SN7 C22 C23  SING Y N 39 
SN7 C22 H22  SING N N 40 
SN7 C23 C24  DOUB Y N 41 
SN7 C23 H23  SING N N 42 
SN7 C24 C25  SING Y N 43 
SN7 C24 N27  SING N N 44 
SN7 C25 C26  DOUB Y N 45 
SN7 C25 H25  SING N N 46 
SN7 C26 H26  SING N N 47 
SN7 N27 C28  SING N N 48 
SN7 N27 HN7  SING N N 49 
SN7 C28 C29  DOUB Y N 50 
SN7 C28 C33  SING Y N 51 
SN7 C29 C30  SING Y N 52 
SN7 C29 H29  SING N N 53 
SN7 C30 N31  DOUB Y N 54 
SN7 C30 H30  SING N N 55 
SN7 N31 C32  SING Y N 56 
SN7 N31 C34  SING N N 57 
SN7 C32 C33  DOUB Y N 58 
SN7 C32 H32  SING N N 59 
SN7 C33 H33  SING N N 60 
SN7 C34 H341 SING N N 61 
SN7 C34 H342 SING N N 62 
SN7 C34 H343 SING N N 63 
SN7 C35 H351 SING N N 64 
SN7 C35 H352 SING N N 65 
SN7 C35 H353 SING N N 66 
SN7 N36 H361 SING N N 67 
SN7 N36 H362 SING N N 68 
SN7 N37 H371 SING N N 69 
SN7 N37 H372 SING N N 70 
# 
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 
SN7 SMILES           ACDLabs              10.04 O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3N)Nc5c4c(ccc(c4)N)[n+](cc5)C                                                                                                                                    
SN7 InChI            InChI                1.02b InChI=1/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2/fC29H29N7O/h32-34H,31H2/q+2 
SN7 InChIKey         InChI                1.02b DOZAHXWWOPAJKW-LKSCWMJOCH                                                                                                                                                                               
SN7 SMILES_CANONICAL CACTVS               3.341 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1                                                                                                                                      
SN7 SMILES           CACTVS               3.341 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1                                                                                                                                      
SN7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C                                                                                                                                      
SN7 SMILES           "OpenEye OEToolkits" 1.5.0 C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C                                                                                                                                      
# 
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 
SN7 "SYSTEMATIC NAME" ACDLabs              10.04 6-amino-4-{[3-amino-4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}-1-methylquinolinium     
SN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-4-[(6-amino-1-methyl-quinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide 
# 
