data_SN6
# 
_chem_comp.id                                    SN6 
_chem_comp.name                                  1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMIDO]ANILINO]PYRIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C29 H27 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SN6999 
_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                        461.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SN6 
_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        144D 
_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 
SN6 C1   C1   C 0 1 Y N N -0.823 22.912 41.342 -9.718  0.683  -0.165 C1   SN6 1  
SN6 C2   C2   C 0 1 Y N N 0.308  22.128 41.064 -9.176  -0.417 0.427  C2   SN6 2  
SN6 C3   C3   C 0 1 Y N N 0.729  21.135 41.969 -7.779  -0.535 0.532  C3   SN6 3  
SN6 C4   C4   C 0 1 Y N N -0.017 20.908 43.082 -6.961  0.501  0.022  C4   SN6 4  
SN6 C5   C5   C 0 1 Y N N -1.159 21.673 43.361 -7.552  1.617  -0.587 C5   SN6 5  
SN6 C6   C6   C 0 1 Y N N -1.558 22.684 42.526 -8.910  1.698  -0.671 C6   SN6 6  
SN6 N7   N7   N 1 1 Y N N 1.823  20.348 41.690 -7.220  -1.605 1.109  N7   SN6 7  
SN6 C8   C8   C 0 1 Y N N 2.196  19.341 42.595 -5.918  -1.729 1.215  C8   SN6 8  
SN6 C9   C9   C 0 1 Y N N 1.464  19.113 43.709 -5.048  -0.760 0.735  C9   SN6 9  
SN6 C10  C10  C 0 1 Y N N 0.370  19.900 43.987 -5.555  0.376  0.124  C10  SN6 10 
SN6 N11  N11  N 0 1 N N N -0.376 19.738 45.031 -4.712  1.363  -0.365 N11  SN6 11 
SN6 C12  C12  C 0 1 Y N N -0.293 18.922 46.075 -3.337  1.149  -0.399 C12  SN6 12 
SN6 C13  C13  C 0 1 Y N N 0.857  18.741 46.841 -2.465  2.185  -0.075 C13  SN6 13 
SN6 C14  C14  C 0 1 Y N N 0.900  17.907 47.885 -1.105  1.977  -0.109 C14  SN6 14 
SN6 C15  C15  C 0 1 Y N N -0.262 17.239 48.302 -0.600  0.724  -0.468 C15  SN6 15 
SN6 C16  C16  C 0 1 Y N N -1.430 17.409 47.537 -1.478  -0.312 -0.798 C16  SN6 16 
SN6 C17  C17  C 0 1 Y N N -1.481 18.264 46.493 -2.837  -0.099 -0.758 C17  SN6 17 
SN6 C18  C18  C 0 1 N N N -0.276 16.347 49.416 0.858   0.498  -0.505 C18  SN6 18 
SN6 O19  O19  O 0 1 N N N -1.210 15.748 49.973 1.621   1.402  -0.223 O19  SN6 19 
SN6 N20  N20  N 0 1 N N N 0.874  16.329 50.112 1.343   -0.711 -0.852 N20  SN6 20 
SN6 C21  C21  C 0 1 Y N N 1.022  15.408 51.086 2.719   -0.960 -0.777 C21  SN6 21 
SN6 C22  C22  C 0 1 Y N N 2.287  15.217 51.643 3.322   -1.814 -1.692 C22  SN6 22 
SN6 C23  C23  C 0 1 Y N N 2.483  14.303 52.687 4.678   -2.060 -1.618 C23  SN6 23 
SN6 C24  C24  C 0 1 Y N N 1.404  13.581 53.174 5.440   -1.454 -0.627 C24  SN6 24 
SN6 C25  C25  C 0 1 Y N N 0.134  13.762 52.618 4.837   -0.606 0.293  C25  SN6 25 
SN6 C26  C26  C 0 1 Y N N -0.071 14.682 51.574 3.481   -0.355 0.214  C26  SN6 26 
SN6 N27  N27  N 0 1 N N N 1.635  12.696 54.149 6.815   -1.704 -0.551 N27  SN6 27 
SN6 C28  C28  C 0 1 Y N N 2.088  13.144 55.332 7.671   -0.736 -0.033 C28  SN6 28 
SN6 C29  C29  C 0 1 Y N N 3.420  13.353 55.541 7.400   0.622  -0.202 C29  SN6 29 
SN6 C30  C30  C 0 1 Y N N 3.848  13.787 56.794 8.270   1.550  0.332  C30  SN6 30 
SN6 N31  N31  N 1 1 Y N N 2.896  14.018 57.768 9.351   1.166  0.985  N31  SN6 31 
SN6 C32  C32  C 0 1 Y N N 1.581  13.798 57.490 9.642   -0.108 1.166  C32  SN6 32 
SN6 C33  C33  C 0 1 Y N N 1.139  13.375 56.306 8.821   -1.098 0.669  C33  SN6 33 
SN6 C34  C34  C 0 1 N N N 3.270  14.480 59.160 10.252  2.185  1.530  C34  SN6 34 
SN6 C35  C35  C 0 1 N N N 2.646  20.521 40.507 -8.084  -2.664 1.637  C35  SN6 35 
SN6 H1   H1   H 0 1 N N N -1.131 23.700 40.635 -10.792 0.769  -0.244 H1   SN6 36 
SN6 H2   H2   H 0 1 N N N 0.869  22.293 40.128 -9.817  -1.195 0.814  H2   SN6 37 
SN6 H5   H5   H 0 1 N N N -1.761 21.473 44.263 -6.935  2.409  -0.984 H5   SN6 38 
SN6 H6   H6   H 0 1 N N N -2.437 23.291 42.796 -9.365  2.560  -1.137 H6   SN6 39 
SN6 H8   H8   H 0 1 N N N 3.086  18.712 42.426 -5.511  -2.611 1.688  H8   SN6 40 
SN6 H9   H9   H 0 1 N N N 1.756  18.292 44.385 -3.981  -0.891 0.836  H9   SN6 41 
SN6 HN1  HN1  H 0 1 N N N -1.306 19.565 44.650 -5.080  2.202  -0.684 HN1  SN6 42 
SN6 H13  H13  H 0 1 N N N 1.785  19.288 46.607 -2.856  3.153  0.203  H13  SN6 43 
SN6 H14  H14  H 0 1 N N N 1.871  17.773 48.390 -0.429  2.781  0.143  H14  SN6 44 
SN6 H16  H16  H 0 1 N N N -2.349 16.845 47.766 -1.091  -1.281 -1.077 H16  SN6 45 
SN6 H17  H17  H 0 1 N N N -2.455 18.419 46.000 -3.516  -0.901 -1.008 H17  SN6 46 
SN6 HN2  HN2  H 0 1 N N N 1.616  16.997 49.906 0.740   -1.407 -1.154 HN2  SN6 47 
SN6 H22  H22  H 0 1 N N N 3.141  15.795 51.253 2.729   -2.284 -2.462 H22  SN6 48 
SN6 H23  H23  H 0 1 N N N 3.484  14.152 53.124 5.146   -2.723 -2.330 H23  SN6 49 
SN6 H25  H25  H 0 1 N N N -0.714 13.173 53.006 5.429   -0.135 1.063  H25  SN6 50 
SN6 H26  H26  H 0 1 N N N -1.075 14.832 51.143 3.013   0.309  0.926  H26  SN6 51 
SN6 HN7  HN7  H 0 1 N N N 2.272  11.979 53.800 7.172   -2.551 -0.860 HN7  SN6 52 
SN6 H29  H29  H 0 1 N N N 4.132  13.175 54.718 6.520   0.943  -0.739 H29  SN6 53 
SN6 H30  H30  H 0 1 N N N 4.918  13.944 57.010 8.069   2.604  0.206  H30  SN6 54 
SN6 H32  H32  H 0 1 N N N 0.825  13.973 58.274 10.534  -0.380 1.710  H32  SN6 55 
SN6 H33  H33  H 0 1 N N N 0.058  13.225 56.142 9.064   -2.139 0.820  H33  SN6 56 
SN6 H341 1H34 H 0 0 N N N 2.501  14.666 59.946 11.010  2.435  0.788  H341 SN6 57 
SN6 H342 2H34 H 0 0 N N N 4.009  13.754 59.572 9.680   3.079  1.781  H342 SN6 58 
SN6 H343 3H34 H 0 0 N N N 3.883  15.405 59.057 10.735  1.800  2.428  H343 SN6 59 
SN6 H351 1H35 H 0 0 N N N 3.532  19.883 40.281 -8.326  -2.450 2.678  H351 SN6 60 
SN6 H352 2H35 H 0 0 N N N 1.969  20.475 39.622 -9.002  -2.709 1.052  H352 SN6 61 
SN6 H353 3H35 H 0 0 N N N 2.987  21.582 40.492 -7.565  -3.621 1.574  H353 SN6 62 
# 
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 
SN6 C1  C2   DOUB Y N 1  
SN6 C1  C6   SING Y N 2  
SN6 C1  H1   SING N N 3  
SN6 C2  C3   SING Y N 4  
SN6 C2  H2   SING N N 5  
SN6 C3  C4   DOUB Y N 6  
SN6 C3  N7   SING Y N 7  
SN6 C4  C5   SING Y N 8  
SN6 C4  C10  SING Y N 9  
SN6 C5  C6   DOUB Y N 10 
SN6 C5  H5   SING N N 11 
SN6 C6  H6   SING N N 12 
SN6 N7  C8   DOUB Y N 13 
SN6 N7  C35  SING N N 14 
SN6 C8  C9   SING Y N 15 
SN6 C8  H8   SING N N 16 
SN6 C9  C10  DOUB Y N 17 
SN6 C9  H9   SING N N 18 
SN6 C10 N11  SING N N 19 
SN6 N11 C12  SING N N 20 
SN6 N11 HN1  SING N N 21 
SN6 C12 C13  DOUB Y N 22 
SN6 C12 C17  SING Y N 23 
SN6 C13 C14  SING Y N 24 
SN6 C13 H13  SING N N 25 
SN6 C14 C15  DOUB Y N 26 
SN6 C14 H14  SING N N 27 
SN6 C15 C16  SING Y N 28 
SN6 C15 C18  SING N N 29 
SN6 C16 C17  DOUB Y N 30 
SN6 C16 H16  SING N N 31 
SN6 C17 H17  SING N N 32 
SN6 C18 O19  DOUB N N 33 
SN6 C18 N20  SING N N 34 
SN6 N20 C21  SING N N 35 
SN6 N20 HN2  SING N N 36 
SN6 C21 C22  DOUB Y N 37 
SN6 C21 C26  SING Y N 38 
SN6 C22 C23  SING Y N 39 
SN6 C22 H22  SING N N 40 
SN6 C23 C24  DOUB Y N 41 
SN6 C23 H23  SING N N 42 
SN6 C24 C25  SING Y N 43 
SN6 C24 N27  SING N N 44 
SN6 C25 C26  DOUB Y N 45 
SN6 C25 H25  SING N N 46 
SN6 C26 H26  SING N N 47 
SN6 N27 C28  SING N N 48 
SN6 N27 HN7  SING N N 49 
SN6 C28 C29  DOUB Y N 50 
SN6 C28 C33  SING Y N 51 
SN6 C29 C30  SING Y N 52 
SN6 C29 H29  SING N N 53 
SN6 C30 N31  DOUB Y N 54 
SN6 C30 H30  SING N N 55 
SN6 N31 C32  SING Y N 56 
SN6 N31 C34  SING N N 57 
SN6 C32 C33  DOUB Y N 58 
SN6 C32 H32  SING N N 59 
SN6 C33 H33  SING N N 60 
SN6 C34 H341 SING N N 61 
SN6 C34 H342 SING N N 62 
SN6 C34 H343 SING N N 63 
SN6 C35 H351 SING N N 64 
SN6 C35 H352 SING N N 65 
SN6 C35 H353 SING N N 66 
# 
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 
SN6 SMILES           ACDLabs              10.04 O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3)Nc5c4c(cccc4)[n+](cc5)C                                                                                                                    
SN6 InChI            InChI                1.02b InChI=1/C29H25N5O/c1-33-18-15-25(16-19-33)30-22-11-13-24(14-12-22)32-29(35)21-7-9-23(10-8-21)31-27-17-20-34(2)28-6-4-3-5-26(27)28/h3-20H,1-2H3,(H,32,35)/p+2/fC29H27N5O/h30-32H/q+2 
SN6 InChIKey         InChI                1.02b PMCURUPNDHFYCG-VLZWJKCRCN                                                                                                                                                           
SN6 SMILES_CANONICAL CACTVS               3.341 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1                                                                                                                      
SN6 SMILES           CACTVS               3.341 C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1                                                                                                                      
SN6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cccc5)C                                                                                                                      
SN6 SMILES           "OpenEye OEToolkits" 1.5.0 C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cccc5)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 
SN6 "SYSTEMATIC NAME" ACDLabs              10.04 1-methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium    
SN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide 
# 
