data_SN9
# 
_chem_comp.id                                    SN9 
_chem_comp.name                                  8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C30 H47 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SN8224 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-20 
_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                        509.726 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SN9 
_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        1ZPI 
_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 
SN9 CAA  CAA  C 0 1 N N N 13.500 7.741  30.230 10.514  2.268  0.778  CAA  SN9 1  
SN9 OAY  OAY  O 0 1 N N N 13.462 6.526  29.432 9.134   2.494  0.484  OAY  SN9 2  
SN9 CBG  CBG  C 0 1 Y N N 14.385 6.542  28.404 8.551   1.271  0.369  CBG  SN9 3  
SN9 CAF  CAF  C 0 1 Y N N 15.115 7.705  28.083 9.308   0.123  0.537  CAF  SN9 4  
SN9 CAE  CAE  C 0 1 Y N N 16.039 7.681  27.034 8.725   -1.128 0.422  CAE  SN9 5  
SN9 CAR  CAR  C 0 1 Y N N 16.250 6.505  26.295 7.380   -1.243 0.134  CAR  SN9 6  
SN9 CBH  CBH  C 0 1 Y N N 15.532 5.337  26.610 6.611   -0.097 -0.038 CBH  SN9 7  
SN9 CBI  CBI  C 0 1 Y N N 14.605 5.367  27.675 7.191   1.170  0.088  CBI  SN9 8  
SN9 NBK  NBK  N 0 1 N N N 13.870 4.210  27.997 6.420   2.317  -0.078 NBK  SN9 9  
SN9 CAC  CAC  C 0 1 N N N 12.876 4.224  29.108 7.333   3.383  -0.511 CAC  SN9 10 
SN9 CAU  CAU  C 0 1 N N N 14.080 3.042  27.266 5.472   2.106  -1.171 CAU  SN9 11 
SN9 CAQ  CAQ  C 0 1 N N N 15.006 2.999  26.222 4.606   0.901  -0.916 CAQ  SN9 12 
SN9 CBF  CBF  C 0 1 N N N 15.721 4.140  25.863 5.165   -0.187 -0.361 CBF  SN9 13 
SN9 NAX  NAX  N 0 1 N N N 16.654 4.081  24.882 4.425   -1.341 -0.102 NAX  SN9 14 
SN9 CBC  CBC  C 0 1 N N N 16.676 3.128  23.911 3.000   -1.388 -0.436 CBC  SN9 15 
SN9 CAL  CAL  C 0 1 N N N 17.897 2.755  23.349 2.574   -2.841 -0.654 CAL  SN9 16 
SN9 CAN  CAN  C 0 1 N N N 17.952 1.824  22.300 1.085   -2.890 -1.003 CAN  SN9 17 
SN9 CAK  CAK  C 0 1 N N N 15.505 2.593  23.392 2.187   -0.786 0.712  CAK  SN9 18 
SN9 CAM  CAM  C 0 1 N N N 15.566 1.655  22.356 0.698   -0.835 0.363  CAM  SN9 19 
SN9 CBE  CBE  C 0 1 N N N 16.779 1.269  21.808 0.273   -2.288 0.145  CBE  SN9 20 
SN9 CAZ  CAZ  C 0 1 N N N 16.812 0.249  20.633 -1.194  -2.336 -0.199 CAZ  SN9 21 
SN9 OAD  OAD  O 0 1 N N N 17.863 -0.261 20.258 -1.553  -2.806 -1.258 OAD  SN9 22 
SN9 NAV  NAV  N 0 1 N N N 15.621 0.001  20.074 -2.106  -1.857 0.670  NAV  SN9 23 
SN9 CBA  CBA  C 0 1 N N N 15.458 -0.867 19.037 -3.531  -1.904 0.336  CBA  SN9 24 
SN9 CAH  CAH  C 0 1 N N N 16.516 -1.574 18.471 -4.357  -1.910 1.625  CAH  SN9 25 
SN9 CAJ  CAJ  C 0 1 N N N 16.266 -2.441 17.390 -5.846  -1.959 1.276  CAJ  SN9 26 
SN9 CAG  CAG  C 0 1 N N N 14.178 -1.048 18.524 -3.900  -0.677 -0.499 CAG  SN9 27 
SN9 CAI  CAI  C 0 1 N N N 13.925 -1.921 17.461 -5.389  -0.725 -0.848 CAI  SN9 28 
SN9 CBB  CBB  C 0 1 N N N 14.963 -2.592 16.865 -6.214  -0.732 0.440  CBB  SN9 29 
SN9 NAW  NAW  N 0 1 N N N 14.733 -3.489 15.888 -7.644  -0.778 0.105  NAW  SN9 30 
SN9 CBD  CBD  C 0 1 N N N 14.032 -3.211 14.783 -8.068  0.608  -0.130 CBD  SN9 31 
SN9 CAO  CAO  C 0 1 N N N 13.840 -4.220 13.836 -9.291  0.621  -1.052 CAO  SN9 32 
SN9 CAS  CAS  C 0 1 N N N 13.135 -3.968 12.667 -9.795  2.058  -1.199 CAS  SN9 33 
SN9 NBJ  NBJ  N 0 1 N N N 12.622 -2.685 12.427 -10.199 2.579  0.111  NBJ  SN9 34 
SN9 CAB  CAB  C 0 1 N N N 11.873 -2.404 11.180 -10.662 3.956  -0.107 CAB  SN9 35 
SN9 CAT  CAT  C 0 1 N N N 12.834 -1.662 13.371 -8.991  2.666  0.938  CAT  SN9 36 
SN9 CAP  CAP  C 0 1 N N N 13.538 -1.929 14.543 -8.443  1.263  1.203  CAP  SN9 37 
SN9 HAA1 1HAA H 0 0 N N N 12.755 7.728  31.059 11.026  3.225  0.880  HAA1 SN9 38 
SN9 HAA2 2HAA H 0 0 N N N 14.527 7.936  30.615 10.600  1.709  1.710  HAA2 SN9 39 
SN9 HAA3 3HAA H 0 0 N N N 13.374 8.645  29.590 10.969  1.697  -0.031 HAA3 SN9 40 
SN9 HAF  HAF  H 0 1 N N N 14.962 8.636  28.654 10.362  0.204  0.760  HAF  SN9 41 
SN9 HAE  HAE  H 0 1 N N N 16.604 8.595  26.788 9.325   -2.016 0.558  HAE  SN9 42 
SN9 HAR  HAR  H 0 1 N N N 16.979 6.498  25.467 6.926   -2.219 0.042  HAR  SN9 43 
SN9 HAC1 1HAC H 0 0 N N N 12.294 3.307  29.363 6.765   4.165  -1.015 HAC1 SN9 44 
SN9 HAC2 2HAC H 0 0 N N N 13.391 4.577  30.031 7.837   3.805  0.359  HAC2 SN9 45 
SN9 HAC3 3HAC H 0 0 N N N 12.154 5.053  28.919 8.073   2.972  -1.196 HAC3 SN9 46 
SN9 HAU  HAU  H 0 1 N N N 14.331 2.226  27.984 4.839   2.988  -1.270 HAU  SN9 47 
SN9 HAU1 1HAU H 0 0 N N N 13.095 2.702  26.868 6.025   1.959  -2.100 HAU1 SN9 48 
SN9 HAQ  HAQ  H 0 1 N N N 15.174 2.055  25.676 3.558   0.911  -1.174 HAQ  SN9 49 
SN9 HAX  HAX  H 0 1 N N N 17.566 4.066  25.337 4.855   -2.113 0.299  HAX  SN9 50 
SN9 HBC  HBC  H 0 1 N N N 16.461 2.470  24.785 2.821   -0.816 -1.346 HBC  SN9 51 
SN9 HAL  HAL  H 0 1 N N N 18.561 2.394  24.169 2.753   -3.413 0.256  HAL  SN9 52 
SN9 HAL1 1HAL H 0 0 N N N 18.425 3.680  23.020 3.153   -3.270 -1.472 HAL1 SN9 53 
SN9 HAN  HAN  H 0 1 N N N 18.511 2.281  21.450 0.783   -3.926 -1.159 HAN  SN9 54 
SN9 HAN1 1HAN H 0 0 N N N 18.638 0.996  22.597 0.907   -2.318 -1.914 HAN1 SN9 55 
SN9 HAK  HAK  H 0 1 N N N 14.915 2.155  24.231 2.490   0.249  0.868  HAK  SN9 56 
SN9 HAK1 1HAK H 0 0 N N N 14.846 3.432  23.070 2.366   -1.358 1.623  HAK1 SN9 57 
SN9 HAM  HAM  H 0 1 N N N 14.911 2.013  21.527 0.119   -0.406 1.181  HAM  SN9 58 
SN9 HAM1 1HAM H 0 0 N N N 15.031 0.736  22.691 0.519   -0.263 -0.547 HAM1 SN9 59 
SN9 HBE  HBE  H 0 1 N N N 17.170 0.249  22.032 0.451   -2.860 1.055  HBE  SN9 60 
SN9 HAV  HAV  H 0 1 N N N 14.809 0.490  20.451 -1.818  -1.482 1.517  HAV  SN9 61 
SN9 HBA  HBA  H 0 1 N N N 16.514 -0.853 19.396 -3.741  -2.809 -0.234 HBA  SN9 62 
SN9 HAH  HAH  H 0 1 N N N 17.034 -2.147 19.276 -4.147  -1.006 2.195  HAH  SN9 63 
SN9 HAH1 1HAH H 0 0 N N N 17.310 -0.850 18.172 -4.094  -2.785 2.220  HAH1 SN9 64 
SN9 HAJ  HAJ  H 0 1 N N N 16.649 -3.452 17.661 -6.434  -1.964 2.193  HAJ  SN9 65 
SN9 HAJ1 1HAJ H 0 0 N N N 16.946 -2.156 16.553 -6.056  -2.864 0.705  HAJ1 SN9 66 
SN9 HAG  HAG  H 0 1 N N N 13.510 -1.337 19.369 -3.311  -0.672 -1.417 HAG  SN9 67 
SN9 HAG1 1HAG H 0 0 N N N 13.778 -0.045 18.244 -3.690  0.228  0.071  HAG1 SN9 68 
SN9 HAI  HAI  H 0 1 N N N 13.165 -2.667 17.790 -5.651  0.149  -1.444 HAI  SN9 69 
SN9 HAI1 1HAI H 0 0 N N N 13.365 -1.365 16.673 -5.599  -1.630 -1.419 HAI1 SN9 70 
SN9 HBB  HBB  H 0 1 N N N 15.016 -1.856 16.029 -6.004  0.173  1.011  HBB  SN9 71 
SN9 HAW  HAW  H 0 1 N N N 14.302 -4.305 16.322 -7.719  -1.259 -0.779 HAW  SN9 72 
SN9 HBD  HBD  H 0 1 N N N 13.167 -2.921 15.424 -7.254  1.165  -0.596 HBD  SN9 73 
SN9 HAO  HAO  H 0 1 N N N 13.368 -5.092 14.346 -10.078 0.002  -0.621 HAO  SN9 74 
SN9 HAO1 1HAO H 0 0 N N N 14.838 -4.633 13.559 -9.014  0.230  -2.031 HAO1 SN9 75 
SN9 HAS  HAS  H 0 1 N N N 13.770 -4.264 11.800 -10.650 2.075  -1.876 HAS  SN9 76 
SN9 HAS1 1HAS H 0 0 N N N 12.300 -4.703 12.591 -8.999  2.681  -1.607 HAS1 SN9 77 
SN9 HAB1 1HAB H 0 0 N N N 11.465 -1.384 10.989 -11.504 3.952  -0.799 HAB1 SN9 78 
SN9 HAB2 2HAB H 0 0 N N N 12.511 -2.695 10.313 -10.975 4.389  0.843  HAB2 SN9 79 
SN9 HAB3 3HAB H 0 0 N N N 11.037 -3.137 11.099 -9.850  4.550  -0.527 HAB3 SN9 80 
SN9 HAT  HAT  H 0 1 N N N 11.845 -1.226 13.646 -9.234  3.146  1.886  HAT  SN9 81 
SN9 HAT1 1HAT H 0 0 N N N 13.322 -0.802 12.855 -8.237  3.257  0.417  HAT1 SN9 82 
SN9 HAP  HAP  H 0 1 N N N 12.906 -1.626 15.411 -7.559  1.331  1.837  HAP  SN9 83 
SN9 HAP1 1HAP H 0 0 N N N 14.383 -1.205 14.619 -9.204  0.663  1.702  HAP1 SN9 84 
# 
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 
SN9 CAA OAY  SING N N 1  
SN9 CAA HAA1 SING N N 2  
SN9 CAA HAA2 SING N N 3  
SN9 CAA HAA3 SING N N 4  
SN9 OAY CBG  SING N N 5  
SN9 CBG CAF  SING Y N 6  
SN9 CBG CBI  DOUB Y N 7  
SN9 CAF CAE  DOUB Y N 8  
SN9 CAF HAF  SING N N 9  
SN9 CAE CAR  SING Y N 10 
SN9 CAE HAE  SING N N 11 
SN9 CAR CBH  DOUB Y N 12 
SN9 CAR HAR  SING N N 13 
SN9 CBH CBI  SING Y N 14 
SN9 CBH CBF  SING N N 15 
SN9 CBI NBK  SING N N 16 
SN9 NBK CAC  SING N N 17 
SN9 NBK CAU  SING N N 18 
SN9 CAC HAC1 SING N N 19 
SN9 CAC HAC2 SING N N 20 
SN9 CAC HAC3 SING N N 21 
SN9 CAU CAQ  SING N N 22 
SN9 CAU HAU  SING N N 23 
SN9 CAU HAU1 SING N N 24 
SN9 CAQ CBF  DOUB N N 25 
SN9 CAQ HAQ  SING N N 26 
SN9 CBF NAX  SING N N 27 
SN9 NAX CBC  SING N N 28 
SN9 NAX HAX  SING N N 29 
SN9 CBC CAL  SING N N 30 
SN9 CBC CAK  SING N N 31 
SN9 CBC HBC  SING N N 32 
SN9 CAL CAN  SING N N 33 
SN9 CAL HAL  SING N N 34 
SN9 CAL HAL1 SING N N 35 
SN9 CAN CBE  SING N N 36 
SN9 CAN HAN  SING N N 37 
SN9 CAN HAN1 SING N N 38 
SN9 CAK CAM  SING N N 39 
SN9 CAK HAK  SING N N 40 
SN9 CAK HAK1 SING N N 41 
SN9 CAM CBE  SING N N 42 
SN9 CAM HAM  SING N N 43 
SN9 CAM HAM1 SING N N 44 
SN9 CBE CAZ  SING N N 45 
SN9 CBE HBE  SING N N 46 
SN9 CAZ OAD  DOUB N N 47 
SN9 CAZ NAV  SING N N 48 
SN9 NAV CBA  SING N N 49 
SN9 NAV HAV  SING N N 50 
SN9 CBA CAH  SING N N 51 
SN9 CBA CAG  SING N N 52 
SN9 CBA HBA  SING N N 53 
SN9 CAH CAJ  SING N N 54 
SN9 CAH HAH  SING N N 55 
SN9 CAH HAH1 SING N N 56 
SN9 CAJ CBB  SING N N 57 
SN9 CAJ HAJ  SING N N 58 
SN9 CAJ HAJ1 SING N N 59 
SN9 CAG CAI  SING N N 60 
SN9 CAG HAG  SING N N 61 
SN9 CAG HAG1 SING N N 62 
SN9 CAI CBB  SING N N 63 
SN9 CAI HAI  SING N N 64 
SN9 CAI HAI1 SING N N 65 
SN9 CBB NAW  SING N N 66 
SN9 CBB HBB  SING N N 67 
SN9 NAW CBD  SING N N 68 
SN9 NAW HAW  SING N N 69 
SN9 CBD CAO  SING N N 70 
SN9 CBD CAP  SING N N 71 
SN9 CBD HBD  SING N N 72 
SN9 CAO CAS  SING N N 73 
SN9 CAO HAO  SING N N 74 
SN9 CAO HAO1 SING N N 75 
SN9 CAS NBJ  SING N N 76 
SN9 CAS HAS  SING N N 77 
SN9 CAS HAS1 SING N N 78 
SN9 NBJ CAB  SING N N 79 
SN9 NBJ CAT  SING N N 80 
SN9 CAB HAB1 SING N N 81 
SN9 CAB HAB2 SING N N 82 
SN9 CAB HAB3 SING N N 83 
SN9 CAT CAP  SING N N 84 
SN9 CAT HAT  SING N N 85 
SN9 CAT HAT1 SING N N 86 
SN9 CAP HAP  SING N N 87 
SN9 CAP HAP1 SING N N 88 
# 
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 
SN9 SMILES           ACDLabs              10.04 O=C(NC2CCC(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cccc(OC)c3N(C)CC=4)CC5 
SN9 InChI            InChI                1.02b 
InChI=1/C30H47N5O2/c1-34-18-15-25(16-19-34)31-22-11-13-24(14-12-22)33-30(36)21-7-9-23(10-8-21)32-27-17-20-35(2)29-26(27)5-4-6-28(29)37-3/h4-6,17,21-25,31-32H,7-16,18-20H2,1-3H3,(H,33,36)/t21-,22-,23+,24?/f/h33H 
SN9 InChIKey         InChI                1.02b LXOIZJXCTNTVJO-OOHSUJLTDU 
SN9 SMILES_CANONICAL CACTVS               3.341 COc1cccc2C(=CCN(C)c12)N[C@@H]3CC[C@@H](CC3)C(=O)N[C@@H]4CC[C@H](CC4)NC5CCN(C)CC5 
SN9 SMILES           CACTVS               3.341 COc1cccc2C(=CCN(C)c12)N[CH]3CC[CH](CC3)C(=O)N[CH]4CC[CH](CC4)NC5CCN(C)CC5 
SN9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)C 
SN9 SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)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 
SN9 "SYSTEMATIC NAME" ACDLabs              10.04 cis-4-[(8-methoxy-1-methyl-1,2-dihydroquinolin-4-yl)amino]-N-{trans-4-[(1-methylpiperidin-4-yl)amino]cyclohexyl}cyclohexanecarboxamide 
SN9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(8-methoxy-1-methyl-2H-quinolin-4-yl)amino]-N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]cyclohexane-1-carboxamide                
# 
