data_NBR
#

_chem_comp.id                                   NBR
_chem_comp.name                                 "1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H36 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   2
_chem_comp.pdbx_initial_date                    2016-01-13
_chem_comp.pdbx_modified_date                   2019-10-17
_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                       484.632
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NBR
_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       5FTG
_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
NBR  CAQ   CAQ   C  0  1  N  N  N  -13.055  -1.303  -4.915  -10.636   2.845   0.996  CAQ   NBR   1  
NBR  NAP   NAP   N  0  1  N  N  N  -12.515  -0.566  -3.751  -10.304   1.440   1.246  NAP   NBR   2  
NBR  CAT   CAT   C  0  1  N  N  N  -11.073  -0.540  -3.425  -10.939   0.723   2.354  CAT   NBR   3  
NBR  CAM   CAM   C  0  1  Y  N  N  -13.382   0.202  -3.068   -9.385   0.786   0.430  CAM   NBR   4  
NBR  CAN   CAN   C  0  1  Y  N  N  -13.278   1.599  -3.160   -8.769   1.451  -0.630  CAN   NBR   5  
NBR  CAO   CAO   C  0  1  Y  N  N  -14.189   2.426  -2.504   -7.864   0.768  -1.415  CAO   NBR   6  
NBR  CAL   CAL   C  0  1  Y  N  N  -14.416  -0.379  -2.324   -9.052  -0.549   0.655  CAL   NBR   7  
NBR  CAK   CAK   C  0  1  Y  N  N  -15.326   0.438  -1.652   -8.136  -1.160  -0.176  CAK   NBR   8  
NBR  NAJ   NAJ   N  1  1  Y  N  N  -15.197   1.842  -1.719   -7.579  -0.498  -1.172  NAJ   NBR   9  
NBR  CAA   CAA   C  0  1  N  N  N  -16.169   2.712  -1.078   -6.612  -1.186  -2.031  CAA   NBR  10  
NBR  CAU   CAU   C  0  1  Y  N  N  -15.714   3.720  -0.188   -5.227  -1.020  -1.462  CAU   NBR  11  
NBR  CAZ   CAZ   C  0  1  Y  N  N  -14.626   3.532   0.648   -4.736  -1.945  -0.560  CAZ   NBR  12  
NBR  CAY   CAY   C  0  1  Y  N  N  -14.262   4.523   1.576   -3.466  -1.795  -0.036  CAY   NBR  13  
NBR  CAV   CAV   C  0  1  Y  N  N  -16.430   4.895  -0.131   -4.447   0.055  -1.847  CAV   NBR  14  
NBR  CAW   CAW   C  0  1  Y  N  N  -16.050   5.901   0.768   -3.177   0.210  -1.327  CAW   NBR  15  
NBR  CAX   CAX   C  0  1  Y  N  N  -14.965   5.713   1.632   -2.684  -0.714  -0.417  CAX   NBR  16  
NBR  OBA   OBA   O  0  1  N  N  N  -14.526   6.712   2.558   -1.434  -0.564   0.096  OBA   NBR  17  
NBR  CBB   CBB   C  0  1  N  N  N  -15.282   7.896   2.607   -0.686   0.573  -0.340  CBB   NBR  18  
NBR  CBC   CBC   C  0  1  N  N  N  -15.027   8.517   3.989    0.684   0.573   0.340  CBC   NBR  19  
NBR  OBD   OBD   O  0  1  N  N  N  -15.613   7.606   4.994    1.433  -0.564  -0.097  OBD   NBR  20  
NBR  CBE   CBE   C  0  1  Y  N  N  -15.678   8.207   6.280    2.682  -0.714   0.417  CBE   NBR  21  
NBR  CBJ   CBJ   C  0  1  Y  N  N  -15.306   9.502   6.527    3.465  -1.794   0.036  CBJ   NBR  22  
NBR  CBI   CBI   C  0  1  Y  N  N  -15.465   9.980   7.821    4.734  -1.945   0.560  CBI   NBR  23  
NBR  CBF   CBF   C  0  1  Y  N  N  -16.237   7.400   7.238    3.180   0.217   1.317  CBF   NBR  24  
NBR  CBG   CBG   C  0  1  Y  N  N  -16.403   7.892   8.573    4.450   0.062   1.838  CBG   NBR  25  
NBR  CBH   CBH   C  0  1  Y  N  N  -16.025   9.188   8.832    5.225  -1.020   1.462  CBH   NBR  26  
NBR  CAB   CAB   C  0  1  N  N  N  -16.173   9.804  10.183    6.610  -1.186   2.032  CAB   NBR  27  
NBR  NAC   NAC   N  1  1  Y  N  N  -17.332  10.705  10.084    7.578  -0.498   1.173  NAC   NBR  28  
NBR  CAD   CAD   C  0  1  Y  N  N  -18.638  10.237   9.866    7.863   0.768   1.415  CAD   NBR  29  
NBR  CAE   CAE   C  0  1  Y  N  N  -19.712  11.049   9.690    8.768   1.451   0.631  CAE   NBR  30  
NBR  CAF   CAF   C  0  1  Y  N  N  -19.609  12.458   9.658    9.384   0.786  -0.429  CAF   NBR  31  
NBR  NAI   NAI   N  0  1  N  N  N  -20.625  13.291   9.435   10.303   1.440  -1.244  NAI   NBR  32  
NBR  CAS   CAS   C  0  1  N  N  N  -21.977  12.756   9.065   10.636   2.844  -0.994  CAS   NBR  33  
NBR  CAR   CAR   C  0  1  N  N  N  -20.499  14.705   9.399   10.939   0.723  -2.352  CAR   NBR  34  
NBR  CAG   CAG   C  0  1  Y  N  N  -18.311  12.919   9.952    9.055  -0.551  -0.651  CAG   NBR  35  
NBR  CAH   CAH   C  0  1  Y  N  N  -17.273  12.106  10.129    8.143  -1.163   0.183  CAH   NBR  36  
NBR  HAQ1  HAQ1  H  0  0  N  N  N  -14.147  -1.178  -4.954   -9.956   3.484   1.559  HAQ1  NBR  37  
NBR  HAQ2  HAQ2  H  0  0  N  N  N  -12.607  -0.908  -5.839  -10.537   3.058  -0.069  HAQ2  NBR  38  
NBR  HAQ3  HAQ3  H  0  0  N  N  N  -12.812  -2.371  -4.817  -11.661   3.037   1.311  HAQ3  NBR  39  
NBR  HAT1  HAT1  H  0  0  N  N  N  -10.912   0.068  -2.522  -11.859   0.254   2.004  HAT1  NBR  40  
NBR  HAT2  HAT2  H  0  0  N  N  N  -10.719  -1.566  -3.244  -10.260  -0.043   2.728  HAT2  NBR  41  
NBR  HAT3  HAT3  H  0  0  N  N  N  -10.515  -0.102  -4.266  -11.172   1.425   3.155  HAT3  NBR  42  
NBR  HAN   HAN   H  0  1  N  N  N  -12.484   2.038  -3.745   -8.999   2.487  -0.834  HAN   NBR  43  
NBR  HAL   HAL   H  0  1  N  N  N  -14.509  -1.454  -2.270   -9.503  -1.097   1.469  HAL   NBR  44  
NBR  HAO   HAO   H  0  1  N  N  N  -14.121   3.500  -2.598   -7.383   1.275  -2.238  HAO   NBR  45  
NBR  HAK   HAK   H  0  1  N  N  N  -16.129  -0.004  -1.081   -7.872  -2.194  -0.009  HAK   NBR  46  
NBR  HAA1  HAA1  H  0  0  N  N  N  -16.725   3.219  -1.880   -6.860  -2.247  -2.080  HAA1  NBR  47  
NBR  HAA2  HAA2  H  0  0  N  N  N  -16.853   2.066  -0.509   -6.647  -0.758  -3.033  HAA2  NBR  48  
NBR  HAZ   HAZ   H  0  1  N  N  N  -14.054   2.618   0.587   -5.345  -2.786  -0.264  HAZ   NBR  49  
NBR  HAV   HAV   H  0  1  N  N  N  -17.283   5.041  -0.778   -4.832   0.774  -2.555  HAV   NBR  50  
NBR  HAY   HAY   H  0  1  N  N  N  -13.432   4.355   2.246   -3.083  -2.517   0.668  HAY   NBR  51  
NBR  HAW   HAW   H  0  1  N  N  N  -16.600   6.830   0.794   -2.568   1.049  -1.629  HAW   NBR  52  
NBR  HBB1  HBB1  H  0  0  N  N  N  -14.959   8.587   1.814   -0.555   0.528  -1.422  HBB1  NBR  53  
NBR  HBB2  HBB2  H  0  0  N  N  N  -16.351   7.670   2.483   -1.222   1.484  -0.077  HBB2  NBR  54  
NBR  HBC1  HBC1  H  0  0  N  N  N  -13.946   8.622   4.161    1.221   1.484   0.076  HBC1  NBR  55  
NBR  HBC2  HBC2  H  0  0  N  N  N  -15.506   9.505   4.052    0.553   0.528   1.421  HBC2  NBR  56  
NBR  HBJ   HBJ   H  0  1  N  N  N  -14.904  10.128   5.744    3.081  -2.518  -0.668  HBJ   NBR  57  
NBR  HBF   HBF   H  0  1  N  N  N  -16.551   6.398   6.987    2.575   1.061   1.611  HBF   NBR  58  
NBR  HBI   HBI   H  0  1  N  N  N  -15.149  10.986   8.054    5.344  -2.786   0.264  HBI   NBR  59  
NBR  HBG   HBG   H  0  1  N  N  N  -16.812   7.265   9.351    4.838   0.786   2.539  HBG   NBR  60  
NBR  HAB1  HAB1  H  0  0  N  N  N  -16.354   9.028  10.941    6.645  -0.759   3.034  HAB1  NBR  61  
NBR  HAB2  HAB2  H  0  0  N  N  N  -15.268  10.371  10.448    6.858  -2.247   2.080  HAB2  NBR  62  
NBR  HAD   HAD   H  0  1  N  N  N  -18.797   9.169   9.837    7.381   1.275   2.238  HAD   NBR  63  
NBR  HAH   HAH   H  0  1  N  N  N  -16.312  12.559  10.322    7.885  -2.200   0.021  HAH   NBR  64  
NBR  HAE   HAE   H  0  1  N  N  N  -20.686  10.599   9.569    8.997   2.487   0.835  HAE   NBR  65  
NBR  HAG   HAG   H  0  1  N  N  N  -18.151  13.984  10.038    9.510  -1.100  -1.462  HAG   NBR  66  
NBR  HAS1  HAS1  H  0  0  N  N  N  -22.677  13.593   8.923   11.480   2.901  -0.306  HAS1  NBR  67  
NBR  HAS2  HAS2  H  0  0  N  N  N  -21.900  12.180   8.131   10.900   3.329  -1.934  HAS2  NBR  68  
NBR  HAS3  HAS3  H  0  0  N  N  N  -22.345  12.103   9.870    9.775   3.349  -0.555  HAS3  NBR  69  
NBR  HAR1  HAR1  H  0  0  N  N  N  -21.482  15.156   9.198   10.174   0.374  -3.046  HAR1  NBR  70  
NBR  HAR2  HAR2  H  0  0  N  N  N  -20.122  15.064  10.368   11.623   1.393  -2.873  HAR2  NBR  71  
NBR  HAR3  HAR3  H  0  0  N  N  N  -19.795  14.990   8.603   11.493  -0.131  -1.963  HAR3  NBR  72  
#   #
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
NBR  CAQ  NAP   SING  N  N   1  
NBR  NAP  CAT   SING  N  N   2  
NBR  NAP  CAM   SING  N  N   3  
NBR  CAM  CAN   DOUB  Y  N   4  
NBR  CAM  CAL   SING  Y  N   5  
NBR  CAN  CAO   SING  Y  N   6  
NBR  CAO  NAJ   DOUB  Y  N   7  
NBR  CAL  CAK   DOUB  Y  N   8  
NBR  CAK  NAJ   SING  Y  N   9  
NBR  NAJ  CAA   SING  N  N  10  
NBR  CAA  CAU   SING  N  N  11  
NBR  CAU  CAZ   SING  Y  N  12  
NBR  CAU  CAV   DOUB  Y  N  13  
NBR  CAZ  CAY   DOUB  Y  N  14  
NBR  CAY  CAX   SING  Y  N  15  
NBR  CAV  CAW   SING  Y  N  16  
NBR  CAW  CAX   DOUB  Y  N  17  
NBR  CAX  OBA   SING  N  N  18  
NBR  OBA  CBB   SING  N  N  19  
NBR  CBB  CBC   SING  N  N  20  
NBR  CBC  OBD   SING  N  N  21  
NBR  OBD  CBE   SING  N  N  22  
NBR  CBE  CBJ   SING  Y  N  23  
NBR  CBE  CBF   DOUB  Y  N  24  
NBR  CBJ  CBI   DOUB  Y  N  25  
NBR  CBI  CBH   SING  Y  N  26  
NBR  CBF  CBG   SING  Y  N  27  
NBR  CBG  CBH   DOUB  Y  N  28  
NBR  CBH  CAB   SING  N  N  29  
NBR  CAB  NAC   SING  N  N  30  
NBR  NAC  CAD   SING  Y  N  31  
NBR  NAC  CAH   DOUB  Y  N  32  
NBR  CAD  CAE   DOUB  Y  N  33  
NBR  CAE  CAF   SING  Y  N  34  
NBR  CAF  NAI   SING  N  N  35  
NBR  CAF  CAG   DOUB  Y  N  36  
NBR  NAI  CAS   SING  N  N  37  
NBR  NAI  CAR   SING  N  N  38  
NBR  CAG  CAH   SING  Y  N  39  
NBR  CAQ  HAQ1  SING  N  N  40  
NBR  CAQ  HAQ2  SING  N  N  41  
NBR  CAQ  HAQ3  SING  N  N  42  
NBR  CAT  HAT1  SING  N  N  43  
NBR  CAT  HAT2  SING  N  N  44  
NBR  CAT  HAT3  SING  N  N  45  
NBR  CAN  HAN   SING  N  N  46  
NBR  CAL  HAL   SING  N  N  47  
NBR  CAO  HAO   SING  N  N  48  
NBR  CAK  HAK   SING  N  N  49  
NBR  CAA  HAA1  SING  N  N  50  
NBR  CAA  HAA2  SING  N  N  51  
NBR  CAZ  HAZ   SING  N  N  52  
NBR  CAV  HAV   SING  N  N  53  
NBR  CAY  HAY   SING  N  N  54  
NBR  CAW  HAW   SING  N  N  55  
NBR  CBB  HBB1  SING  N  N  56  
NBR  CBB  HBB2  SING  N  N  57  
NBR  CBC  HBC1  SING  N  N  58  
NBR  CBC  HBC2  SING  N  N  59  
NBR  CBJ  HBJ   SING  N  N  60  
NBR  CBF  HBF   SING  N  N  61  
NBR  CBI  HBI   SING  N  N  62  
NBR  CBG  HBG   SING  N  N  63  
NBR  CAB  HAB1  SING  N  N  64  
NBR  CAB  HAB2  SING  N  N  65  
NBR  CAD  HAD   SING  N  N  66  
NBR  CAH  HAH   SING  N  N  67  
NBR  CAE  HAE   SING  N  N  68  
NBR  CAG  HAG   SING  N  N  69  
NBR  CAS  HAS1  SING  N  N  70  
NBR  CAS  HAS2  SING  N  N  71  
NBR  CAS  HAS3  SING  N  N  72  
NBR  CAR  HAR1  SING  N  N  73  
NBR  CAR  HAR2  SING  N  N  74  
NBR  CAR  HAR3  SING  N  N  75  
#   #
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
NBR  InChI             InChI                 1.03   "InChI=1S/C30H36N4O2/c1-31(2)27-13-17-33(18-14-27)23-25-5-9-29(10-6-25)35-21-22-36-30-11-7-26(8-12-30)24-34-19-15-28(16-20-34)32(3)4/h5-20H,21-24H2,1-4H3/q+2"  
NBR  InChIKey          InChI                 1.03   SBSYTSUJNSFXCL-UHFFFAOYSA-N  
NBR  SMILES_CANONICAL  CACTVS                3.385  "CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(cc4)N(C)C)cc3)cc2)cc1"  
NBR  SMILES            CACTVS                3.385  "CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(cc4)N(C)C)cc3)cc2)cc1"  
NBR  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)OCCOc3ccc(cc3)C[n+]4ccc(cc4)N(C)C"  
NBR  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)OCCOc3ccc(cc3)C[n+]4ccc(cc4)N(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          NBR
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-~{N},~{N}-dimethyl-pyridin-1-ium-4-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NBR  "Create component"    2016-01-13  EBI   
NBR  "Initial release"     2016-03-23  RCSB  
NBR  "Other modification"  2019-10-17  PDBE  
##
