data_GQG
# 
_chem_comp.id                                    GQG 
_chem_comp.name                                  "N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2013-11-21 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        289.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GQG 
_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        4CG9 
_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 
GQG CAA  CAA  C 0 1 N N N -20.639 14.365 9.345  5.763  1.940  1.277  CAA  GQG 1  
GQG NBE  NBE  N 0 1 N N N -20.781 12.896 9.304  5.228  1.445  0.006  NBE  GQG 2  
GQG CAB  CAB  C 0 1 N N N -22.075 12.269 8.968  5.763  1.950  -1.260 CAB  GQG 3  
GQG CBA  CBA  C 0 1 Y N N -19.703 12.106 9.462  4.212  0.494  0.002  CBA  GQG 4  
GQG CAM  CAM  C 0 1 Y N N -19.865 10.721 9.421  3.689  0.000  1.197  CAM  GQG 5  
GQG CAP  CAP  C 0 1 Y N N -18.755 9.896  9.550  2.683  -0.941 1.150  CAP  GQG 6  
GQG CAL  CAL  C 0 1 Y N N -18.415 12.637 9.632  3.686  0.014  -1.197 CAL  GQG 7  
GQG CAO  CAO  C 0 1 Y N N -17.288 11.818 9.777  2.679  -0.928 -1.158 CAO  GQG 8  
GQG NBG  NBG  N 1 1 Y N N -17.459 10.427 9.749  2.214  -1.374 -0.006 NBG  GQG 9  
GQG CAS  CAS  C 0 1 N N N -16.303 9.493  9.858  1.145  -2.375 -0.010 CAS  GQG 10 
GQG CAX  CAX  C 0 1 Y N N -16.318 8.775  8.649  -0.193 -1.680 -0.007 CAX  GQG 11 
GQG CAG  CAG  C 0 1 Y N N -15.836 9.357  7.474  -0.804 -1.357 -1.205 CAG  GQG 12 
GQG CAK  CAK  C 0 1 Y N N -15.891 8.635  6.272  -2.029 -0.721 -1.208 CAK  GQG 13 
GQG CAF  CAF  C 0 1 Y N N -16.885 7.499  8.605  -0.807 -1.373 1.194  CAF  GQG 14 
GQG CAJ  CAJ  C 0 1 Y N N -16.946 6.775  7.413  -2.032 -0.737 1.202  CAJ  GQG 15 
GQG CAZ  CAZ  C 0 1 Y N N -16.451 7.344  6.238  -2.650 -0.404 -0.002 CAZ  GQG 16 
GQG CAY  CAY  C 0 1 Y N N -16.514 6.633  5.030  -3.967 0.280  0.001  CAY  GQG 17 
GQG CAI  CAI  C 0 1 Y N N -17.667 5.903  4.714  -4.588 0.596  1.208  CAI  GQG 18 
GQG CAE  CAE  C 0 1 Y N N -17.757 5.196  3.517  -5.812 1.233  1.204  CAE  GQG 19 
GQG CAH  CAH  C 0 1 Y N N -15.444 6.662  4.126  -4.584 0.613  -1.203 CAH  GQG 20 
GQG CAD  CAD  C 0 1 Y N N -15.537 5.960  2.920  -5.809 1.249  -1.194 CAD  GQG 21 
GQG CAW  CAW  C 0 1 Y N N -16.688 5.229  2.614  -6.423 1.556  0.006  CAW  GQG 22 
GQG HAA1 HAA1 H 0 0 N N N -19.605 14.627 9.613  6.545  2.673  1.081  HAA1 GQG 23 
GQG HAA2 HAA2 H 0 0 N N N -20.879 14.784 8.357  4.962  2.408  1.850  HAA2 GQG 24 
GQG HAA3 HAA3 H 0 0 N N N -21.328 14.779 10.096 6.178  1.108  1.845  HAA3 GQG 25 
GQG HAB1 HAB1 H 0 0 N N N -21.970 11.174 8.992  6.598  1.325  -1.578 HAB1 GQG 26 
GQG HAB2 HAB2 H 0 0 N N N -22.834 12.580 9.700  4.982  1.926  -2.020 HAB2 GQG 27 
GQG HAB3 HAB3 H 0 0 N N N -22.385 12.585 7.961  6.107  2.976  -1.126 HAB3 GQG 28 
GQG HAM  HAM  H 0 1 N N N -20.848 10.293 9.290  4.068  0.350  2.146  HAM  GQG 29 
GQG HAL  HAL  H 0 1 N N N -18.289 13.709 9.652  4.061  0.375  -2.143 HAL  GQG 30 
GQG HAP  HAP  H 0 1 N N N -18.884 8.825  9.497  2.272  -1.329 2.070  HAP  GQG 31 
GQG HAO  HAO  H 0 1 N N N -16.307 12.250 9.908  2.266  -1.305 -2.081 HAO  GQG 32 
GQG HAS1 HAS1 H 0 0 N N N -15.361 10.051 9.968  1.230  -2.994 -0.902 HAS1 GQG 33 
GQG HAS2 HAS2 H 0 0 N N N -16.430 8.815  10.715 1.230  -3.002 0.877  HAS2 GQG 34 
GQG HAG  HAG  H 0 1 N N N -15.424 10.355 7.491  -0.322 -1.604 -2.140 HAG  GQG 35 
GQG HAF  HAF  H 0 1 N N N -17.284 7.065  9.510  -0.327 -1.631 2.126  HAF  GQG 36 
GQG HAK  HAK  H 0 1 N N N -15.500 9.073  5.366  -2.505 -0.469 -2.144 HAK  GQG 37 
GQG HAJ  HAJ  H 0 1 N N N -17.373 5.783  7.400  -2.511 -0.498 2.140  HAJ  GQG 38 
GQG HAI  HAI  H 0 1 N N N -18.496 5.888  5.406  -4.111 0.344  2.144  HAI  GQG 39 
GQG HAH  HAH  H 0 1 N N N -14.552 7.224  4.359  -4.106 0.373  -2.141 HAH  GQG 40 
GQG HAE  HAE  H 0 1 N N N -18.645 4.626  3.287  -6.294 1.479  2.139  HAE  GQG 41 
GQG HAW  HAW  H 0 1 N N N -16.753 4.689  1.681  -7.382 2.054  0.009  HAW  GQG 42 
GQG HAD  HAD  H 0 1 N N N -14.714 5.983  2.221  -6.289 1.508  -2.127 HAD  GQG 43 
# 
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 
GQG CAA NBE  SING N N 1  
GQG NBE CAB  SING N N 2  
GQG NBE CBA  SING N N 3  
GQG CBA CAM  DOUB Y N 4  
GQG CBA CAL  SING Y N 5  
GQG CAM CAP  SING Y N 6  
GQG CAP NBG  DOUB Y N 7  
GQG CAL CAO  DOUB Y N 8  
GQG CAO NBG  SING Y N 9  
GQG NBG CAS  SING N N 10 
GQG CAS CAX  SING N N 11 
GQG CAX CAG  SING Y N 12 
GQG CAX CAF  DOUB Y N 13 
GQG CAG CAK  DOUB Y N 14 
GQG CAK CAZ  SING Y N 15 
GQG CAF CAJ  SING Y N 16 
GQG CAJ CAZ  DOUB Y N 17 
GQG CAZ CAY  SING N N 18 
GQG CAY CAI  SING Y N 19 
GQG CAY CAH  DOUB Y N 20 
GQG CAI CAE  DOUB Y N 21 
GQG CAE CAW  SING Y N 22 
GQG CAH CAD  SING Y N 23 
GQG CAD CAW  DOUB Y N 24 
GQG CAA HAA1 SING N N 25 
GQG CAA HAA2 SING N N 26 
GQG CAA HAA3 SING N N 27 
GQG CAB HAB1 SING N N 28 
GQG CAB HAB2 SING N N 29 
GQG CAB HAB3 SING N N 30 
GQG CAM HAM  SING N N 31 
GQG CAL HAL  SING N N 32 
GQG CAP HAP  SING N N 33 
GQG CAO HAO  SING N N 34 
GQG CAS HAS1 SING N N 35 
GQG CAS HAS2 SING N N 36 
GQG CAG HAG  SING N N 37 
GQG CAF HAF  SING N N 38 
GQG CAK HAK  SING N N 39 
GQG CAJ HAJ  SING N N 40 
GQG CAI HAI  SING N N 41 
GQG CAH HAH  SING N N 42 
GQG CAE HAE  SING N N 43 
GQG CAW HAW  SING N N 44 
GQG CAD HAD  SING N N 45 
# 
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 
GQG SMILES           ACDLabs              12.01 "N(c1cc[n+](cc1)Cc3ccc(c2ccccc2)cc3)(C)C"                                                                    
GQG InChI            InChI                1.03  "InChI=1S/C20H21N2/c1-21(2)20-12-14-22(15-13-20)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/q+1" 
GQG InChIKey         InChI                1.03  IPMPOJHIUNHPOG-UHFFFAOYSA-N                                                                                  
GQG SMILES_CANONICAL CACTVS               3.385 "CN(C)c1cc[n+](Cc2ccc(cc2)c3ccccc3)cc1"                                                                      
GQG SMILES           CACTVS               3.385 "CN(C)c1cc[n+](Cc2ccc(cc2)c3ccccc3)cc1"                                                                      
GQG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccccc3"                                                                      
GQG SMILES           "OpenEye OEToolkits" 1.9.2 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccccc3"                                                                      
# 
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 
GQG "SYSTEMATIC NAME" ACDLabs              12.01 "1-(biphenyl-4-ylmethyl)-4-(dimethylamino)pyridinium"          
GQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N,N-dimethyl-1-[(4-phenylphenyl)methyl]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 
GQG "Create component"  2013-11-21 EBI  
GQG "Initial release"   2014-01-15 RCSB 
GQG "Modify descriptor" 2014-09-05 RCSB 
# 
